diff --git a/.github/workflows/cd.yml b/.github/workflows/cd.yml index 93da81f..85f1b65 100644 --- a/.github/workflows/cd.yml +++ b/.github/workflows/cd.yml @@ -12,31 +12,14 @@ jobs: steps: - uses: actions/checkout@v2 - - name: Set up Python - uses: actions/setup-python@v1 - with: - python-version: 3.8 - id: cache-pip - - uses: actions/cache@v1 - with: - path: ~/.cache/pip - key: pip-${{ matrix.python-version }}-tests-${{ hashFiles('**/setup.json') }} - restore-keys: - pip-${{ matrix.python-version }}-tests - name: Set up Python uses: actions/setup-python@v2 with: - python-version: ${{ matrix.python }} + python-version: 3.8 - name: Upgrade pip - run: | - pip install --upgrade pip - pip --version - - name: Install wheel - run: pip install wheel + run: pip install --upgrade pip - name: Install AiiDA-LAMMPS - run: | - pip install -e .[testing,pre-commit] - pip freeze + run: pip install pre-commit - name: Run pre-commit run: pre-commit run --all-files || ( git diff; git status; exit 1; ) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index f092092..4daa1d9 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -12,31 +12,14 @@ jobs: steps: - uses: actions/checkout@v2 - - name: Set up Python - uses: actions/setup-python@v1 - with: - python-version: 3.8 - id: cache-pip - - uses: actions/cache@v1 - with: - path: ~/.cache/pip - key: pip-${{ matrix.python-version }}-tests-${{ hashFiles('**/setup.json') }} - restore-keys: - pip-${{ matrix.python-version }}-tests - name: Set up Python uses: actions/setup-python@v2 with: - python-version: ${{ matrix.python }} + python-version: 3.8 - name: Upgrade pip - run: | - pip install --upgrade pip - pip --version - - name: Install wheel - run: pip install wheel + run: pip install --upgrade pip - name: Install AiiDA-LAMMPS - run: | - pip install -e .[testing,pre-commit] - pip freeze + run: pip install pre-commit - name: Run pre-commit run: pre-commit run --all-files || ( git diff; git status; exit 1; ) diff --git a/.gitignore b/.gitignore index cf6ec55..99c9807 100644 --- a/.gitignore +++ b/.gitignore @@ -1,21 +1,47 @@ -*.pyc -*.swo -*.swp -~* -*~ + build/ -dist/ -.project -*.egg* -.DS_Store -.idea/ -.tox/ -.pytest_cache/ -.idea/vcs.xml postgres*.log .aiida_envs.yaml -.vscode/ -docs/_build/ -pip-wheel-metadata/ example_inputs/ pytest_workdir/ + + +*.pyc +*~ +*.swp +*.project +*.pydevproject +.settings +.DS_Store +*/.DS_Store +*/*/.DS_Store +*/*/*/.DS_Store +.metadata +.ipynb_checkpoints +.project +.idea/vcs.xml + +/venv*/ +/.idea/ +*.egg-info +.eggs +.vscode +.tox + +# files created by coverage +.cache +.pytest_cache +.coverage +coverage.xml + +# Files created by RPN tests +**/polish_workchains/polish* + +# Build files +dist/ +pip-wheel-metadata + +# Docs +docs/_build/ +docs/build +docs/source/reference/apidoc diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 4191fd6..37dcb8c 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -3,14 +3,14 @@ exclude: > (?x)^( - aiida_lammps/tests/input_files/.*| - aiida_lammps/tests/.*txt + tests/input_files/.*| + tests/.*txt )$ repos: - repo: https://github.com/pre-commit/pre-commit-hooks - rev: v3.2.0 + rev: v4.1.0 hooks: - id: check-json - id: check-yaml @@ -18,27 +18,23 @@ repos: - id: trailing-whitespace - repo: https://github.com/timothycrosley/isort - rev: 5.5.3 + rev: 5.10.1 hooks: - id: isort - repo: https://github.com/psf/black - rev: 20.8b1 + rev: 22.3.0 hooks: - id: black - repo: https://gitlab.com/pycqa/flake8 - rev: 3.8.3 + rev: 3.9.2 hooks: - id: flake8 # additional_dependencies: # - flake8-bugbear==20.1.4 # - flake8-builtins==1.5.3 # - flake8-comprehensions==3.2.3 - exclude: > - (?x)^( - aiida_lammps/calculations/dynaphopy.py - )$ - repo: local hooks: diff --git a/.readthedocs.yml b/.readthedocs.yml index 1863741..0d0b035 100644 --- a/.readthedocs.yml +++ b/.readthedocs.yml @@ -1,7 +1,7 @@ version: 2 python: - version: 3 + version: "3.8" install: - method: pip path: . diff --git a/MANIFEST.in b/MANIFEST.in index 6f2e1f5..2283504 100644 --- a/MANIFEST.in +++ b/MANIFEST.in @@ -2,3 +2,4 @@ include LICENSE include setup.json include aiida_lammps/tests/input_files/* include aiida_lammps/validation/schemas/*.json +include aiida_lammps/data/* diff --git a/README.md b/README.md index 08931a8..0ad3c67 100644 --- a/README.md +++ b/README.md @@ -11,10 +11,6 @@ This plugin contains 4 code types: - `lammps.forces`: Atomic single-point forces calculation - `lammps.optimize`: Crystal structure optimization - `lammps.md`: Molecular dynamics calculation -- `lammps.combinate`: DynaPhoPy calculation using LAMMPS MD trajectory (currently untested) - -Note: `lammps.combinate` requires `aiida-phonopy` (https://github.com/abelcarreras/aiida-phonopy) -plugin to work, DynaPhoPy can be found in: https://github.com/abelcarreras/aiida-phonopy - [AiiDA LAMMPS plugin](#aiida-lammps-plugin) - [Installation](#installation) @@ -53,9 +49,9 @@ and there are many test examples in **/aiida_lammps/tests/test_calculations**. ### Code Setup ```python -from aiida_lammps.tests.utils import ( +from tests.utils import ( get_or_create_local_computer, get_or_create_code) -from aiida_lammps.tests.utils import lammps_version +from tests.utils import lammps_version computer_local = get_or_create_local_computer('work_directory', 'localhost') code_lammps_force = get_or_create_code('lammps.force', computer_local, 'lammps') diff --git a/aiida_lammps/__init__.py b/aiida_lammps/__init__.py index 777f190..2598895 100644 --- a/aiida_lammps/__init__.py +++ b/aiida_lammps/__init__.py @@ -1 +1,2 @@ +"""AiiDA plugin for the LAMMPS code""" __version__ = "0.8.0" diff --git a/aiida_lammps/calculations/dynaphopy.py b/aiida_lammps/calculations/dynaphopy.py deleted file mode 100644 index 5571c76..0000000 --- a/aiida_lammps/calculations/dynaphopy.py +++ /dev/null @@ -1,203 +0,0 @@ -from aiida.common.datastructures import CalcInfo, CodeInfo -from aiida.common.exceptions import InputValidationError -from aiida.common.utils import classproperty -from aiida.engine import CalcJob -from aiida.orm import ArrayData, StructureData, TrajectoryData -from aiida_phonopy.common.raw_parsers import get_force_constants, get_poscar_txt - -from aiida_lammps.common.generate_input_files import ( - get_trajectory_txt, - parameters_to_input_file, -) - - -class DynaphopyCalculation(CalcJob): - """ - A basic plugin for calculating force constants using Phonopy. - - Requirement: the node should be able to import phonopy - """ - - def _init_internal_params(self): - super(DynaphopyCalculation, self)._init_internal_params() - - self._INPUT_FILE_NAME = "input_dynaphopy" - self._INPUT_TRAJECTORY = "trajectory" - self._INPUT_CELL = "POSCAR" - self._INPUT_FORCE_CONSTANTS = "FORCE_CONSTANTS" - - self._OUTPUT_FORCE_CONSTANTS = "FORCE_CONSTANTS_OUT" - self._OUTPUT_FILE_NAME = "OUTPUT" - self._OUTPUT_QUASIPARTICLES = "quasiparticles_data.yaml" - - self._default_parser = "dynaphopy" - - @classproperty - def _use_methods(cls): - """ - Additional use_* methods for the namelists class. - """ - retdict = JobCalculation._use_methods - retdict.update( - { - "parameters": { - "valid_types": ParameterData, - "additional_parameter": None, - "linkname": "parameters", - "docstring": ( - "Use a node that specifies the dynaphopy input " - "for the namelists" - ), - }, - "trajectory": { - "valid_types": TrajectoryData, - "additional_parameter": None, - "linkname": "trajectory", - "docstring": ( - "Use a node that specifies the trajectory data " - "for the namelists" - ), - }, - "force_constants": { - "valid_types": ArrayData, - "additional_parameter": None, - "linkname": "force_constants", - "docstring": ( - "Use a node that specifies the force_constants " - "for the namelists" - ), - }, - "structure": { - "valid_types": StructureData, - "additional_parameter": None, - "linkname": "structure", - "docstring": "Use a node for the structure", - }, - } - ) - return retdict - - def _prepare_for_submission(self, tempfolder, inputdict): - """ - This is the routine to be called when you want to create - the input files and related stuff with a plugin. - - :param tempfolder: a aiida.common.folders.Folder subclass where - the plugin should put all its files. - :param inputdict: a dictionary with the input nodes, as they would - be returned by get_inputdata_dict (without the Code!) - """ - - try: - parameters_data = inputdict.pop(self.get_linkname("parameters")) - except KeyError: - pass - # raise InputValidationError("No parameters specified for this " - # "calculation") - if not isinstance(parameters_data, ParameterData): - raise InputValidationError("parameters is not of type " "ParameterData") - - try: - structure = inputdict.pop(self.get_linkname("structure")) - except KeyError: - raise InputValidationError("no structure is specified for this calculation") - - try: - trajectory = inputdict.pop(self.get_linkname("trajectory")) - except KeyError: - raise InputValidationError("trajectory is specified for this calculation") - - try: - force_constants = inputdict.pop(self.get_linkname("force_constants")) - except KeyError: - raise InputValidationError( - "no force_constants is specified for this calculation" - ) - - try: - code = inputdict.pop(self.get_linkname("code")) - except KeyError: - raise InputValidationError("no code is specified for this calculation") - - time_step = trajectory.get_times()[1] - trajectory.get_times()[0] - - ############################## - # END OF INITIAL INPUT CHECK # - ############################## - - # =================== prepare the python input files ===================== - - cell_txt = get_poscar_txt(structure) - input_txt = parameters_to_input_file(parameters_data) - force_constants_txt = get_force_constants(force_constants) - trajectory_txt = get_trajectory_txt(trajectory) - - # =========================== dump to file ============================= - - input_filename = tempfolder.get_abs_path(self._INPUT_FILE_NAME) - with open(input_filename, "w") as infile: - infile.write(input_txt) - - cell_filename = tempfolder.get_abs_path(self._INPUT_CELL) - with open(cell_filename, "w") as infile: - infile.write(cell_txt) - - force_constants_filename = tempfolder.get_abs_path(self._INPUT_FORCE_CONSTANTS) - with open(force_constants_filename, "w") as infile: - infile.write(force_constants_txt) - - trajectory_filename = tempfolder.get_abs_path(self._INPUT_TRAJECTORY) - with open(trajectory_filename, "w") as infile: - infile.write(trajectory_txt) - - # ============================ calcinfo ================================ - - local_copy_list = [] - remote_copy_list = [] - # additional_retrieve_list = settings_dict.pop("ADDITIONAL_RETRIEVE_LIST",[]) - - calcinfo = CalcInfo() - - calcinfo.uuid = self.uuid - # Empty command line by default - calcinfo.local_copy_list = local_copy_list - calcinfo.remote_copy_list = remote_copy_list - - # Retrieve files - calcinfo.retrieve_list = [ - self._OUTPUT_FILE_NAME, - self._OUTPUT_FORCE_CONSTANTS, - self._OUTPUT_QUASIPARTICLES, - ] - - codeinfo = CodeInfo() - codeinfo.cmdline_params = [ - self._INPUT_FILE_NAME, - self._INPUT_TRAJECTORY, - "-ts", - "{}".format(time_step), - "--silent", - "-sfc", - self._OUTPUT_FORCE_CONSTANTS, - "-thm", # '--resolution 0.01', - "-psm", - "2", - "--normalize_dos", - "-sdata", - ] - - if "temperature" in parameters_data.get_dict(): - codeinfo.cmdline_params.append("--temperature") - codeinfo.cmdline_params.append( - "{}".format(parameters_data.dict.temperature) - ) - - if "md_commensurate" in parameters_data.get_dict(): - if parameters_data.dict.md_commensurate: - codeinfo.cmdline_params.append("--MD_commensurate") - - codeinfo.stdout_name = self._OUTPUT_FILE_NAME - codeinfo.code_uuid = code.uuid - codeinfo.withmpi = False - calcinfo.codes_info = [codeinfo] - return calcinfo diff --git a/aiida_lammps/calculations/lammps/__init__.py b/aiida_lammps/calculations/lammps/__init__.py index ca015a6..905e402 100644 --- a/aiida_lammps/calculations/lammps/__init__.py +++ b/aiida_lammps/calculations/lammps/__init__.py @@ -1,3 +1,8 @@ +"""Base LAMMPS calculation for AiiDA.""" +# pylint: disable=duplicate-code, duplicate-code +import itertools + +from aiida import orm from aiida.common import CalcInfo, CodeInfo from aiida.common.exceptions import ValidationError from aiida.engine import CalcJob @@ -9,9 +14,19 @@ from aiida_lammps.data.potential import EmpiricalPotential -def get_supercell(structure, supercell_shape): - import itertools +def get_supercell( + structure: orm.StructureData, + supercell_shape: orm.Dict, +) -> orm.StructureData: + """Generate a supercell from a given StructureData + :param structure: original structure that will be used to generate the supercell + :type structure: orm.StructureData + :param supercell_shape: dictionary with the supercell information + :type supercell_shape: orm.Dict + :return: generated supercell + :rtype: orm.StructureData + """ symbols = np.array([site.kind_name for site in structure.sites]) positions = np.array([site.position for site in structure.sites]) cell = np.array(structure.cell) @@ -21,16 +36,22 @@ def get_supercell(structure, supercell_shape): supercell = StructureData(cell=supercell_array) for k in range(positions.shape[0]): - for r in itertools.product(*[range(i) for i in supercell_shape[::-1]]): - position = positions[k, :] + np.dot(np.array(r[::-1]), cell) + for entry in itertools.product(*[range(i) for i in supercell_shape[::-1]]): + position = positions[k, :] + np.dot(np.array(entry[::-1]), cell) symbol = symbols[k] supercell.append_atom(position=position, symbols=symbol) return supercell -def get_force_constants(force_constants): +def get_force_constants(force_constants: orm.ArrayData) -> str: + """Get the force constants in text format + :param force_constants: Array with the information needed for the force constants + :type force_constants: orm.ArrayData + :return: force constants in text + :rtype: str + """ force_constants = force_constants.get_array("force_constants") fc_shape = force_constants.shape @@ -44,10 +65,17 @@ def get_force_constants(force_constants): return fc_txt -def structure_to_poscar(structure): +def structure_to_poscar(structure: orm.StructureData) -> str: + """Write the structure into a POSCAR + :param structure: structure used for the simulation + :type structure: orm.StructureData + :return: POSCAR format for the structure + :rtype: str + """ atom_type_unique = np.unique( - [site.kind_name for site in structure.sites], return_index=True + [site.kind_name for site in structure.sites], + return_index=True, )[1] labels = np.diff(np.append(atom_type_unique, [len(structure.sites)])) @@ -55,35 +83,18 @@ def structure_to_poscar(structure): poscar += "\n1.0\n" cell = structure.cell for row in cell: - poscar += "{0: 22.16f} {1: 22.16f} {2: 22.16f}\n".format(*row) + poscar += f"{row[0]: 22.16f} {row[1]: 22.16f} {row[2]: 22.16f}\n" poscar += " ".join(np.unique([site.kind_name for site in structure.sites])) + "\n" poscar += " ".join(np.array(labels, dtype=str)) + "\n" poscar += "Cartesian\n" for site in structure.sites: - poscar += "{0: 22.16f} {1: 22.16f} {2: 22.16f}\n".format(*site.position) + poscar += f"{site.position[0]: 22.16f} " + poscar += f"{site.position[1]: 22.16f} " + poscar += f"{site.position[2]: 22.16f}\n" return poscar -def parameters_to_input_file(parameters_object): - - parameters = parameters_object.get_dict() - input_file = "STRUCTURE FILE POSCAR\nPOSCAR\n\n" - input_file += "FORCE CONSTANTS\nFORCE_CONSTANTS\n\n" - input_file += "PRIMITIVE MATRIX\n" - input_file += ("{} {} {} \n").format(*np.array(parameters["primitive"])[0]) - input_file += ("{} {} {} \n").format(*np.array(parameters["primitive"])[1]) - input_file += ("{} {} {} \n").format(*np.array(parameters["primitive"])[2]) - input_file += "\n" - input_file += "SUPERCELL MATRIX PHONOPY\n" - input_file += ("{} {} {} \n").format(*np.array(parameters["supercell"])[0]) - input_file += ("{} {} {} \n").format(*np.array(parameters["supercell"])[1]) - input_file += ("{} {} {} \n").format(*np.array(parameters["supercell"])[2]) - input_file += "\n" - - return input_file - - class BaseLammpsCalculation(CalcJob): """ A basic plugin for calculating force constants using Lammps. @@ -105,9 +116,22 @@ class BaseLammpsCalculation(CalcJob): @classmethod def define(cls, spec): super(BaseLammpsCalculation, cls).define(spec) - spec.input("structure", valid_type=StructureData, help="the structure") - spec.input("potential", valid_type=EmpiricalPotential, help="lammps potential") - spec.input("parameters", valid_type=Dict, help="the parameters", required=False) + spec.input( + "structure", + valid_type=StructureData, + help="the structure", + ) + spec.input( + "potential", + valid_type=EmpiricalPotential, + help="lammps potential", + ) + spec.input( + "parameters", + valid_type=Dict, + help="the parameters", + required=False, + ) spec.input( "metadata.options.cell_transform_filename", valid_type=str, @@ -142,7 +166,8 @@ def define(cls, spec): ) spec.default_output_node = "results" - # Unrecoverable errors: resources like the retrieved folder or its expected contents are missing + # Unrecoverable errors: resources like the retrieved folder or + # its expected contents are missing spec.exit_code( 200, "ERROR_NO_RETRIEVED_FOLDER", @@ -174,7 +199,8 @@ def define(cls, spec): message="the stderr output file was not found", ) - # Unrecoverable errors: required retrieved files could not be read, parsed or are otherwise incomplete + # Unrecoverable errors: required retrieved files could not be read, + # parsed or are otherwise incomplete spec.exit_code( 300, "ERROR_LOG_PARSING", @@ -211,13 +237,39 @@ def define(cls, spec): ) @staticmethod - def validate_parameters(param_data, potential_object): + def validate_parameters(param_data, potential_object) -> bool: + """Validate the input parameters against a schema. + + :param param_data: input parameters to be checked + :type param_data: [type] + :param potential_object: LAMMPS potential object + :type potential_object: [type] + :return: whether or not the input parameters are valid + :rtype: bool + """ + # pylint: disable=unused-argument return True - def prepare_extra_files(self, tempfolder, potential_object): + def prepare_extra_files(self, tempfolder, potential_object) -> bool: + """Check if extra files need to be prepared for the calculation + + :param tempfolder: temporary folder for the calculation files + :type tempfolder: [type] + :param potential_object: LAMMPS potential + :type potential_object: [type] + :return: whether or not extra files need to be prepared for the calculation + :rtype: bool + """ + # pylint: disable=no-self-use, unused-argument return True - def get_retrieve_lists(self): + def get_retrieve_lists(self) -> list: + """Get the list of files to be retrieved. + + :return: list of files that should be retrieved + :rtype: list + """ + # pylint: disable=no-self-use return [], [] @staticmethod @@ -230,14 +282,34 @@ def create_main_input_content( system_filename, restart_filename, ): + """Generate the main input file for the lammps simulation. + + :param parameter_data: Data needed to describe the simulation + :type parameter_data: [type] + :param potential_data: Data that describes the potential + :type potential_data: [type] + :param kind_symbols: Symbols of the atoms present in the simulation box + :type kind_symbols: [type] + :param structure_filename: Name of the structure file + :type structure_filename: [type] + :param trajectory_filename: Name of the trajectory file + :type trajectory_filename: [type] + :param system_filename: Name of the system file + :type system_filename: [type] + :param restart_filename: Name of the restart file + :type restart_filename: [type] + :raises NotImplementedError: [description] + """ + # pylint: disable=no-self-use, too-many-arguments, unused-argument, duplicate-code, arguments-differ raise NotImplementedError - def prepare_for_submission(self, tempfolder): + def prepare_for_submission(self, tempfolder): # pylint: disable=arguments-differ """Create the input files from the input nodes passed to this instance of the `CalcJob`. :param tempfolder: an `aiida.common.folders.Folder` to temporarily write files on disk :return: `aiida.common.CalcInfo` instance """ + # pylint: disable=too-many-locals # assert that the potential and structure have the same kind elements if self.inputs.potential.allowed_element_names is not None and not set( k.symbol for k in self.inputs.structure.kinds diff --git a/aiida_lammps/calculations/lammps/base.py b/aiida_lammps/calculations/lammps/base.py new file mode 100644 index 0000000..19e3a3c --- /dev/null +++ b/aiida_lammps/calculations/lammps/base.py @@ -0,0 +1,277 @@ +""" +A basic plugin for performing calculations in ``LAMMPS`` using aiida. + +The plugin will take the input parameters validate them against a schema +and then use them to generate the ``LAMMPS`` input file. The input file +is generated depending on the parameters provided, the type of potential, +the input structure and whether or not a restart file is provided. +""" +from aiida import orm +from aiida.common import datastructures +from aiida.engine import CalcJob + +from aiida_lammps.common.generate_structure import generate_lammps_structure +from aiida_lammps.common.input_generator import generate_input_file +from aiida_lammps.data.lammps_potential import LammpsPotentialData +from aiida_lammps.data.trajectory import LammpsTrajectory + + +class BaseLammpsCalculation(CalcJob): + """ + A basic plugin for performing calculations in ``LAMMPS`` using aiida. + + The plugin will take the input parameters validate them against a schema + and then use them to generate the ``LAMMPS`` input file. The input file + is generated depending on the parameters provided, the type of potential, + the input structure and whether or not a restart file is provided. + """ + + _INPUT_FILENAME = "input.in" + _STRUCTURE_FILENAME = "structure.dat" + + _DEFAULT_LOGFILE_FILENAME = "log.lammps" + _DEFAULT_OUTPUT_FILENAME = "lammps_output" + _DEFAULT_TRAJECTORY_FILENAME = "aiida_lampps.trajectory.dump" + _DEFAULT_VARIABLES_FILENAME = "aiida_lammps.yaml" + _DEFAULT_RESTART_FILENAME = "lammps.restart" + _DEFAULT_POTENTIAL_FILENAME = "potential.dat" + _DEFAULT_READ_RESTART_FILENAME = "aiida_lammps.restart" + + _DEFAULT_PARSER = "lammps.base" + + @classmethod + def define(cls, spec): + super(BaseLammpsCalculation, cls).define(spec) + spec.input( + "structure", + valid_type=orm.StructureData, + required=True, + help="Structure used in the ``LAMMPS`` calculation", + ) + spec.input( + "potential", + valid_type=LammpsPotentialData, + required=True, + help="Potential used in the ``LAMMPS`` calculation", + ) + spec.input( + "parameters", + valid_type=orm.Dict, + required=True, + help="Parameters that control the ``LAMMPS`` calculation", + ) + spec.input( + "input_restartfile", + valid_type=orm.SinglefileData, + required=False, + help="Input restartfile to continue from a previous ``LAMMPS`` calculation", + ) + spec.input( + "metadata.options.input_filename", + valid_type=str, + default=cls._INPUT_FILENAME, + ) + spec.input( + "metadata.options.structure_filename", + valid_type=str, + default=cls._STRUCTURE_FILENAME, + ) + spec.input( + "metadata.options.output_filename", + valid_type=str, + default=cls._DEFAULT_OUTPUT_FILENAME, + ) + spec.input( + "metadata.options.logfile_filename", + valid_type=str, + default=cls._DEFAULT_LOGFILE_FILENAME, + ) + spec.input( + "metadata.options.variables_filename", + valid_type=str, + default=cls._DEFAULT_VARIABLES_FILENAME, + ) + spec.input( + "metadata.options.trajectory_filename", + valid_type=str, + default=cls._DEFAULT_TRAJECTORY_FILENAME, + ) + spec.input( + "metadata.options.restart_filename", + valid_type=str, + default=cls._DEFAULT_RESTART_FILENAME, + ) + spec.input( + "metadata.options.parser_name", + valid_type=str, + default=cls._DEFAULT_PARSER, + ) + spec.output( + "results", + valid_type=orm.Dict, + required=True, + help="The data extracted from the lammps log file", + ) + spec.output( + "trajectories", + valid_type=LammpsTrajectory, + required=True, + help="The data extracted from the lammps trajectory file", + ) + spec.output( + "time_dependent_computes", + valid_type=orm.ArrayData, + required=True, + help="The data with the time dependent computes parsed from the lammps.log", + ) + spec.output( + "restartfile", + valid_type=orm.SinglefileData, + required=True, + help="The restartfile of a ``LAMMPS`` calculation", + ) + spec.output( + "structure", + valid_type=orm.StructureData, + required=False, + help="The output structure.", + ) + spec.exit_code( + 350, + "ERROR_NO_RETRIEVED_FOLDER", + message="the retrieved folder data node could not be accessed.", + invalidates_cache=True, + ) + spec.exit_code( + 351, + "ERROR_LOG_FILE_MISSING", + message="the file with the lammps log was not found", + invalidates_cache=True, + ) + spec.exit_code( + 352, + "ERROR_FINAL_VARIABLE_FILE_MISSING", + message="the file with the final variables was not found", + invalidates_cache=True, + ) + spec.exit_code( + 353, + "ERROR_TRAJECTORY_FILE_MISSING", + message="the file with the trajectories was not found", + invalidates_cache=True, + ) + spec.exit_code( + 354, + "ERROR_STDOUT_FILE_MISSING", + message="the stdout output file was not found", + ) + spec.exit_code( + 355, + "ERROR_STDERR_FILE_MISSING", + message="the stderr output file was not found", + ) + spec.exit_code( + 1001, + "ERROR_PARSING_LOGFILE", + message="error parsing the log file has failed.", + ) + spec.exit_code( + 1002, + "ERROR_PARSING_FINAL_VARIABLES", + message="error parsing the final variable file has failed.", + ) + + def prepare_for_submission(self, folder): + """ + Create the input files from the input nodes passed to this instance of the `CalcJob`. + """ + # pylint: disable=too-many-locals + + # Generate the content of the structure file based on the input + # structure + structure_filecontent, _ = generate_lammps_structure( + self.inputs.structure, + self.inputs.potential.atom_style, + ) + + # Get the name of the structure file and write it to the remote folder + _structure_filename = self.inputs.metadata.options.structure_filename + + with folder.open(_structure_filename, "w") as handle: + handle.write(structure_filecontent) + + # Get the parameters dictionary so that they can be used for creating + # the input file + _parameters = self.inputs.parameters.get_dict() + + # Get the name of the trajectory file + _trajectory_filename = self.inputs.metadata.options.trajectory_filename + + # Get the name of the variables file + _variables_filename = self.inputs.metadata.options.variables_filename + + # Get the name of the restart file + _restart_filename = self.inputs.metadata.options.restart_filename + + # Get the name of the output file + _output_filename = self.inputs.metadata.options.output_filename + + # Get the name of the logfile file + _logfile_filename = self.inputs.metadata.options.logfile_filename + + # If there is a restartfile set its name to the input variables and + # write it in the remote folder + if "input_restartfile" in self.inputs: + _read_restart_filename = self._DEFAULT_READ_RESTART_FILENAME + with folder.open(_read_restart_filename, "wb") as handle: + handle.write(self.inputs.input_restartfile.get_content()) + else: + _read_restart_filename = None + + # Write the input file content. This function will also check the + # sanity of the passed paremters when comparing it to a schema + input_filecontent = generate_input_file( + potential=self.inputs.potential, + structure=self.inputs.structure, + parameters=_parameters, + restart_filename=_restart_filename, + trajectory_filename=_trajectory_filename, + variables_filename=_variables_filename, + read_restart_filename=_read_restart_filename, + ) + + # Get the name of the input file, and write it to the remote folder + _input_filename = self.inputs.metadata.options.input_filename + + with folder.open(_input_filename, "w") as handle: + handle.write(input_filecontent) + + # Write the potential to the remote folder + with folder.open(self._DEFAULT_POTENTIAL_FILENAME, "w") as handle: + handle.write(self.inputs.potential.get_content()) + + codeinfo = datastructures.CodeInfo() + # Command line variables to ensure that the input file from LAMMPS can + # be read + codeinfo.cmdline_params = ["-in", _input_filename, "-log", _logfile_filename] + # Set the code uuid + codeinfo.code_uuid = self.inputs.code.uuid + # Set the name of the stdout + codeinfo.stdout_name = _output_filename + # Set whether or not one is running with MPI + codeinfo.withmpi = self.inputs.metadata.options.withmpi + + # Generate the datastructure for the calculation information + calcinfo = datastructures.CalcInfo() + calcinfo.uuid = str(self.uuid) + # Set the files that must be retrieved + calcinfo.retrieve_list = [] + calcinfo.retrieve_list.append(_output_filename) + calcinfo.retrieve_list.append(_logfile_filename) + calcinfo.retrieve_list.append(_restart_filename) + calcinfo.retrieve_list.append(_variables_filename) + calcinfo.retrieve_list.append(_trajectory_filename) + # Set the information of the code into the calculation datastructure + calcinfo.codes_info = [codeinfo] + + return calcinfo diff --git a/aiida_lammps/calculations/lammps/combinate.py b/aiida_lammps/calculations/lammps/combinate.py deleted file mode 100644 index 089cd22..0000000 --- a/aiida_lammps/calculations/lammps/combinate.py +++ /dev/null @@ -1,201 +0,0 @@ -# Not working with Aiida 1.0 - -from aiida.common.exceptions import InputValidationError -from aiida.orm import ArrayData, Dict -from aiida_phonopy.common.raw_parsers import ( - get_force_constants, - get_FORCE_SETS_txt, - get_poscar_txt, -) -import numpy as np - -from aiida_lammps.calculations.lammps import BaseLammpsCalculation - - -def generate_dynaphopy_input( - parameters_object, - poscar_name="POSCAR", - force_constants_name="FORCE_CONSTANTS", - force_sets_filename="FORCE_SETS", - use_sets=False, -): - - parameters = parameters_object.get_dict() - input_file = "STRUCTURE FILE POSCAR\n{}\n\n".format(poscar_name) - - if use_sets: - input_file += "FORCE SETS\n{}\n\n".format(force_sets_filename) - else: - input_file += "FORCE CONSTANTS\n{}\n\n".format(force_constants_name) - - input_file += "PRIMITIVE MATRIX\n" - input_file += "{} {} {} \n".format(*np.array(parameters["primitive"])[0]) - input_file += "{} {} {} \n".format(*np.array(parameters["primitive"])[1]) - input_file += "{} {} {} \n".format(*np.array(parameters["primitive"])[2]) - input_file += "\n" - input_file += "SUPERCELL MATRIX PHONOPY\n" - input_file += "{} {} {} \n".format(*np.array(parameters["supercell"])[0]) - input_file += "{} {} {} \n".format(*np.array(parameters["supercell"])[1]) - input_file += "{} {} {} \n".format(*np.array(parameters["supercell"])[2]) - input_file += "\n" - - return input_file - - -class CombinateCalculation(BaseLammpsCalculation): - - _POSCAR_NAME = "POSCAR" - _INPUT_FORCE_CONSTANTS = "FORCE_CONSTANTS" - _INPUT_FORCE_SETS = "FORCE_SETS" - _INPUT_FILE_NAME_DYNA = "input_dynaphopy" - _OUTPUT_FORCE_CONSTANTS = "FORCE_CONSTANTS_OUT" - _OUTPUT_QUASIPARTICLES = "quasiparticles_data.yaml" - _OUTPUT_FILE_NAME = "OUTPUT" - - # self._retrieve_list = [self._OUTPUT_QUASIPARTICLES, self._OUTPUT_FORCE_CONSTANTS, self._OUTPUT_FILE_NAME] - - @classmethod - def define(cls, spec): - super(CombinateCalculation, cls).define(spec) - spec.input( - "metadata.options.parser_name", - valid_type=str, - default="dynaphopy", - ) - spec.input("parameters_dynaphopy", valid_type=Dict, help="dynaphopy parameters") - spec.input( - "force_constants", valid_type=ArrayData, help="harmonic force constants" - ) - spec.input("force_sets", valid_type=ArrayData, help="phonopy force sets") - - # spec.input('settings', valid_type=str, default='lammps.optimize') - - @staticmethod - def create_main_input_content( - parameter_data, - potential_data, - structure_data, - structure_filename, - trajectory_filename, - system_filename, - restart_filename, - ): - - random_number = np.random.randint(10000000) - - lammps_input_file = "units {0}\n".format(potential_data.default_units) - lammps_input_file += "boundary p p p\n" - lammps_input_file += "box tilt large\n" - lammps_input_file += "atom_style {0}\n".format(potential_data.atom_style) - lammps_input_file += "read_data {}\n".format(structure_filename) - - lammps_input_file += potential_data.get_input_lines(structure_data) - - lammps_input_file += "neighbor 0.3 bin\n" - lammps_input_file += "neigh_modify every 1 delay 0 check no\n" - - lammps_input_file += ( - "velocity all create {0} {1} dist gaussian mom yes\n".format( - parameter_data.dict.temperature, random_number - ) - ) - lammps_input_file += "velocity all scale {}\n".format( - parameter_data.dict.temperature - ) - - lammps_input_file += "fix int all nvt temp {0} {0} {1}\n".format( - parameter_data.dict.temperature, parameter_data.dict.thermostat_variable - ) - - return lammps_input_file - - def prepare_extra_files(self, tempfolder, potential_object): - - if "fore_constants" in self.inputs: - force_constants = self.inputs.force_constants - else: - force_constants = None - - if "fore_constants" in self.inputs: - force_sets = self.inputs.force_sets - else: - force_sets = None - - cell_txt = get_poscar_txt(self.inputs.structure) - - cell_filename = tempfolder(self._POSCAR_NAME) - with open(cell_filename, "w") as infile: - infile.write(cell_txt) - - if force_constants is not None: - force_constants_txt = get_force_constants(force_constants) - force_constants_filename = tempfolder.get_abs_path( - self._INPUT_FORCE_CONSTANTS - ) - with open(force_constants_filename, "w") as infile: - infile.write(force_constants_txt) - - elif force_sets is not None: - force_sets_txt = get_FORCE_SETS_txt(force_sets) - force_sets_filename = tempfolder.get_abs_path(self._INPUT_FORCE_SETS) - with open(force_sets_filename, "w") as infile: - infile.write(force_sets_txt) - else: - raise InputValidationError( - "no force_sets nor force_constants are specified for this calculation" - ) - - try: - parameters_data_dynaphopy = Dict.pop( - self.get_linkname("parameters_dynaphopy") - ) - except KeyError: - raise InputValidationError( - "No dynaphopy parameters specified for this calculation" - ) - - parameters_dynaphopy_txt = generate_dynaphopy_input( - parameters_data_dynaphopy, - poscar_name=self._POSCAR_NAME, - force_constants_name=self._INPUT_FORCE_CONSTANTS, - force_sets_filename=self._INPUT_FORCE_SETS, - use_sets=force_sets is not None, - ) - - dynaphopy_filename = tempfolder.get_abs_path(self._INPUT_FILE_NAME_DYNA) - with open(dynaphopy_filename, "w") as infile: - infile.write(parameters_dynaphopy_txt) - - md_supercell = parameters_data_dynaphopy.dict.md_supercell - - time_step = self._parameters_data.dict.timestep - equilibrium_time = self._parameters_data.dict.equilibrium_steps * time_step - total_time = self._parameters_data.dict.total_steps * time_step - - self._cmdline_params = [ - self._INPUT_FILE_NAME_DYNA, - "--run_lammps", - self._INPUT_FILE_NAME, - "{}".format(total_time), - "{}".format(time_step), - "{}".format(equilibrium_time), - "--dim", - "{}".format(md_supercell[0]), - "{}".format(md_supercell[1]), - "{}".format(md_supercell[2]), - "--silent", - "-sfc", - self._OUTPUT_FORCE_CONSTANTS, - "-thm", # '--resolution 0.01', - "-psm", - "2", - "--normalize_dos", - "-sdata", - "--velocity_only", - "--temperature", - "{}".format(self._parameters_data.dict.temperature), - ] - - if "md_commensurate" in parameters_data_dynaphopy.get_dict(): - if parameters_data_dynaphopy.dict.md_commensurate: - self._cmdline_params.append("--MD_commensurate") diff --git a/aiida_lammps/calculations/lammps/force.py b/aiida_lammps/calculations/lammps/force.py index e7879c2..20fe55d 100644 --- a/aiida_lammps/calculations/lammps/force.py +++ b/aiida_lammps/calculations/lammps/force.py @@ -1,3 +1,5 @@ +"""Single point calculation of the energy in LAMMPS.""" +# pylint: disable=fixme, duplicate-code, useless-super-delegation from aiida.plugins import DataFactory from aiida_lammps.calculations.lammps import BaseLammpsCalculation @@ -6,6 +8,8 @@ class ForceCalculation(BaseLammpsCalculation): + """Calculation of a single point in LAMMPS, to obtain the energy of the system.""" + @classmethod def define(cls, spec): super(ForceCalculation, cls).define(spec) @@ -16,8 +20,6 @@ def define(cls, spec): default="lammps.force", ) - # spec.input('settings', valid_type=str, default='lammps.optimize') - spec.output( "arrays", valid_type=DataFactory("array"), @@ -35,17 +37,17 @@ def create_main_input_content( system_filename, restart_filename, ): - + # pylint: disable=too-many-arguments, too-many-locals version_date = convert_date_string( parameter_data.get_attribute("lammps_version", "11 Aug 2017") ) - lammps_input_file = "units {0}\n".format(potential_data.default_units) + lammps_input_file = f"units {potential_data.default_units}\n" lammps_input_file += "boundary p p p\n" lammps_input_file += "box tilt large\n" - lammps_input_file += "atom_style {0}\n".format(potential_data.atom_style) + lammps_input_file += f"atom_style {potential_data.atom_style}\n" - lammps_input_file += "read_data {}\n".format(structure_filename) + lammps_input_file += f"read_data {structure_filename}\n" lammps_input_file += potential_data.get_input_lines(kind_symbols) @@ -56,9 +58,7 @@ def create_main_input_content( for kwd in parameter_data.get_attribute("thermo_keywords", []): if kwd not in thermo_keywords: thermo_keywords.append(kwd) - lammps_input_file += "thermo_style custom {}\n".format( - " ".join(thermo_keywords) - ) + lammps_input_file += f'thermo_style custom {" ".join(thermo_keywords)}\n' if potential_data.atom_style == "charge": dump_variables = "element x y z fx fy fz q" @@ -69,9 +69,8 @@ def create_main_input_content( dump_variables = "element x y z fx fy fz" dump_format = "%4s %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f" - lammps_input_file += "dump aiida all custom 1 {0} {1}\n".format( - trajectory_filename, dump_variables - ) + lammps_input_file += "dump aiida all custom 1" + lammps_input_file += f" {trajectory_filename} {dump_variables}\n" # TODO find exact version when changes were made if version_date <= convert_date_string("10 Feb 2015"): @@ -79,23 +78,19 @@ def create_main_input_content( else: dump_mod_cmnd = "format line" - lammps_input_file += 'dump_modify aiida {0} "{1}"\n'.format( - dump_mod_cmnd, dump_format - ) + lammps_input_file += f'dump_modify aiida {dump_mod_cmnd} "{dump_format}"\n' lammps_input_file += "dump_modify aiida sort id\n" - lammps_input_file += "dump_modify aiida element {}\n".format( - " ".join(kind_symbols) - ) + lammps_input_file += f'dump_modify aiida element {" ".join(kind_symbols)}\n' lammps_input_file += "run 0\n" variables = parameter_data.get_attribute("output_variables", []) for var in variables: var_alias = var.replace("[", "_").replace("]", "_") - lammps_input_file += "variable {0} equal {1}\n".format(var_alias, var) - lammps_input_file += 'print "final_variable: {0} = ${{{0}}}"\n'.format( - var_alias + lammps_input_file += f"variable {var_alias} equal {var}\n" + lammps_input_file += ( + f'print "final_variable: {var_alias} = ${{{var_alias}}}"\n' ) lammps_input_file += "variable final_energy equal etotal\n" @@ -107,8 +102,18 @@ def create_main_input_content( @staticmethod def validate_parameters(param_data, potential_object): + """Validate the parameters for a force calculation. + + :param param_data: parameters for the LAMMPS force calculation + :type param_data: orm.Dict + """ if param_data is not None: validate_against_schema(param_data.get_dict(), "force.schema.json") def get_retrieve_lists(self): + """Get list of files to be retrieved when the calculation is done. + + :return: list of files to be retrieved. + :rtype: list + """ return [self.options.trajectory_suffix], [] diff --git a/aiida_lammps/calculations/lammps/md.py b/aiida_lammps/calculations/lammps/md.py index 3c18ef4..01d4ebf 100644 --- a/aiida_lammps/calculations/lammps/md.py +++ b/aiida_lammps/calculations/lammps/md.py @@ -1,3 +1,5 @@ +"""Single stage MD calculation in LAMMPS.""" +# pylint: disable=fixme, useless-super-delegation, duplicate-code from aiida.common.exceptions import InputValidationError from aiida.plugins import DataFactory import numpy as np @@ -8,6 +10,8 @@ class MdCalculation(BaseLammpsCalculation): + """Calculation of a single MD stage in LAMMPS.""" + @classmethod def define(cls, spec): super(MdCalculation, cls).define(spec) @@ -42,16 +46,16 @@ def create_main_input_content( system_filename, restart_filename, ): - + # pylint: disable=too-many-locals, too-many-arguments¸ too-many-branches, too-many-statements, duplicate-code pdict = parameter_data.get_dict() version_date = convert_date_string(pdict.get("lammps_version", "11 Aug 2017")) # Geometry Setup - lammps_input_file = "units {0}\n".format(potential_data.default_units) + lammps_input_file = f"units {potential_data.default_units}\n" lammps_input_file += "boundary p p p\n" lammps_input_file += "box tilt large\n" - lammps_input_file += "atom_style {0}\n".format(potential_data.atom_style) - lammps_input_file += "read_data {}\n".format(structure_filename) + lammps_input_file += f"atom_style {potential_data.atom_style}\n" + lammps_input_file += f"read_data {structure_filename}\n" # Potential Specification lammps_input_file += potential_data.get_input_lines(kind_symbols) @@ -59,34 +63,29 @@ def create_main_input_content( # Pairwise neighbour list creation if "neighbor" in pdict: # neighbor skin_dist bin/nsq/multi - lammps_input_file += "neighbor {0} {1}\n".format( - pdict["neighbor"][0], pdict["neighbor"][1] + lammps_input_file += ( + f'neighbor {pdict["neighbor"][0]} {pdict["neighbor"][1]}\n' ) if "neigh_modify" in pdict: # e.g. 'neigh_modify every 1 delay 0 check no\n' - lammps_input_file += "neigh_modify {}\n".format( - join_keywords(pdict["neigh_modify"]) + lammps_input_file += ( + f'neigh_modify {join_keywords(pdict["neigh_modify"])}\n' ) - # Define Timestep - lammps_input_file += "timestep {}\n".format(pdict["timestep"]) + lammps_input_file += f'timestep {pdict["timestep"]}\n' # Define computation/printing of thermodynamic info thermo_keywords = ["step", "temp", "epair", "emol", "etotal", "press"] for kwd in pdict.get("thermo_keywords", []): if kwd not in thermo_keywords: thermo_keywords.append(kwd) - lammps_input_file += "thermo_style custom {}\n".format( - " ".join(thermo_keywords) - ) + lammps_input_file += f'thermo_style custom {" ".join(thermo_keywords)}\n' lammps_input_file += "thermo 1000\n" # Define output of restart file restart = pdict.get("restart", False) if restart: - lammps_input_file += "restart {0} {1}\n".format( - restart, restart_filename - ) + lammps_input_file += f"restart {restart} {restart_filename}\n" # Set the initial velocities of atoms, if a temperature is set initial_temp, _, _ = get_path( @@ -96,26 +95,37 @@ def create_main_input_content( raise_error=False, ) if initial_temp is not None: + lammps_input_file += f"velocity all create {initial_temp} " lammps_input_file += ( - "velocity all create {0} {1} dist gaussian mom yes\n".format( - initial_temp, pdict.get("rand_seed", np.random.randint(10000000)) - ) + f'{pdict.get("rand_seed", np.random.randint(10000000))} ' ) - lammps_input_file += "velocity all scale {}\n".format(initial_temp) + lammps_input_file += "dist gaussian mom yes\n" + lammps_input_file += f"velocity all scale {initial_temp}\n" # Define Equilibration Stage - lammps_input_file += "fix int all {0} {1} {2}\n".format( - get_path(pdict, ["integration", "style"]), - join_keywords( - get_path(pdict, ["integration", "constraints"], {}, raise_error=False) - ), - join_keywords( - get_path(pdict, ["integration", "keywords"], {}, raise_error=False) - ), + lammps_input_file += "fix int all " + lammps_input_file += f'{get_path(pdict, ["integration", "style"])} ' + _temp = join_keywords( + get_path( + pdict, + ["integration", "constraints"], + {}, + raise_error=False, + ) ) + lammps_input_file += f"{_temp} " + _temp = join_keywords( + get_path( + pdict, + ["integration", "keywords"], + {}, + raise_error=False, + ) + ) + lammps_input_file += f"{_temp}\n" - lammps_input_file += "run {}\n".format( - parameter_data.dict.equilibrium_steps + lammps_input_file += ( + f"run {parameter_data.dict.equilibrium_steps}\n" ) lammps_input_file += "reset_timestep 0\n" @@ -126,9 +136,9 @@ def create_main_input_content( dump_variables = "element x y z" dump_format = "%4s %16.10f %16.10f %16.10f" - lammps_input_file += "dump aiida all custom {0} {1} {2}\n".format( - parameter_data.dict.dump_rate, trajectory_filename, dump_variables - ) + lammps_input_file += "dump aiida all custom " + lammps_input_file += f"{parameter_data.dict.dump_rate} " + lammps_input_file += f"{trajectory_filename} {dump_variables}\n" # TODO find exact version when changes were made if version_date <= convert_date_string("10 Feb 2015"): @@ -136,13 +146,9 @@ def create_main_input_content( else: dump_mod_cmnd = "format line" - lammps_input_file += 'dump_modify aiida {0} "{1}"\n'.format( - dump_mod_cmnd, dump_format - ) + lammps_input_file += f'dump_modify aiida {dump_mod_cmnd} "{dump_format}"\n' lammps_input_file += "dump_modify aiida sort id\n" - lammps_input_file += "dump_modify aiida element {}\n".format( - " ".join(kind_symbols) - ) + lammps_input_file += f'dump_modify aiida element {" ".join(kind_symbols)}\n' variables = pdict.get("output_variables", []) if variables and "step" not in variables: @@ -153,18 +159,17 @@ def create_main_input_content( for var in variables: var_alias = var.replace("[", "_").replace("]", "_") var_aliases.append(var_alias) - lammps_input_file += "variable {0} equal {1}\n".format(var_alias, var) + lammps_input_file += f"variable {var_alias} equal {var}\n" if variables: - lammps_input_file += 'fix sys_info all print {0} "{1}" title "{2}" file {3} screen no\n'.format( - parameter_data.dict.dump_rate, - " ".join(["${{{0}}}".format(v) for v in var_aliases]), - " ".join(var_aliases), - system_filename, + lammps_input_file += "fix sys_info all print" + lammps_input_file += f" {parameter_data.dict.dump_rate}" + lammps_input_file += ( + f' "{" ".join(["${{{0}}}".format(v) for v in var_aliases])}"' ) + lammps_input_file += f' title "{" ".join(var_aliases)}"' + lammps_input_file += f" file {system_filename} screen no\n" - lammps_input_file += "run {}\n".format( - parameter_data.dict.total_steps - ) + lammps_input_file += f"run {parameter_data.dict.total_steps}\n" lammps_input_file += "variable final_energy equal etotal\n" lammps_input_file += 'print "final_energy: ${final_energy}"\n' @@ -184,9 +189,8 @@ def validate_parameters(param_data, potential_object): punits = param_data.get_dict()["units"] if not punits == potential_object.default_units: raise InputValidationError( - "the units of the parameters ({}) and potential ({}) are different".format( - punits, potential_object.default_units - ) + f"the units of the parameters ({punits}) and potential " + f"({potential_object.default_units}) are different" ) return True diff --git a/aiida_lammps/calculations/lammps/md_multi.py b/aiida_lammps/calculations/lammps/md_multi.py index 1c7dcef..c33e2c5 100644 --- a/aiida_lammps/calculations/lammps/md_multi.py +++ b/aiida_lammps/calculations/lammps/md_multi.py @@ -1,3 +1,5 @@ +"""Run a multi-stage molecular dynamic simulation.""" +# pylint: disable=fixme from aiida.common.exceptions import InputValidationError from aiida.plugins import DataFactory @@ -44,24 +46,21 @@ def create_main_input_content( system_filename, restart_filename, ): + # pylint: disable=too-many-arguments, too-many-locals, too-many-branches, too-many-statements pdict = parameter_data.get_dict() version_date = convert_date_string(pdict.get("lammps_version", "11 Aug 2017")) lammps_input_file = "" - lammps_input_file += "# Input written to comply with LAMMPS {}\n".format( - version_date - ) + lammps_input_file += f"# Input written to comply with LAMMPS {version_date}\n" # Configuration setup lammps_input_file += "\n# Atomic Configuration\n" - lammps_input_file += "units {0}\n".format( - potential_data.default_units - ) + lammps_input_file += f"units {potential_data.default_units}\n" lammps_input_file += "boundary p p p\n" # TODO allow non-periodic lammps_input_file += "box tilt large\n" - lammps_input_file += "atom_style {0}\n".format(potential_data.atom_style) - lammps_input_file += "read_data {}\n".format(structure_filename) + lammps_input_file += f"atom_style {potential_data.atom_style}\n" + lammps_input_file += f"read_data {structure_filename}\n" # Potential specification lammps_input_file += "\n# Potential Setup\n" @@ -71,16 +70,16 @@ def create_main_input_content( lammps_input_file += "\n# General Setup\n" if "neighbor" in pdict: # neighbor skin_dist bin/nsq/multi - lammps_input_file += "neighbor {0} {1}\n".format( - pdict["neighbor"][0], pdict["neighbor"][1] + lammps_input_file += ( + f'neighbor {pdict["neighbor"][0]} {pdict["neighbor"][1]}\n' ) if "neigh_modify" in pdict: # e.g. 'neigh_modify every 1 delay 0 check no\n' - lammps_input_file += "neigh_modify {}\n".format( - join_keywords(pdict["neigh_modify"]) + lammps_input_file += ( + f'neigh_modify {join_keywords(pdict["neigh_modify"])}\n' ) # Define Timestep - lammps_input_file += "timestep {}\n".format(pdict["timestep"]) + lammps_input_file += f'timestep {pdict["timestep"]}\n' # Define computation/printing of thermodynamic info lammps_input_file += "\n# Thermodynamic Information Output\n" @@ -88,20 +87,16 @@ def create_main_input_content( for kwd in pdict.get("thermo_keywords", []): if kwd not in thermo_keywords: thermo_keywords.append(kwd) - lammps_input_file += "thermo_style custom {}\n".format( - " ".join(thermo_keywords) - ) + lammps_input_file += f'thermo_style custom {" ".join(thermo_keywords)}\n' lammps_input_file += "thermo 1000\n" # TODO make variable? # Setup initial velocities of atoms if "velocity" in pdict: lammps_input_file += "\n# Intial Atom Velocity\n" for vdict in pdict.get("velocity", []): - lammps_input_file += "velocity all {0} {1} {2}\n".format( - vdict["style"], - " ".join([str(a) for a in vdict["args"]]), - join_keywords(vdict.get("keywords", {})), - ) + lammps_input_file += f'velocity all {vdict["style"]} ' + lammps_input_file += f'{" ".join([str(a) for a in vdict["args"]])} ' + lammps_input_file += f'{join_keywords(vdict.get("keywords", {}))}\n' stage_names = [] current_fixes = [] @@ -112,23 +107,23 @@ def create_main_input_content( stage_name = stage_dict.get("name") if stage_name in stage_names: - raise ValueError("non-unique stage name: {}".format(stage_name)) + raise ValueError(f"non-unique stage name: {stage_name}") stage_names.append(stage_name) - lammps_input_file += "\n# Stage {}: {}\n".format(stage_id, stage_name) + lammps_input_file += f"\n# Stage {stage_id}: {stage_name}\n" # clear timestep # lammps_input_file += "reset_timestep 0\n" # Clear fixes, dumps and computes for fix in current_fixes: - lammps_input_file += "unfix {}\n".format(fix) + lammps_input_file += f"unfix {fix}\n" current_fixes = [] for dump in current_dumps: - lammps_input_file += "undump {}\n".format(dump) + lammps_input_file += f"undump {dump}\n" current_dumps = [] for compute in current_computes: - lammps_input_file += "uncompute {}\n".format(compute) + lammps_input_file += f"uncompute {compute}\n" current_computes = [] # Define Computes @@ -136,9 +131,7 @@ def create_main_input_content( c_id = compute["id"] c_style = compute["style"] c_args = " ".join([str(a) for a in compute.get("args", [])]) - lammps_input_file += "compute {0} all {1} {2}\n".format( - c_id, c_style, c_args - ) + lammps_input_file += f"compute {c_id} all {c_style} {c_args}\n" current_computes.append(c_id) # Define Atom Level Outputs @@ -178,53 +171,45 @@ def create_main_input_content( # Define restart if stage_dict.get("restart_rate", 0): - lammps_input_file += "restart {0} {1}\n".format( - stage_dict.get("restart_rate", 0), - "{}-{}".format(stage_name, restart_filename), - ) + lammps_input_file += "restart " + lammps_input_file += f'{stage_dict.get("restart_rate", 0)} ' + lammps_input_file += f'{"{}-{}".format(stage_name, restart_filename)}\n' else: lammps_input_file += "restart 0\n" # Define time integration method - lammps_input_file += "fix int all {0} {1} {2}\n".format( - get_path(stage_dict, ["integration", "style"]), - join_keywords( - get_path( - stage_dict, - ["integration", "constraints"], - {}, - raise_error=False, - ) - ), - join_keywords( - get_path( - stage_dict, ["integration", "keywords"], {}, raise_error=False - ) - ), + lammps_input_file += "fix int all " + lammps_input_file += f'{get_path(stage_dict, ["integration", "style"])} ' + _temp = join_keywords( + get_path( + stage_dict, + ["integration", "constraints"], + {}, + raise_error=False, + ) ) + lammps_input_file += f"{_temp} " + _temp = join_keywords( + get_path(stage_dict, ["integration", "keywords"], {}, raise_error=False) + ) + lammps_input_file += f"{_temp}\n" current_fixes.append("int") # Run - lammps_input_file += "run {}\n".format( - stage_dict.get("steps", 0) - ) + lammps_input_file += f'run {stage_dict.get("steps", 0)}\n' # check compute/fix/dump ids are unique if len(current_computes) != len(set(current_computes)): raise ValueError( - "Stage {}: Non-unique compute ids; {}".format( - stage_name, current_computes - ) + f"Stage {stage_name}: Non-unique compute ids; {current_computes}" ) if len(current_fixes) != len(set(current_fixes)): raise ValueError( - "Stage {}: Non-unique fix ids; {}".format(stage_name, current_fixes) + f"Stage {stage_name}: Non-unique fix ids; {current_fixes}" ) if len(current_dumps) != len(set(current_dumps)): raise ValueError( - "Stage {}: Non-unique dump ids; {}".format( - stage_name, current_dumps - ) + f"Stage {stage_name}: Non-unique dump ids; {current_dumps}" ) lammps_input_file += "\n# Final Commands\n" @@ -247,9 +232,8 @@ def validate_parameters(param_data, potential_object): punits = param_data.get_dict()["units"] if not punits == potential_object.default_units: raise InputValidationError( - "the units of the parameters ({}) and potential ({}) are different".format( - punits, potential_object.default_units - ) + f"the units of the parameters ({punits}) and potential " + f"({potential_object.default_units}) are different" ) return True @@ -266,9 +250,15 @@ def get_retrieve_lists(self): def sys_print_commands( - variables, dump_rate, filename, fix_name="sys_info", append=True, print_header=True + variables, + dump_rate, + filename, + fix_name: str = "sys_info", + append: bool = True, + print_header: bool = True, ): """Create commands to output required system variables to a file.""" + # pylint: disable=too-many-arguments commands = [] if not variables: @@ -282,7 +272,7 @@ def sys_print_commands( for var in variables: var_alias = var.replace("[", "_").replace("]", "_") var_aliases.append(var_alias) - commands.append("variable {0} equal {1}".format(var_alias, var)) + commands.append(f"variable {var_alias} equal {var}") commands.append( 'fix {0} all print {1} "{2}" {3} {4} {5} screen no'.format( @@ -303,10 +293,11 @@ def sys_ave_commands( ave_variables, dump_rate, filename, - fix_name="sys_info", - average_rate=None, + fix_name: str = "sys_info", + average_rate: bool = None, ): """Create commands to output required system variables to a file.""" + # pylint: disable=too-many-arguments commands = [] if not (variables or ave_variables): @@ -314,9 +305,8 @@ def sys_ave_commands( if set(variables).intersection(ave_variables): raise ValueError( - "variables cannot be in both 'variables' and 'ave_variables': {}".format( - set(variables).intersection(ave_variables) - ) + 'variables cannot be in both "variables" and "ave_variables": ' + f"{set(variables).intersection(ave_variables)}" ) # Note step is included, by default, as the first arg @@ -324,7 +314,7 @@ def sys_ave_commands( for var in variables + ave_variables: var_alias = var.replace("[", "_").replace("]", "_") var_aliases.append(var_alias) - commands.append("variable {0} equal {1}".format(var_alias, var)) + commands.append(f"variable {var_alias} equal {var}") if not ave_variables: nevery = dump_rate @@ -332,9 +322,8 @@ def sys_ave_commands( else: if dump_rate % average_rate != 0 or average_rate > dump_rate: raise ValueError( - "The dump rate ({}) must be a multiple of the average_rate ({})".format( - dump_rate, average_rate - ) + f"The dump rate ({dump_rate}) must be a multiple of the " + f"average_rate ({average_rate})" ) nevery = average_rate nrep = int(dump_rate / average_rate) @@ -368,30 +357,23 @@ def atom_info_commands( average_rate, filename, version_date, - dump_name="atom_info", - append=True, + dump_name: str = "atom_info", + append: bool = True, ): """Create commands to output required atom variables to a file. - Parameters - ---------- - variables : list[str] - kind_symbols : list[str] - atom symbols per type - atom_style : str - style of atoms e.g. charge - dump_rate : int - filename : str - version_date : timedate - dump_name : str - append : bool - Dump snapshots to the end of the dump file (if it exists). - - Returns - ------- - list[str] + :param variables: list[str] + :param kind_symbols: list[str] atom symbols per type + :param atom_style: str style of atoms e.g. charge + :param dump_rate: int + :param filename: str + :param version_date: timedate + :param dump_name: str + :param append: bool Dump snapshots to the end of the dump file (if it exists). + :return: list[str] """ + # pylint: disable=too-many-arguments, too-many-locals, too-many-branches, unused-argument commands, computes, fixes = [], [], [] if atom_style == "charge": @@ -406,9 +388,8 @@ def atom_info_commands( if ave_variables: if dump_rate % average_rate != 0 or average_rate > dump_rate: raise ValueError( - "The dump rate ({}) must be a multiple of the average_rate ({})".format( - dump_rate, average_rate - ) + f"The dump rate ({dump_rate}) must be a multiple of " + f"the average_rate ({average_rate})" ) nevery = average_rate nrep = int(dump_rate / average_rate) @@ -426,16 +407,14 @@ def atom_info_commands( avar_names.append(ave_var) else: if len(avar_props) > 1: - avar_names.append("c_at_vars[{}]".format(c_at_vars)) + avar_names.append(f"c_at_vars[{c_at_vars}]") c_at_vars += 1 else: avar_names.append("c_at_vars") # compute required variables if avar_props: - commands.append( - "compute at_vars all property/atom {}".format(" ".join(avar_props)) - ) + commands.append(f'compute at_vars all property/atom {" ".join(avar_props)}') computes.append("at_vars") # compute means for variables @@ -463,16 +442,16 @@ def atom_info_commands( rate=dump_rate, fname=filename, variables=" ".join(dump_variables), - ave_vars=" ".join(["v_ave_{}".format(v) for v in ave_variables]), + ave_vars=" ".join([f"v_ave_{v}" for v in ave_variables]), ) ) if append: - commands.append("dump_modify {0} append yes".format(dump_name)) + commands.append(f"dump_modify {dump_name} append yes") commands.extend( [ - "dump_modify {0} sort id".format(dump_name), - "dump_modify {0} element {1}".format(dump_name, " ".join(kind_symbols)), + f"dump_modify {dump_name} sort id", + f'dump_modify {dump_name} element {" ".join(kind_symbols)}', ] ) return commands, computes, fixes diff --git a/aiida_lammps/calculations/lammps/optimize.py b/aiida_lammps/calculations/lammps/optimize.py index fd780de..e2c1be1 100644 --- a/aiida_lammps/calculations/lammps/optimize.py +++ b/aiida_lammps/calculations/lammps/optimize.py @@ -1,3 +1,7 @@ +"""Class describing the calculation of the optimization of a structure +using LAMMPS (minimize method). +""" +# pylint: disable=fixme, duplicate-code, useless-super-delegation from aiida.common.exceptions import InputValidationError from aiida.plugins import DataFactory @@ -7,6 +11,8 @@ class OptimizeCalculation(BaseLammpsCalculation): + """Calculation for the optimization of the structure in LAMMPS.""" + @classmethod def define(cls, spec): super(OptimizeCalculation, cls).define(spec) @@ -40,25 +46,26 @@ def create_main_input_content( system_filename, restart_filename, ): + # pylint: disable=too-many-locals, too-many-arguments, too-many-statements parameter_data = parameter_data.get_dict() version_date = convert_date_string( parameter_data.get("lammps_version", "11 Aug 2017") ) - lammps_input_file = "units {0}\n".format(potential_data.default_units) + lammps_input_file = f"units {potential_data.default_units}\n" lammps_input_file += "boundary p p p\n" lammps_input_file += "box tilt large\n" - lammps_input_file += "atom_style {0}\n".format(potential_data.atom_style) - lammps_input_file += "read_data {}\n".format(structure_filename) + lammps_input_file += f"atom_style {potential_data.atom_style}\n" + lammps_input_file += f"read_data {structure_filename}\n" lammps_input_file += potential_data.get_input_lines(kind_symbols) - lammps_input_file += "fix int all box/relax {} {} {}\n".format( - parameter_data["relax"]["type"], - parameter_data["relax"]["pressure"], - join_keywords(parameter_data["relax"], ignore=["type", "pressure"]), - ) + lammps_input_file += "fix int all box/relax" + lammps_input_file += f' {parameter_data["relax"]["type"]}' + lammps_input_file += f' {parameter_data["relax"]["pressure"]}' + _temp = join_keywords(parameter_data["relax"], ignore=["type", "pressure"]) + lammps_input_file += f" {_temp}\n" # TODO find exact version when changes were made if version_date <= convert_date_string("11 Nov 2013"): @@ -66,16 +73,13 @@ def create_main_input_content( else: lammps_input_file += "compute stpa all stress/atom NULL\n" - lammps_input_file += "compute stgb all reduce sum c_stpa[1] c_stpa[2] c_stpa[3] c_stpa[4] c_stpa[5] c_stpa[6]\n" + lammps_input_file += "compute stgb all reduce sum " + lammps_input_file += ( + "c_stpa[1] c_stpa[2] c_stpa[3] c_stpa[4] c_stpa[5] c_stpa[6]\n" + ) lammps_input_file += ( "variable stress_pr equal -(c_stgb[1]+c_stgb[2]+c_stgb[3])/(3*vol)\n" ) - # lammps_input_file += "variable stress_xx equal c_stgb[1]\n" - # lammps_input_file += "variable stress_yy equal c_stgb[2]\n" - # lammps_input_file += "variable stress_zz equal c_stgb[3]\n" - # lammps_input_file += "variable stress_xy equal c_stgb[4]\n" - # lammps_input_file += "variable stress_xz equal c_stgb[5]\n" - # lammps_input_file += "variable stress_yz equal c_stgb[6]\n" thermo_keywords = [ "step", @@ -83,30 +87,27 @@ def create_main_input_content( "press", "etotal", "v_stress_pr", - # "c_stgb[1]", - # "c_stgb[2]", - # "c_stgb[3]", - # "c_stgb[4]", - # "c_stgb[5]", - # "c_stgb[6]", ] for kwd in parameter_data.get("thermo_keywords", []): if kwd not in thermo_keywords: thermo_keywords.append(kwd) - lammps_input_file += "thermo_style custom {}\n".format( - " ".join(thermo_keywords) - ) + lammps_input_file += f'thermo_style custom {" ".join(thermo_keywords)}\n' if potential_data.atom_style == "charge": - dump_variables = "element x y z fx fy fz q c_stpa[1] c_stpa[2] c_stpa[3] c_stpa[4] c_stpa[5] c_stpa[6]" + dump_variables = "element x y z fx fy fz q" + dump_variables += ( + " c_stpa[1] c_stpa[2] c_stpa[3] c_stpa[4] c_stpa[5] c_stpa[6]" + ) dump_format = "%4s " + " ".join(["%16.10f"] * 13) else: - dump_variables = "element x y z fx fy fz c_stpa[1] c_stpa[2] c_stpa[3] c_stpa[4] c_stpa[5] c_stpa[6]" + dump_variables = "element x y z fx fy fz" + dump_variables += ( + " c_stpa[1] c_stpa[2] c_stpa[3] c_stpa[4] c_stpa[5] c_stpa[6]" + ) dump_format = "%4s " + " ".join(["%16.10f"] * 12) - lammps_input_file += "dump aiida all custom 1 {0} {1}\n".format( - trajectory_filename, dump_variables - ) + lammps_input_file += "dump aiida all custom 1 " + lammps_input_file += f"{trajectory_filename} {dump_variables}\n" # TODO find exact version when changes were made if version_date <= convert_date_string("10 Feb 2015"): @@ -114,46 +115,47 @@ def create_main_input_content( else: dump_mod_cmnd = "format line" - lammps_input_file += 'dump_modify aiida {0} "{1}"\n'.format( - dump_mod_cmnd, dump_format - ) + lammps_input_file += f'dump_modify aiida {dump_mod_cmnd} "{dump_format}"\n' lammps_input_file += "dump_modify aiida sort id\n" - lammps_input_file += "dump_modify aiida element {}\n".format( - " ".join(kind_symbols) - ) - lammps_input_file += "min_style {}\n".format( - parameter_data["minimize"]["style"] - ) + lammps_input_file += f'dump_modify aiida element {" ".join(kind_symbols)}\n' + lammps_input_file += f'min_style {parameter_data["minimize"]["style"]}\n' # lammps_input_file += 'min_style cg\n' - lammps_input_file += "minimize {} {} {} {}\n".format( - parameter_data["minimize"]["energy_tolerance"], - parameter_data["minimize"]["force_tolerance"], - parameter_data["minimize"]["max_iterations"], - parameter_data["minimize"]["max_evaluations"], - ) + lammps_input_file += "minimize " + lammps_input_file += f'{parameter_data["minimize"]["energy_tolerance"]} ' + lammps_input_file += f'{parameter_data["minimize"]["force_tolerance"]} ' + lammps_input_file += f'{parameter_data["minimize"]["max_iterations"]} ' + lammps_input_file += f'{parameter_data["minimize"]["max_evaluations"]}\n' variables = parameter_data.get("output_variables", []) for var in variables: var_alias = var.replace("[", "_").replace("]", "_") - lammps_input_file += "variable {0} equal {1}\n".format(var_alias, var) - lammps_input_file += 'print "final_variable: {0} = ${{{0}}}"\n'.format( - var_alias + lammps_input_file += f"variable {var_alias} equal {var}\n" + lammps_input_file += ( + f'print "final_variable: {var_alias} = ${{{var_alias}}}"\n' ) lammps_input_file += "variable final_energy equal etotal\n" lammps_input_file += 'print "final_energy: ${final_energy}"\n' - # lammps_input_file += 'print "final_variable: stress_pr = ${stress_pr}"\n' - # lammps_input_file += 'print "final_cell: $(xlo) $(xhi) $(xy) $(ylo) $(yhi) $(xz) $(zlo) $(zhi) $(yz)"\n' - # lammps_input_file += 'print "final_stress: ${stress_xx} ${stress_yy} ${stress_zz} ${stress_xy} ${stress_xz} ${stress_yz}"\n' - lammps_input_file += 'print "END_OF_COMP"\n' return lammps_input_file @staticmethod - def validate_parameters(param_data, potential_object): + def validate_parameters(param_data, potential_object) -> bool: + """Validate the inputs for an optimization calculation. + + :param param_data: input parameters for the optimization calculations + :type param_data: orm.Dict + :param potential_object: LAMMPS potential + :type potential_object: EmpiricalPotential + :raises InputValidationError: if there is no parameters data passed + :raises InputValidationError: if the units of the parameters and + the potential are different. + :return: whether the parameters are valid or not + :rtype: bool + """ if param_data is None: raise InputValidationError("parameter data not set") validate_against_schema(param_data.get_dict(), "optimize.schema.json") @@ -164,12 +166,16 @@ def validate_parameters(param_data, potential_object): punits = param_data.get_dict()["units"] if not punits == potential_object.default_units: raise InputValidationError( - "the units of the parameters ({}) and potential ({}) are different".format( - punits, potential_object.default_units - ) + f"the units of the parameters ({punits}) and potential " + f"({potential_object.default_units}) are different" ) return True def get_retrieve_lists(self): + """Get the list of files that are supposed to be retrieved. + + :return: list with files that must be retrieved + :rtype: list + """ return [], [self.options.trajectory_suffix] diff --git a/aiida_lammps/common/generate_input_files.py b/aiida_lammps/common/generate_input_files.py deleted file mode 100644 index c0abde8..0000000 --- a/aiida_lammps/common/generate_input_files.py +++ /dev/null @@ -1,72 +0,0 @@ -import numpy as np - - -def get_trajectory_txt(trajectory): - - cell = trajectory.get_cells()[0] - - a = np.linalg.norm(cell[0]) - b = np.linalg.norm(cell[1]) - c = np.linalg.norm(cell[2]) - - alpha = np.arccos(np.dot(cell[1], cell[2]) / (c * b)) - gamma = np.arccos(np.dot(cell[1], cell[0]) / (a * b)) - beta = np.arccos(np.dot(cell[2], cell[0]) / (a * c)) - - xhi = a - xy = b * np.cos(gamma) - xz = c * np.cos(beta) - yhi = np.sqrt(pow(b, 2) - pow(xy, 2)) - yz = (b * c * np.cos(alpha) - xy * xz) / yhi - zhi = np.sqrt(pow(c, 2) - pow(xz, 2) - pow(yz, 2)) - - xhi = xhi + max(0, 0, xy, xz, xy + xz) - yhi = yhi + max(0, 0, yz) - - xlo_bound = np.min([0.0, xy, xz, xy + xz]) - xhi_bound = xhi + np.max([0.0, xy, xz, xy + xz]) - ylo_bound = np.min([0.0, yz]) - yhi_bound = yhi + np.max([0.0, yz]) - zlo_bound = 0 - zhi_bound = zhi - - ind = trajectory.get_array("steps") - lammps_data_file = "" - for i, position_step in enumerate(trajectory.get_positions()): - lammps_data_file += "ITEM: TIMESTEP\n" - lammps_data_file += "{}\n".format(ind[i]) - lammps_data_file += "ITEM: NUMBER OF ATOMS\n" - lammps_data_file += "{}\n".format(len(position_step)) - lammps_data_file += "ITEM: BOX BOUNDS xy xz yz pp pp pp\n" - lammps_data_file += "{0:20.10f} {1:20.10f} {2:20.10f}\n".format( - xlo_bound, xhi_bound, xy - ) - lammps_data_file += "{0:20.10f} {1:20.10f} {2:20.10f}\n".format( - ylo_bound, yhi_bound, xz - ) - lammps_data_file += "{0:20.10f} {1:20.10f} {2:20.10f}\n".format( - zlo_bound, zhi_bound, yz - ) - lammps_data_file += "ITEM: ATOMS x y z\n" - for position in position_step: - lammps_data_file += "{0:20.10f} {1:20.10f} {2:20.10f}\n".format(*position) - return lammps_data_file - - -def parameters_to_input_file(parameters_object): - - parameters = parameters_object.get_dict() - input_file = "STRUCTURE FILE POSCAR\nPOSCAR\n\n" - input_file += "FORCE CONSTANTS\nFORCE_CONSTANTS\n\n" - input_file += "PRIMITIVE MATRIX\n" - input_file += ("{} {} {} \n").format(*np.array(parameters["primitive"])[0]) - input_file += ("{} {} {} \n").format(*np.array(parameters["primitive"])[1]) - input_file += ("{} {} {} \n").format(*np.array(parameters["primitive"])[2]) - input_file += "\n" - input_file += "SUPERCELL MATRIX PHONOPY\n" - input_file += ("{} {} {} \n").format(*np.array(parameters["supercell"])[0]) - input_file += ("{} {} {} \n").format(*np.array(parameters["supercell"])[1]) - input_file += ("{} {} {} \n").format(*np.array(parameters["supercell"])[2]) - input_file += "\n" - - return input_file diff --git a/aiida_lammps/common/generate_structure.py b/aiida_lammps/common/generate_structure.py index 733d82f..bda4832 100644 --- a/aiida_lammps/common/generate_structure.py +++ b/aiida_lammps/common/generate_structure.py @@ -1,20 +1,29 @@ -""" creation of the structure file content """ -# import ase +Creation of the structure file content. + +As allowing the users to create their lattices using LAMMPS' would be too +complex, one must ensure that the aiida StructureData is written to file in +a format that is compatible to LAMMPS. + +In the case of non-orthogonal structures, this will take care of generating +a triclinic cell compatible with what LAMMPS expects. +""" +import typing + import numpy as np -def transform_cell(cell): - """transform the cell to an orientation, compatible with LAMMPS +def transform_cell(cell) -> typing.Union[np.array, np.array]: + """Transform the cell to an orientation, compatible with LAMMPS LAMMPS requires the simulation cell to be in the format of a lower triangular matrix (right-handed basis). Therefore the cell and positions may require rotation and inversion. See https://lammps.sandia.gov/doc/Howto_triclinic.html - :param cell: (3x3) lattice - :returns: (new_cell, transform) - + :param cell: crystal cell of the original structure + :returns: LAMMPS compatible cell, transformation between original and final cell + :rtype: typing.Union[np.array, np.array] """ cell = np.array(cell) transform, upper_tri = np.linalg.qr(cell.T, mode="complete") @@ -23,9 +32,9 @@ def transform_cell(cell): # LAMMPS also requires positive values on the diagonal of the, # so invert cell if necessary inversion = np.eye(3) - for i in range(3): - if new_cell[i][i] < 0.0: - inversion[i][i] = -1.0 + for entry in range(3): + if new_cell[entry, entry] < 0.0: + inversion[entry, entry] = -1.0 new_cell = np.dot(inversion, new_cell.T).T transform = np.dot(transform, inversion.T).T @@ -34,37 +43,33 @@ def transform_cell(cell): def generate_lammps_structure( structure, - atom_style="atomic", - charge_dict=None, - round_dp=None, - docstring="generated by aiida_lammps", -): - """create lammps input structure file content - - Parameters - ---------- - structure: StructureData - the structure to use - atom_style: str - the atomic style - charge_dict: dict - mapping of atom kind_name to charge - round_dp: None or int - round output values to a number of decimal places (used for testing) - docstring : str - docstring to put at top of file - - Returns - ------- - str: content - the structure file content - numpy.array: transform - the transformation matrix applied to the structure cell and coordinates - + atom_style: str = "atomic", + charge_dict: dict = None, + round_dp: float = None, + docstring: str = "generated by aiida_lammps", +) -> typing.Union[str, np.array]: + """Create lammps input structure file content. + + :param structure: the structure to use in the simulation + :type structure: orm.StructureData + :param atom_style: treatment of the particles accroding to lammps, defaults to 'atomic' + :type atom_style: str, optional + :param charge_dict: dictionary with the charge for the particles, defaults to None + :type charge_dict: dict, optional + :param round_dp: precision to which to round the postions, defaults to None + :type round_dp: float, optional + :param docstring: header for the structure file, defaults to 'generated by aiida_lammps' + :type docstring: str, optional + :raises ValueError: if the atom_style does not belong to either 'atomic' or 'charge' + :return: the structure file content, the transformation matrix applied to + the structure cell and coordinates + :rtype: typing.Union[str, np.array] """ + # pylint: disable=too-many-locals + if atom_style not in ["atomic", "charge"]: raise ValueError( - "atom_style must be in ['atomic', 'charge'], not '{}'".format(atom_style) + f"atom_style must be in ['atomic', 'charge'], not '{atom_style}'" ) if charge_dict is None: charge_dict = {} @@ -78,9 +83,9 @@ def generate_lammps_structure( kind_mass_dict = {kind.name: kind.mass for kind in structure.kinds} filestring = "" - filestring += "# {}\n\n".format(docstring) - filestring += "{0} atoms\n".format(len(structure.sites)) - filestring += "{0} atom types\n\n".format(len(kind_name_id_map)) + filestring += f"# {docstring}\n\n" + filestring += f"{len(structure.sites)} atoms\n" + filestring += f"{len(kind_name_id_map)} atom types\n\n" atoms = structure.get_ase() cell, coord_transform = transform_cell(atoms.cell) @@ -90,17 +95,17 @@ def generate_lammps_structure( cell = np.round(cell, round_dp) + 0.0 positions = np.round(positions, round_dp) + 0.0 - filestring += "0.0 {0:20.10f} xlo xhi\n".format(cell[0][0]) - filestring += "0.0 {0:20.10f} ylo yhi\n".format(cell[1][1]) - filestring += "0.0 {0:20.10f} zlo zhi\n".format(cell[2][2]) - filestring += "{0:20.10f} {1:20.10f} {2:20.10f} xy xz yz\n\n".format( - cell[1][0], cell[2][0], cell[2][1] + filestring += f"0.0 {cell[0, 0]:20.10f} xlo xhi\n" + filestring += f"0.0 {cell[1, 1]:20.10f} ylo yhi\n" + filestring += f"0.0 {cell[2, 2]:20.10f} zlo zhi\n" + filestring += ( + f"{cell[1, 0]:20.10f} {cell[2, 0]:20.10f} {cell[2, 1]:20.10f} xy xz yz\n\n" ) filestring += "Masses\n\n" for kind_name in sorted(list(kind_name_id_map.keys())): - filestring += "{0} {1:20.10f} \n".format( - kind_name_id_map[kind_name], kind_mass_dict[kind_name] + filestring += ( + f"{kind_name_id_map[kind_name]} {kind_mass_dict[kind_name]:20.10f} \n" ) filestring += "\n" @@ -111,15 +116,11 @@ def generate_lammps_structure( kind_id = kind_name_id_map[site.kind_name] if atom_style == "atomic": - filestring += "{0} {1} {2:20.10f} {3:20.10f} {4:20.10f}\n".format( - site_index + 1, kind_id, pos[0], pos[1], pos[2] - ) - elif atom_style == "charge": + filestring += f"{site_index + 1} {kind_id}" + filestring += f" {pos[0]:20.10f} {pos[1]:20.10f} {pos[2]:20.10f}\n" + if atom_style == "charge": charge = charge_dict.get(site.kind_name, 0.0) - filestring += "{0} {1} {2} {3:20.10f} {4:20.10f} {5:20.10f}\n".format( - site_index + 1, kind_id, charge, pos[0], pos[1], pos[2] - ) - else: - raise ValueError("atom_style unknown: {}".format(atom_style)) + filestring += f"{site_index + 1} {kind_id} {charge}" + filestring += f" {pos[0]:20.10f} {pos[1]:20.10f} {pos[2]:20.10f}\n" return filestring, coord_transform diff --git a/aiida_lammps/common/input_generator.py b/aiida_lammps/common/input_generator.py new file mode 100644 index 0000000..2d7fc0b --- /dev/null +++ b/aiida_lammps/common/input_generator.py @@ -0,0 +1,998 @@ +""" +Set of functions for the generation of the LAMMPS input file + +These functions will be called depending on what options are present in the +calculation parameters. The input file is generated via 'blocks', each of these +blocks will be responsible for printing and/or generate the data that needs to +be set in the LAMMPS file in accordance to the user defined parameters. + +Certain blocks are conditionally called, e.g. if no fixes are specified the +fixes block is never called, on the other hand the control block is always +called since it is necessary for the functioning of LAMMPS. +""" +from builtins import ValueError +import json +import os +from typing import Union + +from aiida import orm +import jsonschema +import numpy as np + +from aiida_lammps.common.utils import flatten, generate_header +from aiida_lammps.data.lammps_potential import LammpsPotentialData + + +def generate_input_file( + parameters: dict, + potential: LammpsPotentialData, + structure: orm.StructureData, + trajectory_filename: str = "aiida_lampps.trajectory.dump", + restart_filename: str = "lammps.restart", + potential_filename: str = "potential.dat", + structure_filename: str = "structure.dat", + variables_filename: str = "aiida_lammps.yaml", + read_restart_filename: str = None, +) -> str: + """ + Generate the text for the lammps input file. + + It takes the parameters and other inputs needed to generate the lammps input + file. All the required input blocks are always written, whilst some such as + the compute and fixes block are only written if required. + + .. note:: If the ``read_restart_filename`` is provided the ``read_data`` + command is used to overwrite the structure and set the velocity and + other parameters from a previous calculation. + + :param parameters: calculation paramters used to control the LAMMPS calculation + :type parameters: dict + :param potential: potential used during the LAMMPS calculation + :type potential: LammpsPotentialData + :param structure: structure used during the LAMMPS calculation + :type structure: orm.StructureData + :param trajectory_filename: filename used to write the trajectory information, + defaults to 'aiida_lampps.trajectory.dump' + :type trajectory_filename: str, optional + :param restart_filename: filename used to write the restart information, + defaults to 'restart.aiida' + :type restart_filename: str, optional + :param potential_filename: filename used to read the potential, + defaults to 'potential.dat' + :type potential_filename: str, optional + :param structure_filename: filename used to read the structure, + defaults to 'structure.dat' + :type structure_filename: str, optional + :param variables_filename: filename used to store the final variables, + defaults to 'aiida_lammps.yaml' + :type variables_filename: str, optional + :param read_restart_filename: filename used to read the restart information, + defaults to None + :type read_restart_filename: str, optional + :return: contents of the lammps input file. + :rtype: str + """ + # pylint: disable=too-many-locals, too-many-arguments + + # Validate the inputs + validate_input_parameters(parameters) + + # Generate the control input block + control_block = write_control_block( + parameters_control=parameters.get("control", {}) + ) + # Generate the compute input block + if "compute" in parameters: + compute_block = write_compute_block( + parameters_compute=parameters.get("compute", {}) + ) + else: + compute_block = "" + # Generate the thermo input block + thermo_block, fixed_thermo = write_thermo_block( + parameters_thermo=parameters.get("thermo", {}), + parameters_compute=parameters.get("compute", {}), + ) + # Generate the minimization input block + if "minimize" in parameters: + run_block = write_minimize_block( + parameters_minimize=parameters.get("minimize", {}) + ) + # Generate the md input block + if "md" in parameters: + run_block = write_md_block(parameters_md=parameters.get("md", {})) + # Generate the structure input block + structure_block, group_lists = write_structure_block( + parameters_structure=parameters.get("structure", {}), + structure=structure, + structure_filename=structure_filename, + ) + # Append the read restart to the structure block + if read_restart_filename is not None: + structure_block += write_read_restart_block( + restart_filename=read_restart_filename + ) + # Generate the fix input block + if "fix" in parameters: + fix_block = write_fix_block( + parameters_fix=parameters.get("fix", {}), + group_names=group_lists, + ) + else: + fix_block = "" + # Generate the potential input block + potential_block = write_potential_block( + parameters_potential=parameters.get("potential", {}), + potential_file=potential_filename, + potential=potential, + structure=structure, + ) + # Generate the dump input block + dump_block = write_dump_block( + parameters_dump=parameters.get("dump", {}), + parameters_compute=parameters.get("compute", {}), + trajectory_filename=trajectory_filename, + atom_style=potential.atom_style, + kind_symbols=[kind.symbol for kind in structure.kinds], + ) + # Generate the restart input block + restart_block = write_restart_block(restart_filename=restart_filename) + # Generate the final variables input block + final_block = write_final_variables_block( + fixed_thermo=fixed_thermo, + final_file=variables_filename, + ) + # Printing the potential + input_file = ( + control_block + + structure_block + + potential_block + + fix_block + + compute_block + + thermo_block + + dump_block + + run_block + + final_block + + restart_block + ) + return input_file + + +def validate_input_parameters(parameters: dict = None): + """ + Validate the input parameters and compares them against a schema. + + Takes the input parameters dictionaries that will be used to generate the + LAMMPS input parameter and will be checked against a schema for validation. + + :param parameters: dictionary with the input parameters, defaults to None + :type parameters: dict, optional + """ + _file = os.path.join( + os.path.dirname(os.path.abspath(__file__)), + "..", + "validation/schemas/lammps_schema.json", + ) + + with open(_file) as handler: + schema = json.load(handler) + + jsonschema.validate(schema=schema, instance=parameters) + + +def write_control_block(parameters_control: dict) -> str: + """ + Generate the input block with global control options. + + This takes the general options that affect the entire simulation, these + are then used (or their default values) to generate the control block. + + :param parameters_control: dictionary with the basic control parameters + :type parameters_control: dict + :return: control block with general parameters of the simulation. + :rtype: str + """ + + default_timestep = { + "si": 1.0e-8, + "lj": 5.0e-3, + "real": 1.0, + "metal": 1.0e-3, + "cgs": 1.0e-8, + "electron": 1.0e-3, + "micro": 2.0, + "nano": 4.5e-4, + } + + _time = default_timestep[parameters_control.get("units", "si")] + control_block = generate_header("Start of the Control information") + control_block += "clear\n" + control_block += f'units {parameters_control.get("units", "si")}\n' + control_block += f'newton {parameters_control.get("newton", "on")}\n' + if "processors" in parameters_control: + control_block += ( + f'processors {join_keywords(parameters_control["processors"])}\n' + ) + control_block += f'timestep {parameters_control.get("timestep", _time)}\n' + control_block += generate_header("End of the Control information") + return control_block + + +def write_potential_block( + potential: LammpsPotentialData, + structure: orm.StructureData, + parameters_potential: dict, + potential_file: str, +) -> str: + """ + Generate the input block with potential options. + + This will take into consideration the type of potential, as well as other + parameters which affect the usage of the potential (such as neighbor information) + and generate a block that is written in the LAMMPS input file. + + :param potential: md-potential which will be used in the calculation + :type potential: LammpsPotentialData, + :param structure: structure used for the calculation + :type structure: orm.StructureData + :param parameters_potential: parameters which have to deal with the potential + :type parameters_potential: dict + :param potential_file: filename for the potential to be used. + :type str: + :return: block with the information needed to setup the potential part of + the LAMMPS calculation. + :rtype: str + """ + + default_potential = LammpsPotentialData.default_potential_info + + kind_symbols = [kind.symbol for kind in structure.kinds] + + potential_block = generate_header("Start of Potential information") + potential_block += f"pair_style {potential.pair_style}" + potential_block += ( + f' {" ".join(parameters_potential.get("potential_style_options", [""]))}\n' + ) + + if default_potential[potential.pair_style].get("read_from_file"): + potential_block += f'pair_coeff * * {potential_file} {" ".join(kind_symbols)}\n' + if not default_potential[potential.pair_style].get("read_from_file"): + data = [ + line + for line in potential.get_content().split("\n") + if not line.startswith("#") and line + ] + potential_block += f'pair_coeff * * {" ".join(data)}\n' + + if "neighbor" in parameters_potential: + potential_block += ( + f'neighbor {join_keywords(parameters_potential["neighbor"])}\n' + ) + if "neighbor_modify" in parameters_potential: + potential_block += "neigh_modify" + potential_block += ( + f' {join_keywords(parameters_potential["neighbor_modify"])}\n' + ) + potential_block += generate_header("End of Potential information") + return potential_block + + +def write_structure_block( + parameters_structure: dict, + structure: orm.StructureData, + structure_filename: str, + restart_file: str = None, +) -> Union[str, list]: + """ + Generate the input block with the structure options. + + Takes the AiiDA StructureData as well as as a series of user defined + parameters to generate the structure related input block. + This is also responsible of defining the distinct groups that can then + be used for different compute and/or fixes operations. + + :param parameters_structure: set of user defined parameters relating to the + structure. + :type parameters_structure: dict + :param structure: structure that will be studied + :type structure: orm.StructureData + :param structure_filename: name of the file where the structure will be + written so that LAMMPS can read it + :type structure_filename: str + :param restart_file: Overwrite the structure generation with the restartfile + this will allow the final state of a previous calculation to be used. + :return: block with the structural information and list of groups present + :rtype: Union[str, list] + """ + + group_names = [] + + kind_name_id_map = {} + for site in structure.sites: + if site.kind_name not in kind_name_id_map: + kind_name_id_map[site.kind_name] = len(kind_name_id_map) + 1 + + structure_block = generate_header("Start of the Structure information") + structure_block += f'box tilt {parameters_structure.get("box_tilt", "small")}\n' + + structure_block += f'dimension {structure.get_dimensionality()["dim"]}\n' + structure_block += "boundary " + for _bound in ["pbc1", "pbc2", "pbc3"]: + structure_block += f'{"p" if structure.attributes[_bound] else "f"} ' + structure_block += "\n" + structure_block += f'atom_style {parameters_structure["atom_style"]}\n' + structure_block += f"read_data {structure_filename}\n" + # Set the groups which will be used for the calculations + if "groups" in parameters_structure: + for _group in parameters_structure["group"]: + # Check if the given type name corresponds to the ones assigned to the atom types + if "type" in _group["args"]: + + _subset = _group["args"][_group["args"].index("type") + 1 :] + + if not all(kind in kind_name_id_map.values() for kind in _subset): + raise ValueError("atom type not defined") + # Set the current group + structure_block += ( + f'group {_group["name"]} {join_keywords(_group["args"])}\n' + ) + # Store the name of the group for later usage + group_names.append(_group["name"]) + if restart_file is not None: + structure_block += ( + f'read_restart {restart_file} {parameters_structure["remap"]}' + ) + structure_block += generate_header("End of the Structure information") + + return structure_block, group_names + + +def write_minimize_block(parameters_minimize: dict) -> str: + """ + Generate the input block with the minimization options. + + If the user wishes to do a minimization calculation the parameters will be passed + to this routine and the necessary block for the input file will be generated. + + .. note:: this mode is mutually exclusive with the md mode. + + :param parameters_minimize: user defined parameters for the minimization + :type parameters_minimize: dict + :return: block with the minimization options. + :rtype: str + """ + + minimize_block = generate_header("Start of the Minimization information") + minimize_block += f'min_style {parameters_minimize.get("style", "cg")}\n' + minimize_block += f'minimize {parameters_minimize.get("energy_tolerance", 1e-4)}' + minimize_block += f' {parameters_minimize.get("force_tolerance", 1e-4)}' + minimize_block += f' {parameters_minimize.get("max_iterations", 1000)}' + minimize_block += f' {parameters_minimize.get("max_evaluations", 1000)}\n' + minimize_block += generate_header("End of the Minimization information") + + return minimize_block + + +def write_md_block(parameters_md: dict) -> str: + """ + Generate the input block with the MD options. + + If the user wishes to perform an MD run this will take the user defined + parameters and set them in a LAMMPS compliant form. + + .. note:: For MD to function an integrator must be provided, this is done + by providing a fix in the fix part of the input. The existence of at least one + integrator is checked by the schema. + + .. note:: this mode is mutually exclusive with the minimize mode. + + :param parameters_md: user defined parameters for the MD run + :type parameters_md: dict + :return: block with the MD options. + :rtype: str + """ + + integration_options = generate_integration_options( + style=parameters_md["integration"].get("style", "nve"), + integration_parameters=parameters_md["integration"].get("constraints"), + ) + + md_block = generate_header("Start of the MD information") + _key = parameters_md["integration"].get("style", "nve") + md_block += f'fix {generate_id_tag(_key, "all")} all {_key}{integration_options}\n' + if "velocity" in parameters_md: + md_block += ( + f'{generate_velocity_string(parameters_velocity=parameters_md["velocity"])}' + ) + md_block += "reset_timestep 0\n" + if parameters_md.get("run_style", "verlet") == "rspa": + md_block += f'run_style {parameters_md.get("run_style", "verlet")} ' + md_block += f'{join_keywords(parameters_md["rspa_options"])}\n' + else: + md_block += f'run_style {parameters_md.get("run_style", "verlet")}\n' + md_block += f'run {parameters_md.get("max_number_steps", 100)}\n' + md_block += generate_header("End of the MD information") + + return md_block + + +def write_final_variables_block( + fixed_thermo: list, + final_file: str = "aiida_lammps.yaml", +) -> str: + """ + Generate the block to print the final values of the compute variables. + + This takes all the global computes and other thermo values evaluated in + the simulation and appends them to a final yaml file for recovery. + + :param fixed_thermo: list of thermo values (including computes) + :type fixed_thermo: list + :return: input block with the final variables of the calculation. + :rtype: str + """ + + _variables = [] + + variables_block = generate_header("Start of the Final Variables information") + + for _thermo in fixed_thermo: + _variables.append(_thermo.replace("[", "_").replace("]", "")) + variables_block += f"variable final_{_variables[-1]} equal {_thermo}\n" + variables_block += generate_header("End of the Final Variables information") + + variables_block += generate_header( + "Start of the Printing Final Variables information" + ) + variables_block += f'print "#Final results" file {final_file}\n' + for variable in _variables: + variables_block += ( + f'print "final_{variable}: ${{final_{variable}}}" append {final_file}\n' + ) + variables_block += generate_header( + "End of the Printing Final Variables information" + ) + + return variables_block + + +def generate_velocity_string(parameters_velocity: dict) -> str: + """ + Generate the velocity string for the MD block. + + This takes the different possible velocity settings and generate a string + which is LAMMPS compatible. + + :param parameters_velocity: dictionary with the velocity parameters + :type parameters_velocity: dict + :return: string with the velocity options + :rtype: str + """ + options = "" + for entry in parameters_velocity: + _options = generate_velocity_options(entry) + if "create" in entry: + options += f'velocity {entry.get("group", "all")} create' + options += f' {entry["create"].get("temp")}' + options += ( + f' {entry["create"].get("seed", np.random.randint(1e4))} {_options}\n' + ) + if "set" in entry: + options += f'velocity {entry.get("group", "all")} set' + options += f' {entry["set"].get("vx", "NULL")}' + options += f' {entry["set"].get("vy", "NULL")}' + options += f' {entry["set"].get("vz", "NULL")} {_options}\n' + if "scale" in entry: + options += f'velocity {entry.get("group", "all")} scale' + options += f' {entry["scale"]} {_options}\n' + if "ramp" in entry: + options += f'velocity {entry.get("group", "all")} ramp' + options += f' {entry["ramp"].get("vdim")} {entry["ramp"].get("vlo")}' + options += f' {entry["ramp"].get("vhi")} {entry["ramp"].get("dim")}' + options += ( + f' {entry["ramp"].get("clo")} {entry["ramp"].get("chi")} {_options}\n' + ) + if "zero" in entry: + options += f'velocity {entry.get("group", "all")} zero' + options += f' {entry["zero"]} {_options}\n' + return options + + +def generate_velocity_options(options_velocity: dict) -> str: + """ + Generate the options string for every velocity. + + Independent of the way in which one specifies the velocity there are several + options that are global, this functions allows them to be setup. + + :param options_velocity: dictionary with the velocity parameters + :type options_velocity: dict + :return: string with the velocity options + :rtype: str + """ + _options = ["dist", "sum", "mom" "rot", "temp", "bias", "loop", "rigid", "units"] + + velocity_option = "" + for _option in _options: + if _option in options_velocity: + velocity_option += f" {_option} {options_velocity[_option]} " + return velocity_option + + +def generate_integration_options( + style: str, + integration_parameters: dict, +) -> str: + """ + Create a string with the integration options. + + This will check that the appropriate options are setup for each of the + supported integrators. These will be appended to a string which is then + passed to each of the integrators. + + :param style: Integration style performed in MD mode + :type style: str + :param integration_parameters: dictionary with the constraints for the integration + :type integration_parameters: dict + :return: string with the integration options. + :rtype: str + """ + + temperature_dependent = [ + "nvt", + "nvt/asphere", + "nvt/body", + "nvt/eff", + "nvt/manifold/rattle", + "nvt/sllod", + "nvt/sllod/eff", + "nvt/sphere", + "nvt/uef", + "nphug", + "npt", + "npt/asphere", + "npt/body", + "npt/cauchy", + "npt/eff", + "npt/sphere", + "npt/uef", + ] + + pressure_dependent = [ + "nph", + "nph/asphere", + "nph/body", + "nph/eff", + "nph/sphere", + "nphug", + "npt", + "npt/asphere", + "npt/body", + "npt/cauchy", + "npt/eff", + "npt/sphere", + "npt/uef", + ] + + uef_dependent = ["npt/uef", "nvt/uef"] + + temperature_options = ["temp", "tchain", "tloop", "drag"] + + pressure_options = [ + "ani", + "iso", + "tri", + "x", + "y", + "z", + "xy", + "xz", + "yz", + "couple", + "pchain", + "mtk", + "ploop", + "nreset", + "drag", + "dilate", + "scaleyz", + "scalexz", + "scalexy", + "flip", + "fixedpoint", + "update", + ] + + uef_options = ["ext", "erotate"] + + options = "" + + # Set the options that depend on the temperature + if style in temperature_dependent: + for _option in temperature_options: + if _option in integration_parameters: + _value = integration_parameters.get(_option) + _value = [str(val) for val in _value] + options += f' {_option} {" ".join(_value) if isinstance(_value, list) else _value} ' + # Set the options that depend on the pressure + if style in pressure_dependent: + for _option in pressure_options: + if _option in integration_parameters: + _value = integration_parameters.get(_option) + _value = [str(val) for val in _value] + options += f' {_option} {" ".join(_value) if isinstance(_value, list) else _value} ' + # Set the options that depend on the 'uef' parameters + if style in uef_dependent: + for _option in uef_options: + if _option in integration_parameters: + _value = integration_parameters.get(_option) + _value = [str(val) for val in _value] + options += f' {_option} {" ".join(_value) if isinstance(_value, list) else _value} ' + # Set the options that depend on the 'nve/limit' parameters + if style in ["nve/limit"]: + options += f' {integration_parameters.get("xmax", 0.1)} ' + # Set the options that depend on the 'langevin' parameters + if style in ["nve/dotc/langevin"]: + options += f' {integration_parameters.get("temp")}' + options += f' {integration_parameters.get("seed")}' + options += f' angmom {integration_parameters.get("angmom")}' + return options + + +def write_fix_block( + parameters_fix: dict, + group_names: list = None, +) -> str: + """ + Generate the input block with the fix options. + + This takes the user defined fixes and generates a block where each one of + them is defined. They can be applied to different groups which can be + selected by the user and are checked to exist with the previously defined groups + in the structure setup. + + .. note:: fixes which are incompatible with the minimize option are checked by + the validation schema. + + .. note:: the md mode required one of the integrators (nve, nvt, etc) to be defined + their existence is checked by the schema. + + :param parameters_fix: fixes that will be applied to the calculation + :type parameters_fix: dict + :param group_names: list of groups names as defined during structure + generation, defaults to None + :type group_names: list, optional + :return: block with the fixes information + :rtype: str + """ + + if group_names is None: + group_names = [] + + fix_block = generate_header("Start of the Fix information") + for key, value in parameters_fix.items(): + for entry in value: + _group = entry.get("group", "all") + if _group not in group_names + ["all"]: + raise ValueError( + f'group name "{_group}" is not the defined groups {group_names + ["all"]}' + ) + fix_block += f"fix {generate_id_tag(key, _group)} {_group} {key} " + fix_block += f'{join_keywords(entry["type"])}\n' + fix_block += generate_header("End of the Fix information") + return fix_block + + +def write_compute_block( + parameters_compute: dict, + group_names: list = None, +) -> str: + """ + Generate the input block with the compute options. + + This takes the user defined computes and generates a block where each one of + them is defined. They can be applied to different groups which can be + selected by the user and are checked to exist with the previously defined groups + in the structure setup. + + :param parameters_compute: computes that will be applied to the calculation + :type parameters_compute: dict + :param group_names: list of groups names as defined during structure + generation, defaults to None + :type group_names: list, optional + :return: block with the computes information + :rtype: str + """ + + if group_names is None: + group_names = [] + + compute_block = generate_header("Start of the Compute information") + for key, value in parameters_compute.items(): + for entry in value: + _group = entry.get("group", "all") + if _group not in group_names + ["all"]: + raise ValueError(f'group name "{_group}" is not the defined groups') + compute_block += f"compute {generate_id_tag(key, _group)} {_group} {key} " + compute_block += f'{join_keywords(entry["type"])}\n' + compute_block += generate_header("End of the Compute information") + return compute_block + + +def write_dump_block( + parameters_dump: dict, + trajectory_filename: str, + atom_style: str, + parameters_compute: dict = None, + kind_symbols: list = None, +) -> str: + """Generate the block with dumps commands. + + This will check for any compute and/or fix that generates atom dependent data + and will make sure that it is written to file in a controllable manner, so that + they can be easily parsed afterwards. + + :param parameters_dump: set of user defined parameters for the writing of data + :type parameters_dump: dict + :param trajectory_filename: name of the file where the trajectory is written. + :type trajectory_filename: str + :param atom_style: which kind of LAMMPS atomic style is used for the calculation. + :param parameters_compute: computes that will be applied to the calculation + :type parameters_compute: dict + :return: block with the dump options for the calculation + :rtype: str + """ + # pylint: disable=too-many-locals + _file = os.path.join( + os.path.dirname(os.path.abspath(__file__)), + "variables_types.json", + ) + + with open(_file, "r") as handler: + _compute_variables = json.load(handler)["computes"] + + computes_list = [] + + for key, value in parameters_compute.items(): + for entry in value: + _locality = _compute_variables[key]["locality"] + _printable = _compute_variables[key]["printable"] + + if _locality == "local" and _printable: + computes_list.append( + generate_printing_string( + name=key, + group=entry["group"], + calculation_type="compute", + ) + ) + + num_double = len(list(flatten([compute.split() for compute in computes_list]))) + num_double += 3 + if atom_style == "charge": + num_double += 1 + dump_block = generate_header("Start of the Dump information") + dump_block += f'dump aiida all custom {parameters_dump.get("dump_rate", 10)} ' + dump_block += f"{trajectory_filename} id type element x y z " + dump_block += f'{"q " if atom_style=="charge" else ""}' + dump_block += f'{" ".join(computes_list)}\n' + dump_block += "dump_modify aiida sort id\n" + dump_block += f'dump_modify aiida element {" ".join(kind_symbols)}\n' + dump_block += "dump_modify aiida format line " + dump_block += f'"%6d %4d %4s {" ".join(["%16.10f"]*num_double)}"\n' + dump_block += generate_header("End of the Dump information") + + return dump_block + + +def write_thermo_block( + parameters_thermo: dict, + parameters_compute: dict = None, +) -> Union[str, list]: + """Generate the block with the thermo command. + + This will take all the global computes which were generated during the calculation + plus the 'common' thermodynamic parameters set by LAMMPS and set them so that + they are printed to the LAMMPS log file. + + :param parameters_thermo: user defined parameters to control the log data. + :type parameters_thermo: dict + :param parameters_compute: computes that will be applied to the calculation + :type parameters_compute: dict + :return: block with the thermo options for the calculation, list of thermo printing variables + :rtype: Union[str, list] + """ + + printing_variables = [] + + _file = os.path.join( + os.path.dirname(os.path.abspath(__file__)), + "variables_types.json", + ) + + with open(_file, "r") as handler: + _compute_variables = json.load(handler)["computes"] + + computes_list = [] + + for key, value in parameters_compute.items(): + for entry in value: + _locality = _compute_variables[key]["locality"] + _printable = _compute_variables[key]["printable"] + + if _locality == "global" and _printable: + computes_list.append( + generate_printing_string( + name=key, + group=entry["group"], + calculation_type="compute", + ) + ) + + computes_printing = parameters_thermo.get("thermo_printing", None) + + if computes_printing is None or not computes_printing: + fixed_thermo = ["step", "temp", "epair", "emol", "etotal", "press"] + else: + fixed_thermo = [key for key, value in computes_printing.items() if value] + if "step" not in fixed_thermo: + fixed_thermo = ["step"] + fixed_thermo + if "etotal" not in fixed_thermo: + fixed_thermo = fixed_thermo + ["etotal"] + + if fixed_thermo.index("step") != 0: + fixed_thermo.remove("step") + fixed_thermo = ["step"] + fixed_thermo + + thermo_block = generate_header("Start of the Thermo information") + thermo_block += ( + f'thermo_style custom {" ".join(fixed_thermo)} {" ".join(computes_list)}\n' + ) + thermo_block += f'thermo {parameters_thermo.get("printing_rate", 1000)}\n' + thermo_block += generate_header("End of the Thermo information") + + printing_variables = fixed_thermo + list( + flatten([compute.split() for compute in computes_list]) + ) + + return thermo_block, printing_variables + + +def write_restart_block(restart_filename: str) -> str: + """Generate the block to write the restart file. + + :param restart_filename: Name of the LAMMPS restart file + :type restart_filename: str + :return: string block indicating the printing of a restart file. + :rtype: str + """ + + restart_block = generate_header("Start of the write restart information") + restart_block += f"write_restart {restart_filename}\n" + restart_block += generate_header("End of the write restart information") + + return restart_block + + +def write_read_restart_block(restart_filename: str) -> str: + """Generate the block to read the restart file. + + :param restart_filename: Name of the LAMMPS restart file + :type restart_filename: str + :return: string block indicating the reading of a restart file. + :rtype: str + """ + + read_restart_block = generate_header("Start of the read restart information") + read_restart_block += f"read_restart {restart_filename}\n" + read_restart_block += generate_header("End of the read restart information") + return read_restart_block + + +def generate_printing_string( + name: str, + group: str, + calculation_type: str, +) -> str: + """ + Generate string for the quantities that will be printed. + + The idea is to take the name as well as the group of the parameter + that one wishes to print, then in conjunction with the information + stored for each parameter one can generate a string for either the thermo + or dump commands. + + :param name: Name of the compute/fix that one wishes to print + :type name: str + :param group: Name of the group where the compute/fix is calculated + :type group: str + :return: string for the compute/fix that will be used for printing + :rtype: str + """ + + if calculation_type == "compute": + prefactor = "c" + if calculation_type == "fix": + prefactor = "f" + + _file = os.path.join( + os.path.dirname(os.path.abspath(__file__)), + "variables_types.json", + ) + + with open(_file, "r") as handler: + _compute_variables = json.load(handler)["computes"] + + _type = _compute_variables[name]["type"] + _size = _compute_variables[name]["size"] + + _string = [] + + if _type == "vector" and _size > 0: + for index in range(1, _size + 1): + _string.append(f"{prefactor}_{generate_id_tag(name, group)}[{index}]") + elif _type == "vector" and _size == 0: + _string.append(f"{prefactor}_{generate_id_tag(name, group)}[*]") + + if _type == "mixed" and _size > 0: + _string.append(f"{prefactor}_{generate_id_tag(name, group)}") + for index in range(1, _size + 1): + _string.append(f"{prefactor}_{generate_id_tag(name, group)}[{index}]") + elif _type == "mixed" and _size == 0: + _string.append(f"{prefactor}_{generate_id_tag(name, group)}") + _string.append(f"{prefactor}_{generate_id_tag(name, group)}[*]") + + if _type == "scalar": + _string.append(f"{prefactor}_{generate_id_tag(name, group)}") + + if _type == "array": + _string.append(f"{prefactor}_{generate_id_tag(name, group)}") + + return " ".join(_string) + + +def generate_id_tag(name: str = None, group: str = None) -> str: + """Generate an id tag for fixes and/or computes. + + To standardize the naming of computes and/or fixes and to ensure that one + can programatically recreate them their name will consist of the name of the fix/compute + with the group at which is applied appended plus the aiida keyword. Of this + way one can always regenerate these tags by knowing which fix/computes + were asked of the calculation. + + :param name: name of the fix/compute, defaults to None + :type name: str, optional + :param group: group which at which the fix/compute will be applied to, defaults to None + :type group: str, optional + :return: if tag for the compute/fix + :rtype: str + """ + + return f"{name.replace('/','_')}_{group}_aiida" + + +def join_keywords(value: list) -> str: + """ + Generate a string for the compute/fix options. + + Depending on the desired fix/compute several options might need to be passed + to it to dictate its behavior. Having the user pass these options as a single string + is a bad idea, instead it is simple if the user passes them as a list, where key,value + pairs dictionaries can be present and or single entries. These items will be + taken and concatenated to ensure that a LAMMPS compliant string is produced + out of all these options. + + :param value: list with the options for a given fix/compute + :type value: list + :return: LAMMPS compliant string with the fix/compute options + :rtype: str + """ + + return " ".join( + [ + f"{entry['keyword']} {entry['value']}" + if isinstance(entry, dict) + else f"{entry}" + for entry in value + ] + ) diff --git a/aiida_lammps/common/parse_trajectory.py b/aiida_lammps/common/parse_trajectory.py index a6098ed..cd24d53 100644 --- a/aiida_lammps/common/parse_trajectory.py +++ b/aiida_lammps/common/parse_trajectory.py @@ -1,14 +1,24 @@ +"""Set of functions to parse the LAMMPS dump output. +""" +# pylint: disable=fixme from collections import namedtuple -from aiida.orm import StructureData +from aiida import orm import numpy as np -TRAJ_BLOCK = namedtuple( +TrajectoryBlock = namedtuple( "TRAJ_BLOCK", ["lines", "timestep", "natoms", "cell", "pbc", "atom_fields"] ) def iter_step_lines(file_obj): + """Parse the lines containing the time step information + + :param file_obj: file object that is being parsed + :type file_obj: [type] + :yield: initial line to start the parsing, content of the time step line + :rtype: int, str + """ step_content = None init_line = 0 for i, line in enumerate(file_obj): @@ -23,18 +33,30 @@ def iter_step_lines(file_obj): yield init_line, step_content -def parse_step(lines, intial_line=0): +def parse_step(lines, initial_line=0) -> namedtuple: + """Parse a given trajectory step + + :param lines: subset fo the file content to be parsed. + :type lines: str + :param initial_line: place where the parsing starts, defaults to 0 + :type initial_line: int, optional + :raises IOError: if no timestep is found + :raises IOError: if no number of atoms is found + :raises IOError: if the box bounds are not found + :raises IOError: if the header for the atomic positions is not found + :return: [description] + :rtype: namedtuple + """ + # pylint: disable=too-many-locals if "ITEM: TIMESTEP" not in lines[0]: - raise IOError("expected line {} to be TIMESTEP".format(intial_line)) + raise IOError(f"expected line {initial_line} to be TIMESTEP") if "ITEM: NUMBER OF ATOMS" not in lines[2]: - raise IOError("expected line {} to be NUMBER OF ATOMS".format(intial_line + 2)) + raise IOError(f"expected line {initial_line + 2} to be NUMBER OF ATOMS") if "ITEM: BOX BOUNDS xy xz yz" not in lines[4]: - raise IOError( - "expected line {} to be BOX BOUNDS xy xz yz".format(intial_line + 4) - ) + raise IOError(f"expected line {initial_line + 4} to be BOX BOUNDS xy xz yz") # TODO handle case when xy xz yz not present -> orthogonal box if "ITEM: ATOMS" not in lines[8]: - raise IOError("expected line {} to be ATOMS".format(intial_line + 8)) + raise IOError(f"expected line {initial_line + 8} to be ATOMS") timestep = int(lines[1]) number_of_atoms = int(lines[3]) @@ -47,18 +69,24 @@ def parse_step(lines, intial_line=0): if bounds.shape[1] == 2: bounds = np.append(bounds, np.array([0, 0, 0])[None].T, axis=1) - xy = bounds[0, 2] - xz = bounds[1, 2] - yz = bounds[2, 2] + box_xy = bounds[0, 2] + box_xz = bounds[1, 2] + box_yz = bounds[2, 2] - xlo = bounds[0, 0] - np.min([0.0, xy, xz, xy + xz]) - xhi = bounds[0, 1] - np.max([0.0, xy, xz, xy + xz]) - ylo = bounds[1, 0] - np.min([0.0, yz]) - yhi = bounds[1, 1] - np.max([0.0, yz]) + xlo = bounds[0, 0] - np.min([0.0, box_xy, box_xz, box_xy + box_xz]) + xhi = bounds[0, 1] - np.max([0.0, box_xy, box_xz, box_xy + box_xz]) + ylo = bounds[1, 0] - np.min([0.0, box_yz]) + yhi = bounds[1, 1] - np.max([0.0, box_yz]) zlo = bounds[2, 0] zhi = bounds[2, 1] - super_cell = np.array([[xhi - xlo, xy, xz], [0, yhi - ylo, yz], [0, 0, zhi - zlo]]) + super_cell = np.array( + [ + [xhi - xlo, box_xy, box_xz], + [0.0, yhi - ylo, box_yz], + [0.0, 0.0, zhi - zlo], + ] + ) cell = super_cell.T field_names = lines[8].split()[2:] fields = [] @@ -66,7 +94,14 @@ def parse_step(lines, intial_line=0): fields.append(lines[9 + i].split()) atom_fields = {n: v.tolist() for n, v in zip(field_names, np.array(fields).T)} - return TRAJ_BLOCK(lines, timestep, number_of_atoms, cell, pbc, atom_fields) + return TrajectoryBlock( + lines, + timestep, + number_of_atoms, + cell, + pbc, + atom_fields, + ) def iter_trajectories(file_obj): @@ -76,14 +111,32 @@ def iter_trajectories(file_obj): def create_structure( - traj_block, - symbol_field="element", - position_fields=("x", "y", "z"), - original_structure=None, -): - symbols = traj_block.atom_fields[symbol_field] + trajectory_block: namedtuple, + symbol_field: str = "element", + position_fields: tuple = ("x", "y", "z"), + original_structure: orm.StructureData = None, +) -> orm.StructureData: + """Generate a structure from the atomic positions at a given step. + + :param trajectory_block: block with the trajectory information + :type trajectory_block: namedtuple + :param symbol_field: field name where the element symbols are found, + defaults to 'element' + :type symbol_field: str, optional + :param position_fields: name of the files where the positions are found, + defaults to ('x', 'y', 'z') + :type position_fields: tuple, optional + :param original_structure: original structure of the calculation, defaults to None + :type original_structure: orm.StructureData, optional + :raises ValueError: if the symbols of the structure and of the trajectory + info differ + :raises NotImplementedError: If the boundary conditions are not periodic or free + :return: structure of the current time step + :rtype: orm.StructureData + """ + symbols = trajectory_block.atom_fields[symbol_field] positions = np.array( - [traj_block.atom_fields[f] for f in position_fields], dtype=float + [trajectory_block.atom_fields[f] for f in position_fields], dtype=float ).T if original_structure is not None: @@ -91,26 +144,27 @@ def create_structure( kind_symbols = [original_structure.get_kind(n).symbol for n in kind_names] if symbols != kind_symbols: raise ValueError( - "original_structure has different symbols:: {} != {}".format( - kind_symbols, symbols - ) + f"original_structure has different symbols:: {kind_symbols} != {symbols}" ) structure = original_structure.clone() - structure.reset_cell(traj_block.cell) + structure.reset_cell(trajectory_block.cell) structure.reset_sites_positions(positions) return structure - pbcs = [] - for pbc in traj_block.pbc: + boundary_conditions = [] + for pbc in trajectory_block.pbc: if pbc == "pp": - pbcs.append(True) + boundary_conditions.append(True) elif pbc == "ff": - pbcs.append(False) + boundary_conditions.append(False) else: - raise NotImplementedError("pbc = {}".format(traj_block.pbc)) + raise NotImplementedError(f"pbc = {trajectory_block.pbc}") - structure = StructureData(cell=traj_block.cell, pbc=pbcs) + structure = orm.StructureData( + cell=trajectory_block.cell, + pbc=boundary_conditions, + ) for symbol, position in zip(symbols, positions): structure.append_atom(position=position, symbols=symbol) diff --git a/aiida_lammps/common/raw_parsers.py b/aiida_lammps/common/raw_parsers.py index c964f85..479b8ec 100644 --- a/aiida_lammps/common/raw_parsers.py +++ b/aiida_lammps/common/raw_parsers.py @@ -1,10 +1,131 @@ +"""Set of functions to parse the unformatted files generated by LAMMPS. +""" +# pylint: disable=fixme +import ast +import io import re +from typing import Union import numpy as np +import yaml + + +def parse_logfile(filename: str = None, file_contents: str = None) -> Union[dict, dict]: + """ + Parse the log.lammps file. + + This will gather the time dependent data stored in the log file and + stores it as a dictionary. It will also gather single quantities and stores + them into a different dictionary. + + :param filename: name of the lammps log file, defaults to None + :type filename: str, optional + :param file_contents: contents of the lammps log file, defaults to None + :type file_contents: str, optional + :return: dictionary with the time dependent data, dictionary with the global data + :rtype: Union[dict, dict] + """ + # pylint: disable=too-many-branches, too-many-locals + + if filename is None and file_contents is None: + return None + + if filename is not None: + + try: + with io.open(filename, "r") as handler: + data = handler.read() + data = data.split("\n") + except (IOError, OSError): + return None + + if file_contents is not None: + data = file_contents.split("\n") + + header_line_position = -1 + header_line = "" + _data = [] + end_found = False + parsed_data = {} + global_parsed_data = {} + perf_regex = re.compile( + r"Performance\:\s(.+)\sns\/day,\s(.+)\shours\/ns\,\s(.+)\stimesteps\/s\s*" + ) + + for index, line in enumerate(data): + if perf_regex.match(line): + _, _, step_sec = perf_regex.match(line).groups() + global_parsed_data["steps_per_second"] = float(step_sec) + if "binsize" in line: + global_parsed_data["binsize"] = ast.literal_eval( + line.split()[2].replace(",", "") + ) + global_parsed_data["bins"] = [ + ast.literal_eval(entry) for entry in line.split()[5:] + ] + if "ghost atom cutoff" in line: + global_parsed_data["ghost_atom_cutoff"] = ast.literal_eval(line.split()[-1]) + if "master list distance cutoff" in line: + global_parsed_data["master_list_distance_cutoff"] = ast.literal_eval( + line.split()[-1] + ) + if "max neighbors/atom" in line: + global_parsed_data["max_neighbors_atom"] = ast.literal_eval( + line.split()[2].replace(",", "") + ) + if "units" in line: + global_parsed_data["units_style"] = line.split()[1] + if "Total wall time:" in line: + global_parsed_data["total_wall_time"] = line.split()[-1] + if "bin:" in line: + global_parsed_data["bin"] = line.split()[-1] + if line.startswith("Step"): + header_line_position = index + header_line = line.split() + if header_line_position > 0 and index != header_line_position and not end_found: + if not line.split()[0].replace(".", "", 1).isdigit(): + end_found = True + if header_line_position > 0 and index != header_line_position and not end_found: + _data.append([ast.literal_eval(entry) for entry in line.split()]) + _data = np.asarray(_data) + for index, entry in enumerate(header_line): + parsed_data[entry] = _data[:, index].tolist() + return {"time_dependent": parsed_data, "global": global_parsed_data} + + +def parse_final_data(filename: str = None, file_contents: str = None) -> dict: + """ + Read the yaml file with the global final data. + + The final iteration for each of computed variables is sotred into a yaml + file which is then read and stored as a dictionary. + + :param filename: name of the yaml file where the variables are stored, + defaults to None + :type filename: str, optional + :param file_contents: contents of the yaml file where the variables are stored, + defaults to None + :type file_contents: str, optional + :return: dictionary with the final compute variables + :rtype: dict + """ + + if filename is None and file_contents is None: + return None + if filename is not None: + try: + with io.open(filename, "r") as handle: + data = yaml.load(handle, Loader=yaml.Loader) + except (IOError, OSError): + data = None + if file_contents is not None: + data = yaml.load(file_contents) + return data def read_log_file(logdata_txt, compute_stress=False): """Read the log.lammps file.""" + # pylint: disable= too-many-locals, too-many-branches data = logdata_txt.splitlines() if not data: @@ -18,7 +139,7 @@ def read_log_file(logdata_txt, compute_stress=False): cell_params = None stress_params = None found_end = False - for i, line in enumerate(data): + for _, line in enumerate(data): line = line.strip() if "END_OF_COMP" in line: found_end = True @@ -30,7 +151,7 @@ def read_log_file(logdata_txt, compute_stress=False): # if line.strip().startswith("ERROR"): # data_dict.setdefault("errors", []).append(line.strip()) elif perf_regex.match(line): - ns_day, hr_ns, step_sec = perf_regex.match(line).groups() + _, _, step_sec = perf_regex.match(line).groups() data_dict.setdefault("steps_per_second", []).append(float(step_sec)) elif "units" in line: data_dict["units_style"] = line.split()[1] @@ -54,15 +175,28 @@ def read_log_file(logdata_txt, compute_stress=False): if stress_params is None: raise IOError("'final_stress' could not be found") - xlo, xhi, xy, ylo, yhi, xz, zlo, zhi, yz = cell_params - super_cell = np.array([[xhi - xlo, xy, xz], [0, yhi - ylo, yz], [0, 0, zhi - zlo]]) + xlo, xhi, box_xy, ylo, yhi, box_xz, zlo, zhi, box_yz = cell_params + super_cell = np.array( + [ + [xhi - xlo, box_xy, box_xz], + [0, yhi - ylo, box_yz], + [0, 0, zhi - zlo], + ] + ) cell = super_cell.T if np.linalg.det(cell) < 0: cell = -1.0 * cell volume = np.linalg.det(cell) - xx, yy, zz, xy, xz, yz = stress_params - stress = np.array([[xx, xy, xz], [xy, yy, yz], [xz, yz, zz]], dtype=float) + box_xx, box_yy, box_zz, box_xy, box_xz, box_yz = stress_params + stress = np.array( + [ + [box_xx, box_xy, box_xz], + [box_xy, box_yy, box_yz], + [box_xz, box_yz, box_zz], + ], + dtype=float, + ) stress = -stress / volume # to get stress in units of pressure return {"data": data_dict, "cell": cell, "stress": stress, "found_end": found_end} @@ -196,6 +330,20 @@ def get_units_dict(style, quantities, suffix="_units"): def convert_units(value, style, unit_type, out_units): + """Convert the units of the system from one set to another. + + :param value: value to be converted + :type value: float + :param style: LAMMPS unit style name + :type style: str + :param unit_type: what kind of unit is being converted + :type unit_type: str + :param out_units: what kind of units one wants to have after conversion + :type out_units: str + :raises NotImplementedError: if the type of unit to be converted is not "time" + :return: converted unit to the new unit type + :rtype: float + """ conversion = { "seconds": 1, "milliseconds": 1e-3, @@ -209,77 +357,3 @@ def convert_units(value, style, unit_type, out_units): raise NotImplementedError in_units = get_units_dict(style, [unit_type], "")[unit_type] return value * conversion[in_units] * (1.0 / conversion[out_units]) - - -def parse_quasiparticle_data(qp_file): - import yaml - - with open(qp_file, "r") as handle: - quasiparticle_data = yaml.load(handle) - - data_dict = {} - for i, data in enumerate(quasiparticle_data): - data_dict["q_point_{}".format(i)] = data - - return data_dict - - -def parse_dynaphopy_output(file): - - thermal_properties = None - - with open(file, "r") as handle: - data_lines = handle.readlines() - - indices = [] - q_points = [] - for i, line in enumerate(data_lines): - if "Q-point" in line: - # print i, np.array(line.replace(']', '').replace('[', '').split()[4:8], dtype=float) - indices.append(i) - q_points.append( - np.array( - line.replace("]", "").replace("[", "").split()[4:8], dtype=float - ) - ) - - indices.append(len(data_lines)) - - phonons = {} - for i, index in enumerate(indices[:-1]): - - fragment = data_lines[indices[i] : indices[i + 1]] - if "kipped" in fragment: - continue - phonon_modes = {} - for j, line in enumerate(fragment): - if "Peak" in line: - number = line.split()[2] - phonon_mode = { - "width": float(fragment[j + 2].split()[1]), - "positions": float(fragment[j + 3].split()[1]), - "shift": float(fragment[j + 12].split()[2]), - } - phonon_modes.update({number: phonon_mode}) - - if "Thermal" in line: - free_energy = float(fragment[j + 4].split()[4]) - entropy = float(fragment[j + 5].split()[3]) - cv = float(fragment[j + 6].split()[3]) - total_energy = float(fragment[j + 7].split()[4]) - - temperature = float(fragment[j].split()[5].replace("(", "")) - - thermal_properties = { - "temperature": temperature, - "free_energy": free_energy, - "entropy": entropy, - "cv": cv, - "total_energy": total_energy, - } - - phonon_modes.update({"q_point": q_points[i].tolist()}) - - phonons.update({"wave_vector_" + str(i): phonon_modes}) - - return thermal_properties diff --git a/aiida_lammps/common/reaxff_convert.py b/aiida_lammps/common/reaxff_convert.py index 9b59434..206c9b3 100644 --- a/aiida_lammps/common/reaxff_convert.py +++ b/aiida_lammps/common/reaxff_convert.py @@ -1,7 +1,8 @@ """Module for parsing REAXFF input files. -Note: this module is copied directly from aiida-crystal17 v0.10.0b5 +.. note:: this module is copied directly from aiida-crystal17 v0.10.0b5 """ +# pylint: disable=fixme import copy import re @@ -51,7 +52,8 @@ "reaxff3_coa3", ) -# TODO some variables lammps sets as global are actually species dependant in GULP, how to handle these? +# TODO some variables lammps sets as global are actually species dependant +# in GULP, how to handle these? KEYS_1BODY = ( "reaxff1_radii1", @@ -205,29 +207,23 @@ def split_numbers(string): def read_lammps_format(lines, tolerances=None): - """Read a reaxff file, in lammps format, to a standardised potential dictionary. + """Read a reaxff file, in lammps format, to a standardized potential dictionary. - Parameters - ---------- - lines : list[str] - tolerances : dict or None - tolerances to set, that are not specified in the file. + :param lines: list[str] + :param tolerances: dict or None tolerances to set, that are not specified in the file. - Returns - ------- - dict + :return: dict - Notes - ----- - Default tolerances: - - - anglemin: 0.001 - - angleprod: 0.001 - - hbondmin: 0.01 - - hbonddist: 7.5 - - torsionprod: 1e-05 + .. note:: + Default tolerances: + - anglemin: 0.001 + - angleprod: 0.001 + - hbondmin: 0.01 + - hbonddist: 7.5 + - torsionprod: 1e-05 """ + # pylint: disable=too-many-locals, too-many-branches, too-many-statements output = { "description": lines[0], "global": {}, @@ -260,7 +256,7 @@ def read_lammps_format(lines, tolerances=None): num_species = int(lines[lineno].split()[0]) lineno += 3 idx = 1 - for i in range(num_species): + for _ in range(num_species): lineno += 1 symbol, values = lines[lineno].split(None, 1) if symbol == "X": @@ -280,7 +276,9 @@ def read_lammps_format(lines, tolerances=None): "{1} != {2}".format(symbol, len(values), len(KEYS_1BODY)) ) - key_map = {k: v for k, v in zip(KEYS_1BODY, values)} + key_map = { + k: v for k, v in zip(KEYS_1BODY, values) + } # pylint: disable=unnecessary-comprehension key_map["reaxff1_lonepair1"] = 0.5 * ( key_map["reaxff1_valence3"] - key_map["reaxff1_valence1"] ) @@ -304,7 +302,12 @@ def read_lammps_format(lines, tolerances=None): "{1} != {2}".format(key_name, len(values), len(KEYS_2BODY_BONDS)) ) - output["2body"][key_name] = {k: v for k, v in zip(KEYS_2BODY_BONDS, values)} + output["2body"][key_name] = { + k: v + for k, v in zip( + KEYS_2BODY_BONDS, values + ) # pylint: disable=unnecessary-comprehension + } # two-body off-diagonal parameters num_lines = int(lines[lineno].split()[0]) @@ -326,7 +329,7 @@ def read_lammps_format(lines, tolerances=None): output["2body"].setdefault(key_name, {}).update( {k: v for k, v in zip(KEYS_2BODY_OFFDIAG, values)} - ) + ) # pylint: disable=unnecessary-comprehension # three-body angle parameters num_lines = int(lines[lineno].split()[0]) @@ -349,7 +352,7 @@ def read_lammps_format(lines, tolerances=None): output["3body"].setdefault(key_name, {}).update( {k: v for k, v in zip(KEYS_3BODY_ANGLES, values)} - ) + ) # pylint: disable=unnecessary-comprehension # four-body torsion parameters num_lines = int(lines[lineno].split()[0]) @@ -375,7 +378,7 @@ def read_lammps_format(lines, tolerances=None): output["4body"].setdefault(key_name, {}).update( {k: v for k, v in zip(KEYS_4BODY_TORSION, values)} - ) + ) # pylint: disable=unnecessary-comprehension # three-body h-bond parameters num_lines = int(lines[lineno].split()[0]) @@ -398,17 +401,25 @@ def read_lammps_format(lines, tolerances=None): output["3body"].setdefault(key_name, {}).update( {k: v for k, v in zip(KEYS_3BODY_HBOND, values)} - ) + ) # pylint: disable=unnecessary-comprehension return output def format_lammps_value(value): + """Set format for lammps value + + :param value: value to be formatted + :type value: float + :return: formatter value + :rtype: str + """ return "{:.4f}".format(value) def write_lammps_format(data): - """Write a reaxff file, in lammps format, from a standardised potential dictionary.""" + """Write a reaxff file, in lammps format, from a standardized potential dictionary.""" + # pylint: disable=too-many-branches, too-many-statements # validate dictionary validate_against_schema(data, "reaxff.schema.json") @@ -610,24 +621,13 @@ def write_lammps_format(data): def filter_by_species(data, species): """filter a potential dict by a subset of species - Parameters - ---------- - data : dict - a potential or fitting dict - species : list[str] - the species to filter by - - Returns - ------- - dict - data filtered by species and with all species index keys re-indexed - - Raises - ------ - KeyError - if the data does not adhere to the potential or fitting jsonschema - AssertionError - if the filter set is not a subset of the available species + :param data: dict a potential or fitting dict + :param species: list[str] the species to filter by + + :raturn: dict data filtered by species and with all species index keys re-indexed + + :raises KeyError: if the data does not adhere to the potential or fitting jsonschema + :raises AssertionError: if the filter set is not a subset of the available species """ species = sorted(list(set(species))) @@ -639,7 +639,9 @@ def filter_by_species(data, species): ) ) data = copy.deepcopy(data) - indices = set([str(i) for i, s in enumerate(data["species"]) if s in species]) + indices = set( # pylint: disable=consider-using-set-comprehension + [str(i) for i, s in enumerate(data["species"]) if s in species] + ) def convert_indices(key): return INDEX_SEP.join( diff --git a/aiida_lammps/common/utils.py b/aiida_lammps/common/utils.py index ee97a52..e7332ea 100644 --- a/aiida_lammps/common/utils.py +++ b/aiida_lammps/common/utils.py @@ -1,8 +1,37 @@ +"""Utility functions for the handling of the input files""" +from collections.abc import Iterable from datetime import datetime from dateutil.parser import parse as get_date +def generate_header(value: str) -> str: + """ + Generate the header for the blocks. + + :param value: string indicating the input block + :type value: str + :return: header/footer for the input block + :rtype: str + """ + return "#" + value.center(80, "-") + "#\n" + + +def flatten(full_list: list) -> list: + """Flattens a list of list into a flat list. + + :param full_list: list of lists to be flattened + :type full_list: list + :yield: flattened list + :rtype: list + """ + for element in full_list: + if isinstance(element, Iterable) and not isinstance(element, (str, bytes)): + yield from flatten(element) + else: + yield element + + def convert_date_string(string): """converts date string e.g. '10 Nov 2017' to datetime object if None, return todays date @@ -37,7 +66,7 @@ def join_keywords(dct, ignore=None): ignore = [] if not ignore else ignore return " ".join( [ - "{0} {1}".format(k, _convert_values(dct[k])) + f"{k} {_convert_values(dct[k])}" for k in sorted(dct.keys()) if k not in ignore ] @@ -50,8 +79,7 @@ def get_path(dct, path, default=None, raise_error=True): for i, key in enumerate(path): if not isinstance(subdct, dict) or key not in subdct: if raise_error: - raise KeyError("path does not exist in dct: {}".format(path[0 : i + 1])) - else: - return default + raise KeyError(f"path does not exist in dct: {path[0:i + 1]}") + return default subdct = subdct[key] return subdct diff --git a/aiida_lammps/common/variables_types.json b/aiida_lammps/common/variables_types.json new file mode 100644 index 0000000..05bd688 --- /dev/null +++ b/aiida_lammps/common/variables_types.json @@ -0,0 +1,153 @@ +{ + "computes":{ + "ackland/atom": {"type": "scalar", "size": 0, "locality": "local", "printable": true}, + "adf": {"type": "array", "size": 0, "locality": "global", "printable": true}, + "aggregate/atom": {"type": "scalar", "size": 0, "locality": "local", "printable": true}, + "angle": {"type": "array", "size": 0, "locality": "global", "printable": true}, + "angle/local": {"type": "array", "size": 0, "locality": "global", "printable": true}, + "angmom/chunk": {"type": "array", "size": 0, "locality": "global", "printable": false}, + "basal/atom": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "body/local": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "bond": {"type": "array", "size": 0, "locality": "global", "printable": true}, + "bond/local": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "centro/atom": {"type": "vector", "size": 10, "locality": "local", "printable": true}, + "centroid/stress/atom": {"type": "vector", "size": 9, "locality": "local", "printable": true}, + "chunk/atom": {"type": "mixed", "size": 0, "locality": "local", "printable": true}, + "chunk/spread/atom": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "cluster/atom": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "cna/atom": {"type": "scalar", "size": 0, "locality": "local", "printable": true}, + "cnp/atom": {"type": "scalar", "size": 0, "locality": "local", "printable": true}, + "com": {"type": "vector", "size": 3, "locality": "global", "printable": true}, + "com/chunk": {"type": "array", "size": 0, "locality": "global", "printable": false}, + "contact/atom": {"type": "scalar", "size": 0, "locality": "local", "printable": true}, + "coord/atom": {"type": "vector", "size": 0, "locality": "local", "printable": true}, + "damage/atom": {"type": "scalar", "size": 0, "locality": "local", "printable": true}, + "dihedral": {"type": "array", "size": 0, "locality": "global", "printable": true}, + "dihedral/local": {"type": "array", "size": 0, "locality": "global", "printable": true}, + "dilatation/atom": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "dipole": {"type": "mixed", "size": 3, "locality": "global", "printable": true}, + "dipole/chunk": {"type": "vector", "size": 0, "locality": "global", "printable": false}, + "displace/atom": {"type": "vector", "size": 4, "locality": "local", "printable": true}, + "dpd": {"type": "vector", "size": 5, "locality": "global", "printable": true}, + "dpd/atom": {"type": "vector", "size": 4, "locality": "local", "printable": true}, + "edpd/temp/atom": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "efield/atom": {"type": "vector", "size": 3, "locality": "local", "printable": true}, + "entropy/atom": {"type": "scalar", "size": 0, "locality": "local", "printable": true}, + "erotate/asphere": {"type": "scalar", "size": 0, "locality": "global", "printable": true}, + "erotate/rigid": {"type": "scalar", "size": 0, "locality": "global", "printable": true}, + "erotate/sphere": {"type": "scalar", "size": 0, "locality": "global", "printable": true}, + "erotate/sphere/atom": {"type": "scalar", "size": 0, "locality": "local", "printable": true}, + "event/displace": {"type": "scalar", "size": 0, "locality": "global", "printable": true}, + "fabric": {"type": "array", "size": 0, "locality": "global", "printable": true}, + "fep": {"type": "vector", "size": 3, "locality": "global", "printable": true}, + "force/tally": {"type": "mixed", "size": 3, "locality": "both", "printable": true}, + "fragment/atom": {"type": "", "size": 0, "locality": "local", "printable": true}, + "global/atom": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "group/group": {"type": "mixed", "size": 3, "locality": "global", "printable": true}, + "gyration": {"type": "mixed", "size": 6, "locality": "global", "printable": true}, + "gyration/chunk": {"type": "array", "size": 6, "locality": "global", "printable": false}, + "gyration/shape":{ "type": "vector", "size": 6, "locality": "global", "printable": true}, + "gyration/shape/chunk": {"type": "vector", "size": 6, "locality": "global", "printable": true}, + "heat/flux": {"type": "vector", "size": 6, "locality": "global", "printable": true}, + "heat/flux/tally": {"type": "vector", "size": 6, "locality": "global", "printable": true}, + "heat/flux/virial/tally": {"type": "mixed", "size": 3, "locality": "both", "printable": true}, + "hexorder/atom": {"type": "vector", "size": 2, "locality": "local", "printable": true}, + "hma": {"type": "vector", "size": 0, "locality": "global", "printable": true}, + "improper": {"type": "vector", "size": 0, "locality": "global", "printable": true}, + "improper/local": {"type": "array", "size": 0, "locality": "global", "printable": true}, + "inertia/chunk": {"type": "array", "size": 0, "locality": "global", "printable": false}, + "ke": {"type": "scalar", "size": 0, "locality": "global", "printable": true}, + "ke/atom": {"type": "scalar", "size": 0, "locality": "local", "printable": true}, + "ke/atom/eff": {"type": "scalar", "size": 0, "locality": "local", "printable": true}, + "ke/eff": {"type": "scalar", "size": 0, "locality": "global", "printable": true}, + "ke/rigid": {"type": "scalar", "size": 0, "locality": "global", "printable": true}, + "mliap": {"type": "array", "size": 0, "locality": "global", "printable": true}, + "momentum": {"type": "vector", "size": 3, "locality": "global", "printable": true}, + "msd": {"type": "vector", "size": 4, "locality": "global", "printable": true}, + "msd/chunk": {"type": "array", "size": 0, "locality": "global", "printable": false}, + "msd/nongauss": {"type": "vector", "size": 3, "locality": "global", "printable": true}, + "omega/chunk": {"type": "array", "size": 0, "locality": "global", "printable": false}, + "orientorder/atom": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "pair": {"type": "mixed", "size": 0, "locality": "global", "printable": true}, + "pair/local": {"type": "array", "size": 0, "locality": "global", "printable": true}, + "pe": {"type": "scalar", "size": 0, "locality": "global", "printable": true}, + "pe/atom": {"type": "scalar", "size": 0, "locality": "local", "printable": true}, + "mesont": {"type": "scalar", "size": 0, "locality": "local", "printable": true}, + "pe/mol/tally": {"type": "vector", "size": 4, "locality": "global", "printable": true}, + "pe/tally": {"type": "scalar", "size": 0, "locality": "both", "printable": true}, + "plasticity/atom": {"type": "scalar", "size": 0, "locality": "local", "printable": true}, + "pressure": {"type": "mixed", "size": 6, "locality": "global", "printable": true}, + "pressure/cylinder": {"type": "array", "size": 0, "locality": "global", "printable": true}, + "pressure/uef": {"type": "scalar", "size": 0, "locality": "global", "printable": true}, + "property/atom": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "property/chunk": {"type": "array", "size": 0, "locality": "global", "printable": false}, + "property/local": {"type": "array", "size": 0, "locality": "global", "printable": true}, + "ptm/atom": {"type": "scalar", "size": 0, "locality": "local", "printable": true}, + "rdf": {"type": "array", "size": 0, "locality": "global", "printable": false}, + "reduce": {"type": "mixed", "size": 0, "locality": "global", "printable": true}, + "reduce/chunk": {"type": "mixed", "size": 0, "locality": "global", "printable": false}, + "reduce/region": {"type": "mixed", "size": 0, "locality": "global", "printable": true}, + "rigid/local": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "saed": {"type": "vector", "size": 0, "locality": "global", "printable": true}, + "slice": {"type": "array", "size": 0, "locality": "global", "printable": true}, + "smd/contact/radius": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "smd/damage": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "smd/hourglass/error": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "smd/internal/energy": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "smd/plastic/strain": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "smd/plastic/strain/rate": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "smd/rho": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "smd/tlsph/defgrad": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "smd/tlsph/dt": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "smd/tlsph/num/neighs": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "smd/tlsph/shape": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "smd/tlsph/strain": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "smd/tlsph/strain/rate": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "smd/tlsph/stress": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "smd/triangle/vertices": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "smd/ulsph/effm": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "smd/ulsph/num/neighs": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "smd/ulsph/strain": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "smd/ulsph/strain/rate": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "smd/ulsph/stress": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "smd/vol": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "snap": {"type": "array", "size": 0, "locality": "global", "printable": true}, + "sna/atom": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "snad/atom": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "snav/atom": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "sph/e/atom": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "sph/rho/atom": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "sph/t/atom": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "spin": {"type": "array", "size": 0, "locality": "global", "printable": true}, + "stress/atom": {"type": "vector", "size": 6, "locality": "local", "printable": true}, + "stress/mop": {"type": "vector", "size": 3, "locality": "global", "printable": true}, + "stress/mop/profile": {"type": "vector", "size": 3, "locality": "global", "printable": true}, + "stress/tally": {"type": "mixed", "size": 6, "locality": "both", "printable": true}, + "tdpd/cc/atom": {"type": "scalar", "size": 0, "locality": "local", "printable": true}, + "temp": {"type": "mixed", "size": 6, "locality": "global", "printable": true}, + "temp/asphere": {"type": "mixed", "size": 6, "locality": "global", "printable": true}, + "temp/body": {"type": "mixed", "size": 6, "locality": "global", "printable": true}, + "temp/chunk": {"type": "mixed", "size": 6, "locality": "global", "printable": false}, + "temp/com": {"type": "mixed", "size": 6, "locality": "global", "printable": true}, + "temp/cs": {"type": "mixed", "size": 6, "locality": "global", "printable": true}, + "temp/deform": {"type": "mixed", "size": 6, "locality": "global", "printable": true}, + "temp/deform/eff": {"type": "mixed", "size": 6, "locality": "global", "printable": true}, + "temp/drude": {"type": "mixed", "size": 6, "locality": "global", "printable": true}, + "temp/eff": {"type": "mixed", "size": 6, "locality": "global", "printable": true}, + "temp/partial": {"type": "mixed", "size": 6, "locality": "global", "printable": true}, + "temp/profile": {"type": "mixed", "size": 6, "locality": "global", "printable": true}, + "temp/ramp": {"type": "mixed", "size": 6, "locality": "global", "printable": true}, + "temp/region": {"type": "mixed", "size": 6, "locality": "global", "printable": true}, + "temp/region/eff": {"type": "mixed", "size": 6, "locality": "global", "printable": true}, + "temp/rotate": {"type": "mixed", "size": 6, "locality": "global", "printable": true}, + "temp/sphere": {"type": "mixed", "size": 6, "locality": "global", "printable": true}, + "temp/uef": {"type": "mixed", "size": 6, "locality": "global", "printable": true}, + "ti": {"type": "scalar", "size": 0, "locality": "global", "printable": true}, + "torque/chunk": {"type": "vector", "size": 0, "locality": "global", "printable": false}, + "vacf": {"type": "vector", "size": 4, "locality": "global", "printable": true}, + "vcm/chunk": {"type": "vector", "size": 0, "locality": "global", "printable": false}, + "viscosity/cos": {"type": "mixed", "size": 7, "locality": "global", "printable": true}, + "voronoi/atom": {"type": "array", "size": 0, "locality": "local", "printable": true}, + "xrd": {"type": "array", "size": 0, "locality": "global", "printable": false} + } +} diff --git a/aiida_lammps/data/lammps_potential.py b/aiida_lammps/data/lammps_potential.py new file mode 100644 index 0000000..0e13c52 --- /dev/null +++ b/aiida_lammps/data/lammps_potential.py @@ -0,0 +1,626 @@ +""" +Base class for the LAMMPS potentials. + +This class allows the storage/recovering of LAMMPS potentials, it allows +one to store any LAMMPS potential as a ``SinglefileData`` object, which can +then be either written to the LAMMPS input script and/or to a file, where +it can be easily read by LAMMPS. This distinction depends on the assigned +``pair_style`` which require different ``pair_coeff`` entries in the input +file. + +Based on the +`pseudo `_ +class written by Sebaastian Huber. + +The potentials are also tagged by following the KIM-API +`schema `_, as to make them more easy +to track and as compatible as possible to the KIM schema. +""" +import datetime + +# pylint: disable=arguments-differ, too-many-public-methods +import io +import json +import os +import pathlib +import typing + +from aiida import orm, plugins +from aiida.common.constants import elements +from aiida.common.exceptions import StoringNotAllowed +from aiida.common.files import md5_from_filelike + + +class LammpsPotentialData(orm.SinglefileData): + """ + Base class for the LAMMPS potentials. + + This class allows the storage/recovering of LAMMPS potentials, it allows + one to store any LAMMPS potential as a ``SinglefileData`` object, which can + then be either written to the LAMMPS input script and/or to a file, where + it can be easily read by LAMMPS. This distinction depends on the assigned + ``pair_style`` which require different ``pair_coeff`` entries in the input + file. + + Based on the + `pseudo `_ + class written by Sebaastian Huber. + + The potentials are also tagged by following the KIM-API + `schema `_, as to make them more easy + to track and as compatible as possible to the KIM schema. + """ # pylint: disable=line-too-long + + # pylint: disable=too-many-arguments, too-many-ancestors + _key_element = "element" + _key_md5 = "md5" + + _schema_file = os.path.join( + os.path.dirname(os.path.abspath(__file__)), + "lammps_potentials.json", + ) + + _extra_keys = { + "content_origin": {"type": str}, + "content_other_locations": {"type": (str, list)}, + "data_method": { + "type": str, + "values": ["experiment", "computation", "unknown"], + }, + "description": {"type": str}, + "developer": {"type": (str, list)}, + "disclaimer": {"type": str}, + "generation_method": {"type": str}, + "properties": {"type": (str, list)}, + "publication_year": {"type": (str, datetime.datetime, int)}, + "source_citations": {"type": (str, list)}, + "title": {"type": str}, + } + + with open(_schema_file, "r") as handler: + _defaults = json.load(handler) + default_potential_info = _defaults["pair_style"] + default_atom_style_info = _defaults["atom_style"] + + @classmethod + def get_or_create( + cls, + source: typing.Union[str, pathlib.Path, typing.BinaryIO], + filename: str = None, + pair_style: str = None, + species: list = None, + atom_style: str = None, + units: str = None, + extra_tags: dict = None, + ): + """ + Get lammps potential data node from database or create a new one. + + This will check if there is a potential data node with matching md5 + checksum and use that or create a new one if not existent. + + :param source: the source potential content, either a binary stream, + or a ``str`` or ``Path`` to the path of the file on disk, + which can be relative or absolute. + :param filename: optional explicit filename to give to the file stored in the repository. + :param pair_style: Type of potential according to LAMMPS + :type pair_style: str + :param species: Species that can be used for this potential. + :type species: list + :param atom_style: Type of treatment of the atoms according to LAMMPS. + :type atom_style: str + :param units: Default units to be used with this potential. + :type units: str + :param extra_tags: Dictionary with extra information to tag the + potential, based on the KIM schema. + :type extra_tags: dict + :return: instance of ``LammpsPotentialData``, stored if taken from + database, unstored otherwise. + :raises TypeError: if the source is not a ``str``, ``pathlib.Path`` + instance or binary stream. + :raises FileNotFoundError: if the source is a filepath but does not exist. + """ + # pylint: disable=too-many-arguments + source = cls.prepare_source(source) + + query = orm.QueryBuilder() + query.append( + cls, + subclassing=False, + filters={f"attributes.{cls._key_md5}": md5_from_filelike(source)}, + ) + + existing = query.first() + + if existing: + potential = existing[0] + else: + cls.pair_style = pair_style + cls.species = species + cls.atom_style = atom_style + cls.units = units + cls.extra_tags = extra_tags + source.seek(0) + potential = cls(source, filename) + + return potential + + @classmethod + def get_entry_point_name(cls): + """Return the entry point name associated with this data class. + :return: the entry point name. + """ + _, entry_point = plugins.entry_point.get_entry_point_from_class( + cls.__module__, + cls.__name__, + ) + return entry_point.name + + @staticmethod + def is_readable_byte_stream(stream) -> bool: + """Return if object is a readable filelike object in binary mode or stream of bytes. + + :param stream: the object to analyse. + :returns: True if ``stream`` appears to be a readable filelike object + in binary mode, False otherwise. + """ + return isinstance(stream, io.BytesIO) or ( + hasattr(stream, "read") and hasattr(stream, "mode") and "b" in stream.mode + ) + + @classmethod + def prepare_source( + cls, source: typing.Union[str, pathlib.Path, typing.BinaryIO] + ) -> typing.BinaryIO: + """Validate the ``source`` representing a file on disk or a byte stream. + + .. note:: if the ``source`` is a valid file on disk, its content is + read and returned as a stream of bytes. + + :raises TypeError: if the source is not a ``str``, ``pathlib.Path`` + instance or binary stream. + :raises FileNotFoundError: if the source is a filepath but does not exist. + """ + if not isinstance( + source, (str, pathlib.Path) + ) and not cls.is_readable_byte_stream(source): + raise TypeError( + "`source` should be a `str` or `pathlib.Path` filepath on " + + f"disk or a stream of bytes, got: {source}" + ) + + if isinstance(source, (str, pathlib.Path)): + filename = pathlib.Path(source).name + with open(source, "rb") as handle: + source = io.BytesIO(handle.read()) + source.name = filename + + return source + + def validate_md5(self, md5: str): + """Validate that the md5 checksum matches that of the currently stored file. + + :param value: the md5 checksum. + :raises ValueError: if the md5 does not match that of the currently stored file. + """ + with self.open(mode="rb") as handle: + md5_file = md5_from_filelike(handle) + if md5 != md5_file: + raise ValueError( + f"md5 does not match that of stored file: {md5} != {md5_file}" + ) + + def validate_pair_style(self, pair_style: str): + """ + Validate that the given `pair_style` is a valid lammps `pair_style` + + Takes the given `pair_style` and compares it with those supported by lammps + and see if there it a match. + + :param pair_style: Name of the LAMMPS potential `pair_style` + :type pair_style: str + :raises TypeError: If the `pair_style` is None. + :raises KeyError: If the `pair_style` is not supported by LAMMPS. + """ + if pair_style is None: + raise TypeError("The pair_style of the potential must be provided.") + if pair_style not in self.default_potential_info.keys(): + raise KeyError(f'The pair_style "{pair_style}" is not valid') + self.set_attribute("pair_style", pair_style) + + def validate_species(self, species: list): + """ + Validate that the given species are actual atomic species. + + This checks that each of the entries in the species list are actual + elements. + + :param species: list of atomic species for this potential + :type species: list + :raises TypeError: If the list of species is not provided + """ + if species is None: + raise TypeError("The species for this potential must be provided.") + for _specie in species: + self.validate_element(_specie) + self.set_attribute("species", species) + + def validate_atom_style(self, atom_style: str, pair_style: str): + """ + Validate that the given `atom_style` is a proper LAMMPS `atom_style` + + The idea is to check if the given `atom_style` is supported by LAMMPS + if no `atom_style` is given a default one is assigned. + + :param atom_style: Name of the given `atom_style` + :type atom_style: str + :param pair_style: Name of the current `pair_style` + :type pair_style: str + :raises ValueError: If the `atom_style` is not supported by LAMMPS + """ + if atom_style is None: + atom_style = self.default_potential_info[pair_style]["atom_style"] + if atom_style not in self.default_atom_style_info: + raise ValueError(f'The atom_style "{atom_style}" is not valid') + self.set_attribute("atom_style", atom_style) + + @classmethod + def validate_element(cls, element: str): + """Validate the given element symbol. + + :param element: the symbol of the element following the IUPAC naming standard. + :raises ValueError: if the element symbol is invalid. + """ + if element not in [values["symbol"] for values in elements.values()]: + raise ValueError(f"`{element}` is not a valid element.") + + def validate_units(self, units: str, pair_style: str): + """ + Validate the LAMMPS units. + + Checks that the provided units for the potential are LAMMPS compatible, + if no units are given default values are used instead. + + :param units: Name of the given units for the calculation. + :type units: str + :param pair_style: Name of the used pair_style + :type pair_style: str + :raises ValueError: If the `units` are not LAMMPS compatible. + """ + if units is None: + units = self.default_potential_info[pair_style]["units"] + if units not in [ + "si", + "lj", + "real", + "metal", + "cgs", + "electron", + "micro", + "nano", + ]: + raise ValueError(f'The units "{units}" is not valid') + self.set_attribute("default_units", units) + + def validate_extra_tags(self, extra_tags: dict): + """ + Validate the dictionary with the extra tags for the potential. + + It will take the given dictionary and check that the keys provided + correspond to the ones accepted by the class. It will also check that + the type of the entries are of the appropriate python type. If the + entries can take only a subset of values they are checked against them. + + :param extra_tags: dictionary with the extra tags that can be used to tag the potential + :type extra_tags: dict + :raises ValueError: If the type of the entry does not matches the expected + :raises ValueError: If the value of the entry does not match the possible values + """ + for key, value in self._extra_keys.items(): + _value = extra_tags.get(key, None) + _types = value.get("type", None) + _values = value.get("values", None) + if _value is not None: + if not isinstance(_value, _types): + raise ValueError( + f'Tag "{key}" with value "{_value}" is not of type "{_types}"' + ) + if _values is not None and _value not in _values: + raise ValueError( + f'Tag "{key}" is not in the accepted values "{_values}"' + ) + + def set_file( + self, + source: typing.Union[str, pathlib.Path, typing.BinaryIO], + filename: str = None, + pair_style: str = None, + species: list = None, + atom_style: str = None, + units: str = None, + extra_tags: dict = None, + **kwargs, + ): + """Set the file content. + + .. note:: this method will first analyse the type of the ``source`` + and if it is a filepath will convert it to a binary stream of the + content located at that filepath, which is then passed on to the + superclass. This needs to be done first, because it will properly + set the file and filename attributes that are expected by other + methods. Straight after the superclass call, the source seeker + needs to be reset to zero if it needs to be read again, because the + superclass most likely will have read the stream to the end. + Finally it is important that the ``prepare_source`` is called here + before the superclass invocation, because this way the conversion + from filepath to byte stream will be performed only once. + Otherwise, each subclass would perform the conversion over and over again. + + :param source: the source lammps potential content, either a binary + stream, or a ``str`` or ``Path`` to the path of the file on disk, + which can be relative or absolute. + :type source: typing.Union[str, pathlib.Path, typing.BinaryIO] + :param filename: optional explicit filename to give to the file stored in the repository. + :type filename: str + :param pair_style: Type of potential according to LAMMPS + :type pair_style: str + :param species: Species that can be used for this potential. + :type species: list + :param atom_style: Type of treatment of the atoms according to LAMMPS. + :type atom_style: str + :param units: Default units to be used with this potential. + :type unite: str + :param extra_tags: Dictionary with extra information to tag the + potential, based on the KIM schema. + :type extra_tags: dict + + :raises TypeError: if the source is not a ``str``, ``pathlib.Path`` + instance or binary stream. + :raises FileNotFoundError: if the source is a filepath but does not exist. + """ + # pylint: disable=too-many-arguments + + source = self.prepare_source(source) + + if self.pair_style is not None and pair_style is None: + pair_style = self.pair_style + if self.species is not None and species is None: + species = self.species + if self.atom_style is not None and atom_style is None: + atom_style = self.atom_style + if self.units is not None and units is None: + units = self.units + if self.extra_tags is not None and extra_tags is None: + extra_tags = self.extra_tags + + self.validate_pair_style(pair_style=pair_style) + self.validate_species(species=species) + self.validate_atom_style(atom_style=atom_style, pair_style=pair_style) + self.validate_units(units=units, pair_style=pair_style) + + if extra_tags is None: + extra_tags = {} + if extra_tags is not None: + self.validate_extra_tags(extra_tags=extra_tags) + for key in self._extra_keys: + self.set_attribute(key, extra_tags.get(key, None)) + + super().set_file(source, filename, **kwargs) + source.seek(0) + self.md5 = md5_from_filelike(source) + + def store(self, **kwargs): + """Store the node verifying first that all required attributes are set. + :raises :py:exc:`~aiida.common.StoringNotAllowed`: if no valid element has been defined. + """ + + try: + self.validate_md5(self.md5) + except ValueError as exception: + raise StoringNotAllowed(exception) from exception + + return super().store(**kwargs) + + @property + def atom_style(self) -> str: + """ + Return the default `atomic_style` of this potential. + :return: the default `atomic_style` of this potential + :rtype: str + """ + return self.get_attribute("atom_style") + + @property + def pair_style(self) -> str: + """ + Return the `pair_style` of this potential according to the LAMMPS notation + :return: the `pair_style` of the potential + :rtype: str + """ + return self.get_attribute("pair_style") + + @property + def species(self) -> list: + """Return the list of species which this potential can be used for. + :return: The list of chemical species which are contained in this potential. + :rtype: list + """ + return self.get_attribute("species") + + @property + def default_units(self) -> str: + """ + Return the default units associated with this potential. + :return: the default units associated with this potential + :rtype: str + """ + return self.get_attribute("default_units") + + @property + def content_origin(self) -> str: + """ + Return the place where this potential information can be found. + + As based in the KIM schema. A description and/or web address to the + online source where the material was obtained. + Possible examples include 'Original content', + 'Obtained from developer', 'Included in LAMMPS', + a link to the relevant NIST IPR page, or the URL/ID/Access Date of a + Materials Project entry. + + :return: the place where this potential information can be found. + :rtype: str + """ + return self.get_attribute("content_origin") + + @property + def content_other_locations(self) -> typing.Union[str, list]: + """ + Return other locations where the potential can be found. + + As based in the KIM schema. A description of and/or web address(es) + to other location(s) where the content is available. + + :return: other locations where the potential can be found. + :rtype: typing.Union[str, list] + """ + return self.get_attribute("content_other_locations") + + @property + def data_method(self) -> str: + """ + Return the data method used to generate the potential. + + As based in the KIM schema. The method used to generate an instance + of Reference Data. + Must be one of: experiment, computation, or unknown + + :return: data_method used to generate the potential + :rtype: str + """ + return self.get_attribute("data_method") + + @property + def description(self) -> str: + """ + Return a description of the potential. + + As based in the KIM schema. A short description describing its key + features including for example: type of model + (pair potential, 3-body potential, EAM, etc.), modeled elements + (Ac, Ag, …, Zr), intended purpose, origin, and so on. + + :return: description of the potential + :rtype: str + """ + return self.get_attribute("description") + + @property + def developer(self) -> typing.Union[str, list]: + """ + Return the developer information of this potential. + + As based in the KIM schema. An array of strings, each of which is a KIM + user uuid corresponding to a "developer" of the item. + A developer of an item is someone who participated in creating the core + intellectual content of the digital object, e.g. the functional form + of an interatomic model or a specific parameter set for it. + + :return: developer information of this potential + :rtype: typing.Union[str, list] + """ + return self.get_attribute("developer") + + @property + def disclaimer(self) -> str: + """ + Return a disclaimer regarding the usage of the potential. + + As based in the KIM schema. A short statement of applicability which + will accompany any results computed using it. A developer can use the + disclaimer to inform users of the intended use of this KIM Item. + + :return: disclaimer regarding the usage of this potential + :rtype: str + """ + return self.get_attribute("disclaimer") + + @property + def properties(self) -> typing.Union[str, list]: + """ + Return the properties for which this potential was devised. + + As based in the KIM schema. A list of properties reported by a KIM Item. + + :return: properties fow which this potential was devised. + :rtype: typing.Union[str, list] + """ + return self.get_attribute("properties") + + @property + def publication_year(self) -> typing.Union[str, datetime.datetime, int]: + """ + Return the year of publication of this potential. + + As based in the KIM schema. Year this item was published on openkim.org. + + :return: year of publication of this potential + :rtype: typing.Union[str, datetime.datetime, int] + """ + return self.get_attribute("publication_year") + + @property + def source_citations(self) -> typing.Union[str, list]: + """ + Return the citation where the potential was originally published. + + As based in the KIM schema. An array of BibTeX-style EDN dictionaries + corresponding to primary published work(s) describing the KIM Item. + + :return: the citation where the potential was originally published. + :rtype: typing.Union[str, list] + """ + return self.get_attribute("source_citations") + + @property + def title(self) -> str: + """ + Return the title of the potential. + + As based in the KIM schema. Used when displaying a KIM Item on + openkim.org, as well as autogenerating its citation. + The title should not include an ending period. + + :return: the title of the potential + :rtype: str + """ + return self.get_attribute("title") + + @property + def md5(self) -> typing.Optional[int]: + """Return the md5. + :return: the md5 of the stored file. + """ + return self.get_attribute(self._key_md5, None) + + @property + def generation_method(self) -> str: + """ + Return the geneation method of the potential. + + In here one can describe how the potential itself was generated, if it + was done via ML, fitting via specific codes, analytical fitting, etc. + + :return: the generation method of the potential + :rtype: str + """ + return self.get_attribute("generation_method") + + @md5.setter + def md5(self, value: str): + """Set the md5. + :param value: the md5 checksum. + :raises ValueError: if the md5 does not match that of the currently stored file. + """ + self.validate_md5(value) + self.set_attribute(self._key_md5, value) diff --git a/aiida_lammps/data/lammps_potentials.json b/aiida_lammps/data/lammps_potentials.json new file mode 100644 index 0000000..a8df82d --- /dev/null +++ b/aiida_lammps/data/lammps_potentials.json @@ -0,0 +1,288 @@ +{ + "atom_style": [ + "angle", + "atomic", + "body", + "bond", + "charge", + "dielectric", + "dipole", + "dpd", + "edpd", + "electron", + "ellipsoid", + "full", + "line", + "mdpd", + "mesont", + "molecular", + "oxdna", + "peri", + "smd", + "sph", + "sphere", + "spin", + "tdpd", + "template", + "tri", + "wavepacket" + ], + "pair_style": { + "adp":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "agni":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "airebo":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "airebo/morse":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "rebo":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "atm":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "awpmd/cut":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "beck":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "body/nparticle":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "body/rounded/polygon":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "body/rounded/polyhedron":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "bop":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "born":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "born/coul/long":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "born/coul/msm":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "born/coul/wolf":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "born/coul/dsf":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "brownian":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "brownian/poly":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "buck":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "buck/coul/cut":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "buck/coul/long":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "buck/coul/msm":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "buck6d/coul/gauss/dsf":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "buck6d/coul/gauss/long":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "buck/long/coul/long":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "lj/charmm/coul/charmm":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/charmm/coul/charmm/implicit":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/charmm/coul/long":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/charmm/coul/msm":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/charmmfsw/coul/charmmfsh":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/charmmfsw/coul/long":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/class2":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/class2/coul/cut":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/class2/coul/long":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "colloid":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "comb":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "comb3":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "cosine/squared":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "coul/cut":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "coul/debye":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "coul/dsf":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "coul/exclude":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "coul/cut/global":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "coul/long":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "coul/msm":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "coul/streitz":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "coul/wolf":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "tip4p/cut":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "tip4p/long":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "coul/diel":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "coul/shield":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "coul/slater":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "coul/slater/cut":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "coul/slater/long":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "coul/tt":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "born/coul/dsf/cs":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "born/coul/long/cs":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "born/coul/wolf/cs":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "buck/coul/long/cs":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "coul/long/cs":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "coul/wolf/cs":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "lj/cut/coul/long/cs":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/class2/coul/long/cs":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "coul/cut/dielectric":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "coul/long/dielectric":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "lj/cut/coul/cut/dielectric":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/cut/coul/debye/dielectric":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/cut/coul/long/dielectric":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/cut/coul/msm/dielectric":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/long/coul/long/dielectric":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/cut/dipole/cut":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/sf/dipole/sf":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/cut/dipole/long":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/long/dipole/long":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "dpd":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "dpd/tstat":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "dpd/ext":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "dpd/ext/tstat":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "dpd/fdt":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "dpd/fdt/energy":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "drip":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "dsmc":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "e3b":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "eam":{"units": "metal", "atom_style": "atomic", "read_from_file": true}, + "eam/alloy":{"units": "metal", "atom_style": "atomic", "read_from_file": true}, + "eam/cd":{"units": "metal", "atom_style": "atomic", "read_from_file": true}, + "eam/cd/old":{"units": "metal", "atom_style": "atomic", "read_from_file": true}, + "eam/fs":{"units": "metal", "atom_style": "atomic", "read_from_file": true}, + "eam/he":{"units": "metal", "atom_style": "atomic", "read_from_file": true}, + "edip":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "edip/multi":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "eff/cut":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "eim":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "exp6/rx":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "extep":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "lj/cut/soft":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/cut/coul/cut/soft":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/cut/coul/long/soft":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/cut/tip4p/long/soft":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/charmm/coul/long/soft":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/class2/soft":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/class2/coul/cut/soft":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/class2/coul/long/soft":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "coul/cut/soft":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "coul/long/soft":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "tip4p/long/soft":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "morse/soft":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "gauss":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "gauss/cut":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "gayberne":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "gran/hooke":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "gran/hooke/history":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "gran/hertz/history":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "granular":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "lj/gromacs":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/gromacs/coul/gromacs":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "gw":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "gw/zbl":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "hbond/dreiding/lj":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "hbond/dreiding/morse":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "hdnnp":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "hybrid":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "hybrid/overlay":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "hybrid/scaled":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "ilp/graphene/hbn":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "kim":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "kolmogorov/crespi/full":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "kolmogorov/crespi/z":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "lcbop":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "lebedeva/z":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "line/lj":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "list":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "lj/cut":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj96/cut":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/cubic":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/cut/coul/cut":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/cut/coul/debye":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/cut/coul/dsf":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/cut/coul/long":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/cut/coul/msm":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/cut/coul/wolf":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/cut/tip4p/cut":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/cut/tip4p/long":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/expand":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/expand/coul/long":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/long/coul/long":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/long/tip4p/long":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/relres":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/smooth":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/smooth/linear":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/switch3/coulgauss/long":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "mm3/switch3/coulgauss/long":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "local/density":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "lubricate":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "lubricate/poly":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "lubricateU":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "lubricateU/poly":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "lj/mdf":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "buck/mdf":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "lennard/mdf":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "meam":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "meam/spline":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "meam/sw/spline":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "mesocnt":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "edpd":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "mdpd":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "mdpd/rhosum":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "tdpd":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "mesont/tpm":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "mgpt":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "mie/cut":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "mliap":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "momb":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "morse":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "morse/smooth/linear":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "multi/lucy":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "multi/lucy/rx":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "nb3b/harmonic":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "nm/cut":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "nm/cut/coul/cut":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "nm/cut/coul/long":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "none":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "oxdna/excv":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "oxdna/stk":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "oxdna/hbond":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "oxdna/xstk":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "oxdna/coaxstk":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "oxdna2/excv":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "oxdna2/stk":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "oxdna2/hbond":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "oxdna2/xstk":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "oxdna2/coaxstk":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "oxdna2/dh":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "oxrna2/excv":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "oxrna2/stk":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "oxrna2/hbond":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "oxrna2/xstk":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "oxrna2/coaxstk":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "oxrna2/dh":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "pace":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "peri/pmb":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "peri/lps":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "peri/ves":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "peri/eps":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "polymorphic":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "python":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "quip":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "rann":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "reaxff":{"units": "real", "atom_style": "charge", "read_from_file": true}, + "resquared":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "lj/sdk":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/sdk/coul/long":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "lj/sdk/coul/msm":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "sdpd/taitwater/isothermal":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "smd/hertz":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "smd/tlsph":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "smd/tri_surface":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "smd/ulsph":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "smtbq":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "snap":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "soft":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "sph/heatconduction":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "sph/idealgas":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "sph/lj":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "sph/rhosum":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "sph/taitwater":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "sph/taitwater/morris":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "spin/dipole/cut":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "spin/dipole/long":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "spin/dmi":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "spin/exchange":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "spin/exchange/biquadratic":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "spin/magelec":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "spin/neel":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "srp":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "sw":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "table":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "table/rx":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "tersoff":{"units": "metal", "atom_style": "atomic", "read_from_file": true}, + "tersoff/table":{"units": "metal", "atom_style": "atomic", "read_from_file": true}, + "tersoff/mod":{"units": "metal", "atom_style": "atomic", "read_from_file": true}, + "tersoff/mod/c":{"units": "metal", "atom_style": "atomic", "read_from_file": true}, + "tersoff/zbl":{"units": "metal", "atom_style": "atomic", "read_from_file": true}, + "thole":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "lj/cut/thole/long":{"units": "metal", "atom_style": "atomic", "read_from_file": false}, + "tracker":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "tri/lj":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "ufm":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "vashishta":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "vashishta/table":{"units": "unknown", "atom_style": "atomic", "read_from_file": true}, + "wf/cut":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "yukawa":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "yukawa/colloid":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "zbl":{"units": "unknown", "atom_style": "atomic", "read_from_file": false}, + "zero":{"units": "unknown", "atom_style": "atomic", "read_from_file": false} + } +} diff --git a/aiida_lammps/data/pot_plugins/base_plugin.py b/aiida_lammps/data/pot_plugins/base_plugin.py index 38bdc1b..c99c4d2 100644 --- a/aiida_lammps/data/pot_plugins/base_plugin.py +++ b/aiida_lammps/data/pot_plugins/base_plugin.py @@ -1,3 +1,4 @@ +"""Abstract class for potential plugins.""" import abc @@ -11,54 +12,49 @@ def __init__(self, data): @abc.abstractmethod def validate_data(self, data): """Validate the input data.""" + # pylint: disable=unnecessary-pass pass @abc.abstractmethod def get_external_content(self): """Return the mapping of external filenames to content. - Parameters - ---------- - data : dict - - Returns - ------- - None or dict + :param data: dict + :return: None or dict """ + # pylint: disable=unnecessary-pass pass @abc.abstractmethod def get_input_potential_lines(self, kind_elements=None): """Return the potential section of the main input file. - Parameters - ---------- - data : dict - kind_elements : None or list[str] - potential_filename : str - - Returns - ------- - str + :param kind_elements: None or list[str] + :param potential_filename: str + :return: str """ + # pylint: disable=unnecessary-pass pass - @abc.abstractproperty + @property def default_units(self): """Return the default unit style to use.""" + # pylint: disable=unnecessary-pass pass - @abc.abstractproperty + @property def atom_style(self): """Return the atomic style to use.""" + # pylint: disable=unnecessary-pass pass - @abc.abstractproperty + @property def allowed_element_names(self): """Return the allowed element names. (used in ``pair_coeff`` to map atom types to elements). """ + # pylint: disable=unnecessary-pass pass diff --git a/aiida_lammps/data/pot_plugins/eam.py b/aiida_lammps/data/pot_plugins/eam.py index 284d34a..edd88a9 100644 --- a/aiida_lammps/data/pot_plugins/eam.py +++ b/aiida_lammps/data/pot_plugins/eam.py @@ -1,3 +1,5 @@ +"""Class for creation of EAM potential inputs.""" +# pylint: disable=fixme from aiida_lammps.data.pot_plugins.base_plugin import PotentialAbstract @@ -15,20 +17,19 @@ def validate_data(self, data): def get_external_content(self): # potential_file = ( # "# Potential file generated by aiida plugin " - # "(please check citation in the orignal file)\n" + # "(please check citation in the original file)\n" # ) potential_file = "" for line in self.data["file_contents"]: - potential_file += "{}".format(line) + potential_file += f"{line}" return {self.potential_fname: potential_file} - def get_input_potential_lines(self): + def get_input_potential_lines(self): # pylint: disable=arguments-differ - lammps_input_text = "pair_style eam/{}\n".format(self.data["type"]) - lammps_input_text += "pair_coeff * * {0} {{kind_symbols}}\n".format( - self.potential_fname - ) + lammps_input_text = f'pair_style eam/{self.data["type"]}\n' + lammps_input_text += f"pair_coeff * * {self.potential_fname} " + lammps_input_text += "{kind_symbols}\n" return lammps_input_text diff --git a/aiida_lammps/data/pot_plugins/lennard_jones.py b/aiida_lammps/data/pot_plugins/lennard_jones.py index 3fa8414..1b3cf0b 100644 --- a/aiida_lammps/data/pot_plugins/lennard_jones.py +++ b/aiida_lammps/data/pot_plugins/lennard_jones.py @@ -1,3 +1,5 @@ +"""Class for creation of Lennard-Jones potential inputs.""" +# pylint: disable=fixme import numpy as np from aiida_lammps.data.pot_plugins.base_plugin import PotentialAbstract @@ -8,21 +10,22 @@ class LennardJones(PotentialAbstract): def validate_data(self, data): """Validate the input data.""" + # pylint: disable=unnecessary-pass pass def get_external_content(self): return None - def get_input_potential_lines(self): + def get_input_potential_lines(self): # pylint: disable=arguments-differ cut = np.max([float(i.split()[2]) for i in self.data.values()]) - lammps_input_text = "pair_style lj/cut {}\n".format(cut) + lammps_input_text = f"pair_style lj/cut {cut}\n" # TODO how to map kinds to pair coefficient for lj? for key in sorted(self.data.keys()): - lammps_input_text += "pair_coeff {} {}\n".format(key, self.data[key]) + lammps_input_text += f"pair_coeff {key} {self.data[key]}\n" return lammps_input_text @property diff --git a/aiida_lammps/data/pot_plugins/reaxff.py b/aiida_lammps/data/pot_plugins/reaxff.py index 8b96f73..74ff00f 100644 --- a/aiida_lammps/data/pot_plugins/reaxff.py +++ b/aiida_lammps/data/pot_plugins/reaxff.py @@ -1,3 +1,5 @@ +"""Class for creation of ReaxFF potential inputs.""" +# pylint: disable=fixme from aiida_lammps.common.reaxff_convert import write_lammps_format from aiida_lammps.data.pot_plugins.base_plugin import PotentialAbstract from aiida_lammps.validation import validate_against_schema @@ -6,8 +8,8 @@ class Reaxff(PotentialAbstract): """Class for creation of ReaxFF potential inputs. - NOTE: to use c_reax[1] - c_reax[14], - c_reax[1] must be added to ``thermo_style custom``, to trigger the compute + .. note:: to use c_reax[1] - c_reax[14], + c_reax[1] must be added to ``thermo_style custom``, to trigger the compute The array values correspond to: @@ -36,15 +38,25 @@ def validate_data(self, data): validate_against_schema(data, "reaxff.schema.json") def get_potential_file_content(self): + """Get the data from the potential file + + :return: reaxff potential file content + :rtype: str + """ if "file_contents" in self.data: content = "" for line in self.data["file_contents"]: - content += "{}".format(line) + content += f"{line}" else: content = write_lammps_format(self.data) return content def get_control_file_content(self): + """Get the contents from the control file. + + :return: text information from the control file + :rtype: str + """ control = self.data.get("control", {}) global_dict = self.data.get("global", {}) content = [] @@ -58,7 +70,7 @@ def get_control_file_content(self): for key, name in tolerances.items(): if key in global_dict: - content.append("{} {}".format(name, global_dict[key])) + content.append(f"{name} {global_dict[key]}") control_variables = [ "simulation_name", @@ -71,7 +83,7 @@ def get_control_file_content(self): for name in control_variables: if name in control: - content.append("{} {}".format(name, control[name])) + content.append(f"{name} {control[name]}") bool_to_int = { "print_atom_info": "atom_info", @@ -83,32 +95,42 @@ def get_control_file_content(self): for key, name in bool_to_int.items(): if key in control: - content.append("{} {}".format(name, 1 if control[key] else 0)) + content.append(f"{name} {1 if control[key] else 0}") if content: return "\n".join(content) return None def get_external_content(self): + """get information from extrenal sources + :return: dictionary with the potential file content and the control + file content + :rtype: dict + """ fmap = {self.potential_fname: self.get_potential_file_content()} content = self.get_control_file_content() if content: fmap[self.control_fname] = content return fmap - def get_input_potential_lines(self): + def get_input_potential_lines(self): # pylint: disable=arguments-differ + """Get the potential lines associated with the LAMMPS input file. + :return: lammps input text + :rtype: str + """ control = self.data.get("control", {}) - lammps_input_text = "pair_style reax/c {} ".format( - self.control_fname if self.get_control_file_content() else "NULL" + lammps_input_text = "pair_style reax/c " + lammps_input_text += ( + f'{self.control_fname if self.get_control_file_content() else "NULL"} ' ) if "safezone" in control: - lammps_input_text += "safezone {0} ".format(control["safezone"]) + lammps_input_text += f'safezone {control["safezone"]} ' lammps_input_text += "\n" - lammps_input_text += "pair_coeff * * {} {{kind_symbols}}\n".format( - self.potential_fname + lammps_input_text += ( + f"pair_coeff * * {self.potential_fname} {{kind_symbols}}\n" ) lammps_input_text += "fix qeq all qeq/reax 1 0.0 10.0 1e-6 reax/c\n" if control.get("fix_modify_qeq", True): diff --git a/aiida_lammps/data/pot_plugins/tersoff.py b/aiida_lammps/data/pot_plugins/tersoff.py index 1ac3add..b8eb129 100644 --- a/aiida_lammps/data/pot_plugins/tersoff.py +++ b/aiida_lammps/data/pot_plugins/tersoff.py @@ -1,3 +1,4 @@ +"""Class for creation of Tersoff potential inputs.""" from aiida_lammps.data.pot_plugins.base_plugin import PotentialAbstract @@ -8,6 +9,7 @@ class Tersoff(PotentialAbstract): def validate_data(self, data): """Validate the input data.""" + # pylint: disable=unnecessary-pass pass def get_external_content(self): @@ -16,16 +18,15 @@ def get_external_content(self): "(please check citation in the original file)\n" ) for key in sorted(self.data.keys()): - potential_file += "{} {}\n".format(key, self.data[key]) + potential_file += f"{key} {self.data[key]}\n" return {self.potential_fname: potential_file} - def get_input_potential_lines(self): + def get_input_potential_lines(self): # pylint: disable=arguments-differ lammps_input_text = "pair_style tersoff\n" - lammps_input_text += "pair_coeff * * {} {{kind_symbols}}\n".format( - self.potential_fname - ) + lammps_input_text += f"pair_coeff * * {self.potential_fname} " + lammps_input_text += "{kind_symbols}\n" return lammps_input_text diff --git a/aiida_lammps/data/potential.py b/aiida_lammps/data/potential.py index ba93375..46b90fb 100644 --- a/aiida_lammps/data/potential.py +++ b/aiida_lammps/data/potential.py @@ -1,3 +1,5 @@ +"""Store the empirical potential data""" +# pylint: disable=too-many-ancestors from hashlib import md5 from io import StringIO @@ -15,34 +17,39 @@ class EmpiricalPotential(Data): @classmethod def list_types(cls): + """Get the types of potentials supported by the plugin. + + :return: potential types + :rtype: list + """ return get_entry_point_names(cls.entry_name) @classmethod def load_type(cls, entry_name): + """Load the entry point for a given potential type. + + :param entry_name: name of the entry point + :type entry_name: str + """ return load_entry_point(cls.entry_name, entry_name) - def __init__(self, type, data=None, **kwargs): + def __init__(self, potential_type, data=None, **kwargs): """Empirical potential data, used to create LAMMPS input files. - Parameters - ---------- - type: str - the type of potential (should map to a `lammps.potential` entry point) - data: dict - data required to create the potential file and input lines + :param potential_type: the type of potential + (should map to a `lammps.potential` entry point) + :param data: dict data required to create the potential file and input lines """ - super(EmpiricalPotential, self).__init__(**kwargs) - self.set_data(type, data) + super().__init__(**kwargs) + self.set_data(potential_type, data) def set_data(self, potential_type, data=None): """Store the potential type (e.g. Tersoff, EAM, LJ, ..).""" if potential_type is None: - raise ValueError("'potential_type' must be provided") + raise ValueError('"potential_type" must be provided') if potential_type not in self.list_types(): - raise ValueError( - "'potential_type' must be in: {}".format(self.list_types()) - ) + raise ValueError(f'"potential_type" must be in: {self.list_types()}') pot_class = self.load_type(potential_type)(data or {}) atom_style = pot_class.atom_style @@ -72,7 +79,7 @@ def set_data(self, potential_type, data=None): external_files = [] for fname, content in external_contents.items(): self.set_attribute( - "md5|{}".format(fname.replace(".", "_")), + f'md5|{fname.replace(".", "_")}', md5(content.encode("utf-8")).hexdigest(), ) self.put_object_from_filelike(StringIO(content), fname) diff --git a/aiida_lammps/data/trajectory.py b/aiida_lammps/data/trajectory.py index 6b8d562..887b7f8 100644 --- a/aiida_lammps/data/trajectory.py +++ b/aiida_lammps/data/trajectory.py @@ -1,8 +1,17 @@ +""" +Data structure for storing LAMMPS trajectories. + +The idea is that each of the steps of the simulation are stored as ZIP files +which can then be easily accessed by the user. +""" +# pylint: disable=too-many-ancestors import io +import pathlib import tempfile from zipfile import ZIP_DEFLATED, ZipFile -from aiida.orm import Data +from aiida import orm +from aiida.common.exceptions import ValidationError from aiida_lammps.common.parse_trajectory import ( create_structure, @@ -11,7 +20,7 @@ ) -class LammpsTrajectory(Data): +class LammpsTrajectory(orm.Data): """Store a lammps trajectory file. Each trajectory step is stored as a separate file, within a compressed zip folder. @@ -20,50 +29,50 @@ class LammpsTrajectory(Data): """ _zip_prefix = "step-" - _traj_filename = "trajectory.zip" + _trajectory_filename = "trajectory.zip" _timestep_filename = "timesteps.txt" _compression_method = ZIP_DEFLATED def __init__(self, fileobj=None, aliases=None, **kwargs): """Store a lammps trajectory file. - Parameters - ---------- - fileobj : str or file-like - the file or path to the file - aliases : dict[str, list] or None - mapping of variable names to one or more lammps variables, - e.g. {"position": ["x", "y", "z"]} - + :param fileobj: the file or path to the file, defaults to None + :type fileobj: str, optional + :param aliases: mapping of variable names to one or more lammps variables, + e.g. {"position": ["x", "y", "z"]}, defaults to None + :type aliases: dict[str, list], optional """ - super(LammpsTrajectory, self).__init__(**kwargs) + + super().__init__(**kwargs) if fileobj is not None: if isinstance(fileobj, str): with io.open(fileobj) as handle: - self.set_from_fileobj(handle, aliases) + self.set_from_fileobj(handle.readlines(), aliases) else: self.set_from_fileobj(fileobj, aliases) def _validate(self): """Validate that a trajectory has been set, before storing.""" - from aiida.common.exceptions import ValidationError - super(LammpsTrajectory, self)._validate() + super()._validate() if self.get_attribute("number_steps", None) is None: raise ValidationError("trajectory has not yet been set") def set_from_fileobj(self, fileobj, aliases=None): """Store a lammps trajectory file. - Parameters - ---------- - fileobj : file-like - aliases : dict[str, list] or None - mapping of variable names to one or more lammps variables, - e.g. {"position": ["x", "y", "z"]} - + :param fileobj: the file or path to the file + :type fileobj: str + :param aliases: mapping of variable names to one or more lammps variables, + e.g. {"position": ["x", "y", "z"]}, defaults to None + :type aliases: dict[str, list], optional + :raises ValueError: if the aliases are not of the correct type + :raises IOError: if a given step has more atoms than supposed to + :raises IOError: if a given step has incompatible field names + :raises IOError: if the timesteps are not present in the trajectory file """ + time_steps = [] elements = set() field_names = None @@ -76,33 +85,35 @@ def set_from_fileobj(self, fileobj, aliases=None): # Write the zip to a temporary file, and then add it to the node repository with tempfile.NamedTemporaryFile() as temp_handle: - with ZipFile(temp_handle, "w", self._compression_method) as zip_file: - for step_id, traj_step in enumerate(iter_trajectories(fileobj)): + with ZipFile( + temp_handle, + "w", + self._compression_method, + ) as zip_file: + for step_id, trajectory_step in enumerate(iter_trajectories(fileobj)): # extract data to store in attributes - time_steps.append(traj_step.timestep) + time_steps.append(trajectory_step.timestep) if number_atoms is None: - number_atoms = traj_step.natoms - elif traj_step.natoms != number_atoms: + number_atoms = trajectory_step.natoms + elif trajectory_step.natoms != number_atoms: raise IOError( - "step {} contains different number of atoms: {}".format( - step_id, traj_step.natoms - ) + f"step {step_id} contains different number of" + f" atoms: {trajectory_step.natoms}" ) if field_names is None: - field_names = list(traj_step.atom_fields.keys()) - elif field_names != list(traj_step.atom_fields.keys()): + field_names = list(trajectory_step.atom_fields.keys()) + elif field_names != list(trajectory_step.atom_fields.keys()): raise IOError( - "step {} contains different field names: {}".format( - step_id, list(traj_step.atom_fields.keys()) - ) + f"step {step_id} contains different field names:" + f" {list(trajectory_step.atom_fields.keys())}" ) - if "element" in traj_step.atom_fields: - elements.update(traj_step.atom_fields["element"]) + if "element" in trajectory_step.atom_fields: + elements.update(trajectory_step.atom_fields["element"]) # save content - content = "\n".join(traj_step.lines) - zip_name = "{}{}".format(self._zip_prefix, step_id) + content = "\n".join(trajectory_step.lines) + zip_name = f"{self._zip_prefix}{step_id}" zip_file.writestr(zip_name, content) if not time_steps: @@ -113,18 +124,33 @@ def set_from_fileobj(self, fileobj, aliases=None): temp_handle.flush() temp_handle.seek(0) - self.put_object_from_filelike( - temp_handle, self._traj_filename, mode="wb", encoding=None - ) + if isinstance(temp_handle, (str, pathlib.Path)): + is_filelike = False + else: + is_filelike = True + + if is_filelike: + self.put_object_from_filelike( + temp_handle, + self._trajectory_filename, + mode="wb", + encoding=None, + ) + else: + self.put_object_from_filelike( + temp_handle, + self._trajectory_filename, + ) self.put_object_from_filelike( - io.StringIO(" ".join([str(t) for t in time_steps])), self._timestep_filename + io.StringIO(" ".join([str(entry) for entry in time_steps])), + self._timestep_filename, ) self.set_attribute("number_steps", len(time_steps)) self.set_attribute("number_atoms", number_atoms) self.set_attribute("field_names", list(sorted(field_names))) - self.set_attribute("traj_filename", self._traj_filename) + self.set_attribute("trajectory_filename", self._trajectory_filename) self.set_attribute("timestep_filename", self._timestep_filename) self.set_attribute("zip_prefix", self._zip_prefix) self.set_attribute("compression_method", self._compression_method) @@ -133,33 +159,63 @@ def set_from_fileobj(self, fileobj, aliases=None): @property def number_steps(self): + """Get the number of steps stored in the data. + + :return: number of steps stored in the data + :rtype: int + """ return self.get_attribute("number_steps") @property def time_steps(self): + """Get the simulation time steps stored in the data. + + :return: time steps stored in the data. + :rtype: list + """ with self.open(self.get_attribute("timestep_filename"), "r") as handle: output = [int(i) for i in handle.readline().split()] return output @property def number_atoms(self): + """Get the number of atoms present in the simulation box. + + :return: number of atoms in the simulation box + :rtype: int + """ return self.get_attribute("number_atoms") @property def field_names(self): + """Get the name of the fields as written to file. + + :return: list of field names as written to file. + :rtype: list + """ return self.get_attribute("field_names") @property def aliases(self): + """Get the mapping of one or more lammps variables. + + :return: mapping of one or more lammps variables. + :rtype: list + """ return self.get_attribute("aliases") def get_step_string(self, step_idx): """Return the content string, for a specific trajectory step.""" step_idx = list(range(self.number_steps))[step_idx] - zip_name = "{}{}".format(self.get_attribute("zip_prefix"), step_idx) - with self.open(self.get_attribute("traj_filename"), mode="rb") as handle: + zip_name = f'{self.get_attribute("zip_prefix")}{step_idx}' + with self.open( + self.get_attribute("trajectory_filename"), + mode="rb", + ) as handle: with ZipFile( - handle, "r", self.get_attribute("compression_method") + handle, + "r", + self.get_attribute("compression_method"), ) as zip_file: with zip_file.open(zip_name, "r") as step_file: content = step_file.read() @@ -177,40 +233,45 @@ def iter_step_strings(self, steps=None): elif isinstance(steps, int): steps = range(0, self.number_steps, steps) - with self.open(self.get_attribute("traj_filename"), mode="rb") as handle: + with self.open( + self.get_attribute("trajectory_filename"), + mode="rb", + ) as handle: with ZipFile( - handle, "r", self.get_attribute("compression_method") + handle, + "r", + self.get_attribute("compression_method"), ) as zip_file: for step_idx in steps: - zip_name = "{}{}".format(self.get_attribute("zip_prefix"), step_idx) + zip_name = f'{self.get_attribute("zip_prefix")}{step_idx}' with zip_file.open(zip_name) as step_file: content = step_file.read() yield content def get_step_structure( self, - step_idx, - symbol_field="element", - position_fields=("x", "y", "z"), - original_structure=None, - ): + step_idx: int, + symbol_field: str = "element", + position_fields: tuple = ("x", "y", "z"), + original_structure: orm.StructureData = None, + ) -> orm.StructureData: """Return a StructureData object, for a specific trajectory step. - Parameters - ---------- - step_idx : int - symbol_field : str - the variable field denoting the symbol for each atom - position_fields : tuple, optional - the variable fields denoting the x, y, z position for each atom - original_structure : aiida.orm.StructureData or None - a structure that will be used to define kinds for each atom - - Returns - ------- - aiida.orm.StructureData - + :param step_idx: trajectory step to be looked at + :type step_idx: int + :param symbol_field: the variable field denoting the symbol + for each atom, defaults to 'element' + :type symbol_field: str, optional + :param position_fields: tuple, the variable fields denoting + the x, y, z position for each atom, defaults to ('x', 'y', 'z') + :type position_fields: tuple, optional + :param original_structure: a structure that will be used to + define kinds for each atom, defaults to None + :type original_structure: orm.StructureData, optional + :return: structure of the simulation at the given time step + :rtype: orm.StructureData """ + data = self.get_step_data(step_idx) return create_structure( data, @@ -221,6 +282,7 @@ def get_step_structure( def write_as_lammps(self, handle, steps=None): """Write out the lammps trajectory to file. + :param handle: a file handle, opened in "wb" mode :param steps: a list of steps to write (default to all) """ diff --git a/aiida_lammps/parsers/dynaphopy.py b/aiida_lammps/parsers/dynaphopy.py deleted file mode 100644 index 798aafa..0000000 --- a/aiida_lammps/parsers/dynaphopy.py +++ /dev/null @@ -1,104 +0,0 @@ -# Not working with Aiida 1.0 - -from aiida.orm.data.parameter import ParameterData -from aiida.parsers.parser import Parser -from aiida_phonopy.common.raw_parsers import parse_FORCE_CONSTANTS - -from aiida_lammps.common.raw_parsers import ( - parse_dynaphopy_output, - parse_quasiparticle_data, -) - - -class DynaphopyParser(Parser): - """ - Simple Parser for LAMMPS. - """ - - def __init__(self, calc): - """ - Initialize the instance of LammpsParser - """ - super(DynaphopyParser, self).__init__(calc) - - def parse_with_retrieved(self, retrieved): - """ - Parses the datafolder, stores results. - """ - - # suppose at the start that the job is successful - successful = True - - # select the folder object - # Check that the retrieved folder is there - try: - out_folder = retrieved[self._calc._get_linkname_retrieved()] - except KeyError: - self.logger.error("No retrieved folder found") - return False, () - - # check what is inside the folder - # list_of_files = out_folder.get_folder_list() - - # OUTPUT file should exist - # if not self._calc._OUTPUT_FILE_NAME in list_of_files: - # successful = False - # self.logger.error("Output file not found") - # return successful, () - - # Get file and do the parsing - outfile = out_folder.get_abs_path(self._calc._OUTPUT_FILE_NAME) - force_constants_file = out_folder.get_abs_path( - self._calc._OUTPUT_FORCE_CONSTANTS - ) - qp_file = out_folder.get_abs_path(self._calc._OUTPUT_QUASIPARTICLES) - - try: - thermal_properties = parse_dynaphopy_output(outfile) - quasiparticle_data = parse_quasiparticle_data(qp_file) - except ValueError: - pass - - try: - force_constants = parse_FORCE_CONSTANTS(force_constants_file) - except Exception: - pass - - # look at warnings - warnings = [] - with open(out_folder.get_abs_path(self._calc._SCHED_ERROR_FILE)) as f: - errors = f.read() - if errors: - warnings = [errors] - - # ====================== prepare the output node ====================== - - # save the outputs - new_nodes_list = [] - - # save phonon data into node - try: - new_nodes_list.append( - ("quasiparticle_data", ParameterData(dict=quasiparticle_data)) - ) - except KeyError: # keys not - pass - - try: - new_nodes_list.append( - ("thermal_properties", ParameterData(dict=thermal_properties)) - ) - except KeyError: # keys not - pass - - try: - new_nodes_list.append(("force_constants", force_constants)) - except KeyError: # keys not - pass - - # add the dictionary with warnings - new_nodes_list.append( - (self.get_linkname_outparams(), ParameterData(dict={"warnings": warnings})) - ) - - return successful, new_nodes_list diff --git a/aiida_lammps/parsers/lammps/base.py b/aiida_lammps/parsers/lammps/base.py index 92e409a..b20f930 100644 --- a/aiida_lammps/parsers/lammps/base.py +++ b/aiida_lammps/parsers/lammps/base.py @@ -1,3 +1,5 @@ +"""Abstract Base Parser for LAMMPS, supplying common methods. +""" from collections import namedtuple from fnmatch import fnmatch import os @@ -19,10 +21,17 @@ class LAMMPSBaseParser(Parser): def __init__(self, node): """Initialize the parser.""" + # pylint: disable=useless-super-delegation super(LAMMPSBaseParser, self).__init__(node) - def get_parsing_resources(self, kwargs, traj_in_temp=False, sys_in_temp=True): + def get_parsing_resources( + self, + kwargs, + traj_in_temp=False, + sys_in_temp=True, + ): """Check that all resources, required for parsing, are present.""" + # pylint: disable=too-many-branches # Check for retrieved folder try: out_folder = self.retrieved @@ -101,8 +110,11 @@ def parse_log_file(self, compute_stress=False): output_filename = self.node.get_option("output_filename") output_txt = self.retrieved.get_object_content(output_filename) try: - output_data = read_log_file(output_txt, compute_stress=compute_stress) - except Exception: + output_data = read_log_file( + output_txt, + compute_stress=compute_stress, + ) + except Exception: # pylint: disable=broad-except traceback.print_exc() return None, self.exit_codes.ERROR_LOG_PARSING return output_data, None diff --git a/aiida_lammps/parsers/lammps/force.py b/aiida_lammps/parsers/lammps/force.py index d7443f6..725b22d 100644 --- a/aiida_lammps/parsers/lammps/force.py +++ b/aiida_lammps/parsers/lammps/force.py @@ -1,7 +1,7 @@ +"""Parser for LAMMPS single point energy calculation.""" from aiida.orm import ArrayData, Dict import numpy as np -from aiida_lammps.common.parse_trajectory import TRAJ_BLOCK # noqa: F401 from aiida_lammps.common.parse_trajectory import iter_trajectories from aiida_lammps.common.raw_parsers import get_units_dict from aiida_lammps.parsers.lammps.base import LAMMPSBaseParser @@ -12,6 +12,7 @@ class ForceParser(LAMMPSBaseParser): def __init__(self, node): """Initialize the instance of Force Lammps Parser.""" + # pylint: disable=useless-super-delegation super(ForceParser, self).__init__(node) def parse(self, **kwargs): @@ -60,8 +61,19 @@ def parse(self, **kwargs): if not log_data.get("found_end", False): return self.exit_codes.ERROR_RUN_INCOMPLETE - - def parse_traj_file(self, trajectory_filename): + return None + + def parse_traj_file(self, trajectory_filename: str) -> ArrayData: + """Parse the trajectory file. + + :param trajectory_filename: trajectory file for the single point calculation + :type trajectory_filename: str + :raises IOError: if the file is empty + :raises IOError: if the file has multiple steps instead of only one + :raises IOError: if a required field is not found + :return: array with the forces and charges (if present) for the calculation + :rtype: orm.ArrayData + """ with self.retrieved.open(trajectory_filename, "r") as handle: traj_steps = list(iter_trajectories(handle)) if not traj_steps: @@ -69,13 +81,11 @@ def parse_traj_file(self, trajectory_filename): if len(traj_steps) > 1: raise IOError("trajectory file has multiple steps (expecting only one)") - traj_step = traj_steps[0] # type: TRAJ_BLOCK + traj_step = traj_steps[0] for field in ["fx", "fy", "fz"]: if field not in traj_step.atom_fields: - raise IOError( - "trajectory file does not contain fields {}".format(field) - ) + raise IOError(f"trajectory file does not contain fields {field}") array_data = ArrayData() diff --git a/aiida_lammps/parsers/lammps/lammps_parser.py b/aiida_lammps/parsers/lammps/lammps_parser.py new file mode 100644 index 0000000..7b0faf2 --- /dev/null +++ b/aiida_lammps/parsers/lammps/lammps_parser.py @@ -0,0 +1,104 @@ +""" +Base parser for LAMMPS calculations. + +It takes care of parsing the log.lammps file, the trajectory file and the +yaml file with the final value of the variables printed in the ``thermo_style``. +""" +from aiida import orm +from aiida.common import exceptions +from aiida.parsers.parser import Parser +import numpy as np + +from aiida_lammps.common.raw_parsers import parse_final_data, parse_logfile +from aiida_lammps.data.trajectory import LammpsTrajectory + + +class LAMMPSBaseParser(Parser): + """ + Base parser for LAMMPS calculations. + + It takes care of parsing the log.lammps file, the trajectory file and the + yaml file with the final value of the variables printed in the + ``thermo_style``. + """ + + def __init__(self, node): + """Initialize the parser""" + # pylint: disable=useless-super-delegation + super(LAMMPSBaseParser, self).__init__(node) + + def parse(self, **kwargs): + """ + Parse the files produced by lammps. + + It takes care of parsing the log.lammps file, the trajectory file and the + yaml file with the final value of the variables printed in the + ``thermo_style``. + """ + # pylint: disable=too-many-return-statements, too-many-locals + + try: + out_folder = self.retrieved + except exceptions.NotExistent: + return self.exit_codes.ERROR_NO_RETRIEVED_FOLDER + + list_of_files = out_folder.list_object_names() + + # check log file + if self.node.get_option("logfile_filename") not in list_of_files: + return self.exit_codes.ERROR_LOG_FILE_MISSING + filename = self.node.get_option("logfile_filename") + parsed_data = parse_logfile( + file_contents=self.node.outputs.retrieved.get_object_content(filename) + ) + if parsed_data is None: + return self.exit_codes.ERROR_PARSING_LOGFILE + global_data = parsed_data["global"] + arrays = parsed_data["time_dependent"] + + # check final variable file + if self.node.get_option("variables_filename") not in list_of_files: + return self.exit_codes.ERROR_FINAL_VARIABLE_FILE_MISSING + + filename = self.node.get_option("variables_filename") + final_variables = parse_final_data( + file_contents=self.node.outputs.retrieved.get_object_content(filename) + ) + if final_variables is None: + return self.exit_codes.ERROR_PARSING_FINAL_VARIABLES + + results = orm.Dict(dict={**final_variables, "compute_variables": global_data}) + + # Expose the results from the log.lammps outputs + self.out("results", results) + + # Get the time-dependent outputs exposed as an ArrayData + + time_dependent_computes = orm.ArrayData() + + for key, value in arrays.items(): + _data = [val if val is not None else np.nan for val in value] + time_dependent_computes.set_array(key, np.array(_data)) + + self.out("time_dependent_computes", time_dependent_computes) + + # check trajectory file + if self.node.get_option("trajectory_filename") not in list_of_files: + return self.exit_codes.ERROR_TRAJECTORY_FILE_MISSING + # Gather the lammps trajectory data + filename = self.node.get_option("trajectory_filename") + with self.node.outputs.retrieved.open(filename) as handle: + lammps_trajectory = LammpsTrajectory(handle) + self.out("trajectories", lammps_trajectory) + + self.out("structure", lammps_trajectory.get_step_structure(-1)) + + # check stdout + if self.node.get_option("scheduler_stdout") not in list_of_files: + return self.exit_codes.ERROR_STDOUT_FILE_MISSING + + # check stderr + if self.node.get_option("scheduler_stderr") not in list_of_files: + return self.exit_codes.ERROR_STDERR_FILE_MISSING + + return None diff --git a/aiida_lammps/parsers/lammps/md.py b/aiida_lammps/parsers/lammps/md.py index b4f3653..d09ec9d 100644 --- a/aiida_lammps/parsers/lammps/md.py +++ b/aiida_lammps/parsers/lammps/md.py @@ -1,3 +1,4 @@ +"""Parser for LAMMPS MD calculations.""" import traceback from aiida.orm import ArrayData, Dict @@ -13,10 +14,12 @@ class MdParser(LAMMPSBaseParser): def __init__(self, node): """Initialize the instance of Lammps MD Parser.""" + # pylint: disable=useless-super-delegation super(MdParser, self).__init__(node) def parse(self, **kwargs): """Parse the retrieved folder and store results.""" + # pylint: disable=too-many-locals, too-many-branches, too-many-return-statements # retrieve resources resources = self.get_parsing_resources(kwargs, traj_in_temp=True) if resources.exit_code is not None: @@ -34,7 +37,7 @@ def parse(self, **kwargs): try: trajectory_data = LammpsTrajectory(resources.traj_paths[0]) self.out("trajectory_data", trajectory_data) - except Exception as err: + except Exception as err: # pylint: disable=broad-except traceback.print_exc() self.logger.error(str(err)) traj_error = self.exit_codes.ERROR_TRAJ_PARSING @@ -72,7 +75,7 @@ def parse(self, **kwargs): np.loadtxt(resources.sys_paths[0], skiprows=1, unpack=True, ndmin=2) ): sys_data.set_array(names[i], col) - except Exception: + except Exception: # pylint: disable=broad-except traceback.print_exc() sys_data_error = self.exit_codes.ERROR_INFO_PARSING sys_data.set_attribute("units_style", output_data.get("units_style", None)) @@ -89,3 +92,4 @@ def parse(self, **kwargs): if not log_data.get("found_end", False): return self.exit_codes.ERROR_RUN_INCOMPLETE + return None diff --git a/aiida_lammps/parsers/lammps/md_multi.py b/aiida_lammps/parsers/lammps/md_multi.py index de2206b..ebc8c33 100644 --- a/aiida_lammps/parsers/lammps/md_multi.py +++ b/aiida_lammps/parsers/lammps/md_multi.py @@ -1,3 +1,4 @@ +"""Parser for LAMMPS MDMulti calculations.""" import io import os import re @@ -16,10 +17,12 @@ class MdMultiParser(LAMMPSBaseParser): def __init__(self, node): """Initialize the instance of Lammps MD Parser.""" + # pylint: disable=useless-super-delegation super(MdMultiParser, self).__init__(node) def parse(self, **kwargs): """Parse the retrieved folder and store results.""" + # pylint: disable= too-many-locals, too-many-branches, too-many-statements, too-many-return-statements # retrieve resources resources = self.get_parsing_resources(kwargs, traj_in_temp=True) if resources.exit_code is not None: @@ -42,7 +45,7 @@ def parse(self, **kwargs): for traj_path in resources.traj_paths } self.out("trajectory", trajectories) - except Exception as err: + except Exception as err: # pylint: disable=broad-except traceback.print_exc() self.logger.error(str(err)) traj_error = self.exit_codes.ERROR_TRAJ_PARSING @@ -87,7 +90,7 @@ def parse(self, **kwargs): ): sys_data.set_array(names[i], col) arrays[stage_name] = sys_data - except Exception: + except Exception: # pylint: disable=broad-except traceback.print_exc() sys_data_error = self.exit_codes.ERROR_INFO_PARSING if arrays: @@ -120,3 +123,4 @@ def parse(self, **kwargs): if not log_data.get("found_end", False): return self.exit_codes.ERROR_RUN_INCOMPLETE + return None diff --git a/aiida_lammps/parsers/lammps/optimize.py b/aiida_lammps/parsers/lammps/optimize.py index 7c99d8f..24397a8 100644 --- a/aiida_lammps/parsers/lammps/optimize.py +++ b/aiida_lammps/parsers/lammps/optimize.py @@ -1,3 +1,8 @@ +"""[summary] + +:return: [description] +:rtype: [type] +""" import traceback from aiida.orm import Dict @@ -12,6 +17,7 @@ class OptimizeParser(LAMMPSBaseParser): def __init__(self, node): """Initialize the instance of Optimize Lammps Parser.""" + # pylint: disable=useless-super-delegation super(OptimizeParser, self).__init__(node) def parse(self, **kwargs): @@ -32,7 +38,7 @@ def parse(self, **kwargs): trajectory_data = LammpsTrajectory( resources.traj_paths[0], aliases={ - "stresses": ["c_stpa[{}]".format(i + 1) for i in range(6)], + "stresses": [f"c_stpa[{i+1}]" for i in range(6)], "forces": ["fx", "fy", "fz"], }, ) @@ -43,7 +49,7 @@ def parse(self, **kwargs): -1, original_structure=self.node.inputs.structure ), ) - except Exception as err: + except Exception as err: # pylint: disable=broad-except traceback.print_exc() self.logger.error(str(err)) traj_error = self.exit_codes.ERROR_TRAJ_PARSING @@ -73,3 +79,4 @@ def parse(self, **kwargs): if not log_data.get("found_end", False): return self.exit_codes.ERROR_RUN_INCOMPLETE + return None diff --git a/aiida_lammps/tests/test_generate_structure.py b/aiida_lammps/tests/test_generate_structure.py deleted file mode 100644 index ac56978..0000000 --- a/aiida_lammps/tests/test_generate_structure.py +++ /dev/null @@ -1,12 +0,0 @@ -import pytest - -from aiida_lammps.common.generate_structure import generate_lammps_structure - - -@pytest.mark.parametrize( - "structure", ["Fe", "pyrite", "fes_cubic-zincblende", "greigite"] -) -def test_generate(db_test_app, get_structure_data, structure, file_regression): - structure = get_structure_data(structure) - text, transform = generate_lammps_structure(structure, round_dp=8) - file_regression.check(text) diff --git a/aiida_lammps/tests/test_potential_data.py b/aiida_lammps/tests/test_potential_data.py deleted file mode 100644 index a6d6fb4..0000000 --- a/aiida_lammps/tests/test_potential_data.py +++ /dev/null @@ -1,40 +0,0 @@ -import pytest - -from aiida_lammps.data.potential import EmpiricalPotential - - -def test_list_potentials(): - assert set(EmpiricalPotential.list_types()).issuperset( - ["eam", "lennard_jones", "reaxff", "tersoff"] - ) - - -def test_load_type(): - EmpiricalPotential.load_type("eam") - - -@pytest.mark.parametrize( - "potential_type", ["lennard-jones", "tersoff", "eam", "reaxff"] -) -def test_init(db_test_app, get_potential_data, potential_type, data_regression): - potential = get_potential_data(potential_type) - node = EmpiricalPotential(type=potential.type, data=potential.data) - data_regression.check(node.attributes) - - -@pytest.mark.parametrize("potential_type", ["tersoff"]) -def test_potential_files( - db_test_app, get_potential_data, potential_type, file_regression -): - potential = get_potential_data(potential_type) - node = EmpiricalPotential(type=potential.type, data=potential.data) - file_regression.check(node.get_object_content("potential.pot", "r")) - - -@pytest.mark.parametrize( - "potential_type", ["lennard-jones", "tersoff", "eam", "reaxff"] -) -def test_input_lines(db_test_app, get_potential_data, potential_type, file_regression): - potential = get_potential_data(potential_type) - node = EmpiricalPotential(type=potential.type, data=potential.data) - file_regression.check(node.get_input_lines()) diff --git a/aiida_lammps/utils.py b/aiida_lammps/utils.py index 549c0bf..c750fbf 100644 --- a/aiida_lammps/utils.py +++ b/aiida_lammps/utils.py @@ -1,16 +1,16 @@ +"""General utility functions for aiida-lammps""" +from aiida import __version__ as aiida_version_ +from packaging import version + + def aiida_version(): """get the version of aiida in use :returns: packaging.version.Version """ - from aiida import __version__ as aiida_version_ - from packaging import version - return version.parse(aiida_version_) def cmp_version(string): """convert a version string to a packaging.version.Version""" - from packaging import version - return version.parse(string) diff --git a/aiida_lammps/validation/schemas/lammps_schema.json b/aiida_lammps/validation/schemas/lammps_schema.json new file mode 100644 index 0000000..48548ad --- /dev/null +++ b/aiida_lammps/validation/schemas/lammps_schema.json @@ -0,0 +1,1031 @@ +{ + "id": "#root", + "title": "LAMMPS AiiDA Run Parameters", + "description": "AiiDA dictionary with the structure that will be transformed into a LAMMPS input", + "type": "object", + "propertyNames": { + "enum": [ + "control", + "potential", + "structure", + "compute", + "minimize", + "md", + "fix", + "thermo", + "dump" + ] + }, + "control": { + "type": "object", + "properties": { + "units": { + "type": "string", + "propertyNames": { + "enum": [ + "si", + "metal", + "lj", + "real", + "cgs", + "electron", + "micro", + "nano" + ] + } + }, + "newton": { + "type": "string", + "propertyNames": { + "enum": ["on", "off"] + } + }, + "processors": { + "type": "string" + }, + "timestep": { + "type": "number" + } + } + }, + "potential": { + "type": "object", + "properties": { + "potential_style_options": { + "type": "array" + }, + "neighbor": { + "type": "array" + }, + "neighbor_modify": { + "type": "array" + } + } + }, + "structure": { + "type": "object", + "properties": { + "atom_style": { + "type": "string", + "propertyNames": { + "enum": [ + "angle", + "atomic", + "body", + "bond", + "charge", + "dipole", + "dpd", + "edpd", + "electron", + "ellipsoid", + "full", + "line", + "mdpd", + "molecular", + "oxdna", + "peri", + "smd", + "sph", + "sphere", + "spin", + "tdpd", + "tri", + "template", + "hybrid" + ] + } + }, + "box_tilt": { + "type": "string", + "propertyNames": { + "enum": ["small", "large"] + } + } + } + }, + "properties": { + "compute": { + "$ref": "#/definitions/computes" + }, + "md": { + "type": "object", + "required": ["integration"], + "properties": { + "run_style": { + "type": "string", + "enum": ["verlet", "verlet/split", "respa"] + }, + "rspa_options": { + "type": "array" + }, + "max_number_steps": { + "type": "integer" + }, + "velocity": { + "type": "array", + "items": { + "type": "object", + "properties": { + "create": { + "type": "object", + "properties": { + "temp": { + "type":"number" + }, + "seed": { + "type": "integer" + } + }, + "required": ["temp"] + }, + "set": { + "type": "object", + "properties": { + "vx": { + "type": "number" + }, + "vy": { + "type": "number" + }, + "vz": { + "type": "number" + } + } + }, + "scale": { + "type": "number" + }, + "ramp": { + "type": "object", + "properties": { + "vdim": { + "type": "string", + "enum": ["vx", "vy", "vz"] + }, + "vlo": { + "type": "number" + }, + "vhi": { + "type": "number" + }, + "dim": { + "type": "string", + "enum": ["x", "y", "z"] + }, + "clo": { + "type": "number" + }, + "chi": { + "type": "number" + } + } + }, + "zero": { + "type": "string", + "enum": ["linear", "angular"] + }, + "dist": {"type": "string", "enum": ["uniform", "gaussian"]}, + "sum": {"type": "string", "enum": ["yes", "no"]}, + "mom": {"type": "string", "enum": ["yes", "no"]}, + "rot": {"type": "string", "enum": ["yes", "no"]}, + "temp": {"type": "string"}, + "bias": {"type": "string", "enum": ["yes", "no"]}, + "loop": {"type": "string", "enum": ["all", "local", "geom"]}, + "rigid": {"type": "string"}, + "units": {"type": "string", "enum": ["box", "lattice"]}, + "group": { + "type": "string" + } + }, + "oneOf": [ + { + "required": [ + "create" + ], + "not": { + "required": [ + "set", "scale", "ramp", "zero" + ] + } + }, + { + "required": [ + "set" + ], + "not": { + "required": [ + "create", "scale", "ramp", "zero" + ] + } + }, + { + "required": [ + "scale" + ], + "not": { + "required": [ + "create", "set", "ramp", "zero" + ] + } + }, + { + "required": [ + "ramp" + ], + "not": { + "required": [ + "create", "scale", "set", "zero" + ] + } + }, + { + "required": [ + "zero" + ], + "not": { + "required": [ + "create", "scale", "ramp", "set" + ] + } + } + ] + } + }, + "integration": { + "type": "object", + "properties": { + "style": { + "type": "string", + "enum": [ + "nph", + "nph/asphere", + "nph/body", + "nph/eff", + "nph/sphere", + "nphug", + "npt", + "npt/asphere", + "npt/body", + "npt/cauchy", + "npt/eff", + "npt/sphere", + "npt/uef", + "nve", + "nve/asphere", + "nve/ashphere/noforce", + "nve/awpmd", + "nve/body", + "nve/dot", + "nve/dotc/langevin", + "nve/eff", + "nve/limit", + "nve/line", + "nve/manifold/rattle", + "nve/noforce", + "nve/sphere", + "nve/spin", + "nve/tri", + "nvk", + "nvt", + "nvt/asphere", + "nvt/body", + "nvt/eff", + "nvt/manifold/rattle", + "nvt/sllod", + "nvt/sllod/eff", + "nvt/sphere", + "nvt/uef" + ] + }, + "constraints": { + "type": "object", + "properties": { + "temp": { + "$ref" : "#/definitions/int_constraint" + }, + "iso": { + "$ref" : "#/definitions/int_constraint" + }, + "tri": { + "$ref" : "#/definitions/int_constraint" + }, + "aniso": { + "$ref" : "#/definitions/int_constraint" + }, + "x": { + "$ref" : "#/definitions/int_constraint" + }, + "y": { + "$ref" : "#/definitions/int_constraint" + }, + "z": { + "$ref" : "#/definitions/int_constraint" + }, + "xy": { + "$ref" : "#/definitions/int_constraint" + }, + "xz": { + "$ref" : "#/definitions/int_constraint" + }, + "yz": { + "$ref" : "#/definitions/int_constraint" + }, + "couple": { + "type": "string", + "enum": ["none", "xyz", "xy", "yz", "xz"] + }, + "tchain": { + "type": "integer" + }, + "pchain": { + "type": "integer" + }, + "mtk": { + "type": "string", + "enum": ["yes", "no"] + }, + "tloop": { + "type": "integer" + }, + "ploop": { + "type": "integer" + }, + "nreset": { + "type": "integer" + }, + "drag": { + "type": "number" + }, + "ptemp": { + "type": "number" + }, + "dilate": { + "type": "string" + }, + "scalexy": { + "type": "string", + "enum": ["yes", "no"] + }, + "scalexz": { + "type": "string", + "enum": ["yes", "no"] + }, + "scaleyz": { + "type": "string", + "enum": ["yes", "no"] + }, + "flip": { + "type": "string", + "enum": ["yes", "no"] + }, + "fixedpoint": { + "type": "string", + "enum": ["x", "y", "z"] + }, + "update": { + "type": "string", + "enum": ["dipole", "dipole/dlm"] + }, + "ext": { + "type": "string", + "enum": ["x", "y", "z", "xy", "yz", "xz"] + }, + "erate": { + "type": "array", + "minItems": 2, + "maxItems": 2, + "items": [ + { + "description" : "strain rates in the x direction", + "type": "number" + }, + { + "description": "strain rates in the y direction", + "type": "number" + } + ] + }, + "seed": { + "type": "integer" + }, + "angmom": { + "type": "integer" + }, + "xmax": { + "type": "number" + } + } + } + }, + "required": ["style", "constraints"] + } + } + }, + "minimize": { + "type": "object", + "properties": { + "style": { + "type": "string" + }, + "energy_tolerance": { + "type": "number" + }, + "force_tolerance": { + "type": "number" + }, + "max_iterations": { + "type": "integer" + }, + "max_evaluations": { + "type": "integer" + } + } + }, + "dump": { + "type": "object", + "properties": { + "dump_rate": { + "type": "integer" + } + } + }, + "thermo": { + "type": "object", + "properties": { + "printing_rate":{ + "type": "integer" + }, + "thermo_printing":{ + "propertyNames":{ + "enum":[ + "step", + "elapsed", + "elaplong", + "dt", + "time", + "cpu", + "tpcpu", + "spcpu", + "cpuremain", + "part", + "timeremain", + "atoms", + "temp", + "press", + "pe", + "ke", + "etotal", + "evdwl", + "ecoul", + "epair", + "ebond", + "eangle", + "edihed", + "eimp", + "emol", + "elong", + "etail", + "enthalpy", + "ecouple", + "econserve", + "vol", + "density", + "lx", + "ly", + "lz", + "xlo", + "xhi", + "ylo", + "yhi", + "zlo", + "zhi", + "xy", + "xz", + "yz", + "xlat", + "ylat", + "zlat", + "bonds", + "angles", + "dihedrals", + "impropers", + "pxx", + "pyy", + "pzz", + "pxy", + "pxz", + "pyz", + "fmax", + "fnorm", + "nbuild", + "ndanger", + "cella", + "cellb", + "cellc", + "cellalpha", + "cellbeta", + "cellgamma" + ], + "patternProperties": { + "^": { + "type": "boolean" + } + } + } + } + } + } + }, + "oneOf": [ + { + "required": [ + "md" + ], + "not": { + "required": [ + "minimize" + ] + } + }, + { + "required": [ + "minimize" + ], + "not": { + "required": [ + "md" + ] + } + } + ], + "if": { + "required": [ + "minimize" + ] + }, + "then": { + "properties": { + "fix": { + "$ref": "#/definitions/fixes_minimize" + } + } + }, + "else": { + "properties": { + "fix": { + "$ref": "#/definitions/fixes" + } + } + }, + "definitions": { + "computes": { + "id": "#compute", + "description": "Dictionary containing the different computation that will be performed in a group of atoms. From https://docs.lammps.org/compute.html", + "type": "object", + "propertyNames": { + "enum": [ + "ackland/atom", + "adf", + "aggregate/atom", + "angle", + "angle/local", + "angmom/chunk", + "basal/atom", + "body/local", + "bond", + "bond/local", + "centro/atom", + "centroid/stress/atom", + "chunk/atom", + "chunk/spread/atom", + "cluster/atom", + "cna/atom", + "cnp/atom", + "com", + "com/chunk", + "contact/atom", + "coord/atom", + "damage/atom", + "dihedral", + "dihedral/local", + "dilatation/atom", + "dipole", + "dipole/chunk", + "displace/atom", + "dpd", + "dpd/atom", + "edpd/temp/atom", + "efield/atom", + "entropy/atom", + "erotate/asphere", + "erotate/rigid", + "erotate/sphere", + "erotate/sphere/atom", + "event/displace", + "fabric", + "fep", + "force/tally", + "fragment/atom", + "global/atom", + "group/group", + "gyration", + "gyration/chunk", + "gyration/shape", + "gyration/shape/chunk", + "heat/flux", + "heat/flux/tally", + "heat/flux/virial/tally", + "hexorder/atom", + "hma", + "improper", + "improper/local", + "inertia/chunk", + "ke", + "ke/atom", + "ke/atom/eff", + "ke/eff", + "ke/rigid", + "mliap", + "momentum", + "msd", + "msd/chunk", + "msd/nongauss", + "omega/chunk", + "orientorder/atom", + "pair", + "pair/local", + "pe", + "pe/atom", + "mesont", + "pe/mol/tally", + "pe/tally", + "plasticity/atom", + "pressure", + "pressure/cylinder", + "pressure/uef", + "property/atom", + "property/chunk", + "property/local", + "ptm/atom", + "rdf", + "reduce", + "reduce/chunk", + "reduce/region", + "rigid/local", + "saed", + "slice", + "smd/contact/radius", + "smd/damage", + "smd/hourglass/error", + "smd/internal/energy", + "smd/plastic/strain", + "smd/plastic/strain/rate", + "smd/rho", + "smd/tlsph/defgrad", + "smd/tlsph/dt", + "smd/tlsph/num/neighs", + "smd/tlsph/shape", + "smd/tlsph/strain", + "smd/tlsph/strain/rate", + "smd/tlsph/stress", + "smd/triangle/vertices", + "smd/ulsph/effm", + "smd/ulsph/num/neighs", + "smd/ulsph/strain", + "smd/ulsph/strain/rate", + "smd/ulsph/stress", + "smd/vol", + "snap", + "sna/atom", + "snad/atom", + "snav/atom", + "sph/e/atom", + "sph/rho/atom", + "sph/t/atom", + "spin", + "stress/atom", + "stress/mop", + "stress/mop/profile", + "stress/tally", + "tdpd/cc/atom", + "temp", + "temp/asphere", + "temp/body", + "temp/chunk", + "temp/com", + "temp/cs", + "temp/deform", + "temp/deform/eff", + "temp/drude", + "temp/eff", + "temp/partial", + "temp/profile", + "temp/ramp", + "temp/region", + "temp/region/eff", + "temp/rotate", + "temp/sphere", + "temp/uef", + "ti", + "torque/chunk", + "vacf", + "vcm/chunk", + "viscosity/cos", + "voronoi/atom", + "xrd" + ] + }, + "patternProperties": { + "^": { + "$ref": "#/definitions/children" + } + } + }, + "fixes_minimize": { + "id": "#fix_minimize", + "description": "Dictionary containing the different fixes that will be performed in a group of atoms (only those for the minimization step). A 'fix' is any operation that is applied to the system during timestepping or minimization. From https://docs.lammps.org/minimize.html", + "type": "object", + "propertyNames": { + "enum": [ + "addforce", + "addtorque", + "box/relax", + "efield", + "enforce2d", + "indent", + "lineforce", + "planeforce", + "setforce", + "spring", + "spring/self", + "viscous", + "wall", + "wall/region" + ] + }, + "patternProperties": { + "^": { + "$ref": "#/definitions/children" + } + } + }, + "fixes": { + "id": "#fix", + "description": "Dictionary containing the different fixes that will be performed in a group of atoms. A 'fix' is any operation that is applied to the system during timestepping or minimization. From https://docs.lammps.org/fix.html", + "type": "object", + "propertyNames": { + "enum": [ + "accelerate/cos", + "acks2/reaxff", + "adapt", + "adapt/fep", + "addforce", + "addtorque", + "append/atoms", + "atc", + "atom/swap", + "ave/atom", + "ave/chunk", + "ave/correlate", + "ave/correlate/long", + "ave/histo", + "ave/histo/weight", + "ave/time", + "aveforce", + "balance", + "brownian", + "brownian/asphere", + "brownian/sphere", + "bocs", + "bond/break", + "bond/create", + "bond/create/angle", + "bond/react", + "bond/swap", + "box/relax", + "charge/regulation", + "client/md", + "cmap", + "colvars", + "controller", + "deform", + "deposit", + "dpd/energy", + "drag", + "drude", + "drude/transform/direct", + "drude/transform/inverse", + "dt/reset", + "edpd/source", + "efield", + "ehex", + "electron/stopping", + "electron/stopping/fit", + "enforce2d", + "eos/cv", + "eos/table", + "eos/table/rx", + "evaporate", + "external", + "ffl", + "filter/corotate", + "flow/gauss", + "freeze", + "gcmc", + "gld", + "gle", + "gravity", + "grem", + "halt", + "heat", + "hyper/global", + "hyper/local", + "imd", + "indent", + "ipi", + "langevin", + "langevin/drude", + "langevin/eff", + "langevin/spin", + "latte", + "lb/fluid", + "lb/momentum", + "lb/pc", + "lb/rigid/pc/sphere", + "lb/viscous", + "lineforce", + "manifoldforce", + "mdi/engine", + "meso/move", + "mol/swap", + "momentum", + "momentum/chunk", + "move", + "mscg", + "msst", + "mvv/dpd", + "mvv/edpd", + "mvv/tdpd", + "neb", + "neb/spin", + "nphug", + "numdiff", + "oneway", + "orient/bcc", + "orient/fcc", + "orient/eco", + "pafi", + "pair/tracker", + "phonon", + "pimd", + "planeforce", + "plumed", + "poems", + "polarize/bem/gmres", + "polarize/bem/icc", + "polarize/functional", + "pour", + "precession/spin", + "press/berendsen", + "print", + "propel/self", + "property/atom", + "python/invoke", + "python/move", + "qbmsst", + "qeq/comb", + "qeq/dynamic", + "qeq/fire", + "qeq/point", + "qeq/reaxff", + "qeq/shielded", + "qeq/slater", + "qmmm", + "qtb", + "rattle", + "reaxff/bonds", + "reaxff/species", + "recenter", + "restrain", + "rhok", + "rigid", + "rigid/meso", + "rigid/nph", + "rigid/nph/small", + "rigid/npt", + "rigid/npt/small", + "rigid/nve", + "rigid/nve/small", + "rigid/nvt", + "rigid/nvt/small", + "rigid/small", + "rx", + "saed/vtk", + "setforce", + "setforce/spin", + "shake", + "shardlow", + "smd", + "smd/adjust_dt", + "smd/integrate_tlsph", + "smd/integrate_ulsph", + "smd/move_tri_surf", + "smd/setvel", + "smd/wall_surface", + "sph", + "sph/stationary", + "spring", + "spring/chunk", + "spring/rg", + "spring/self", + "srd", + "store/force", + "store/state", + "tdpd/source", + "temp/berendsen", + "temp/csld", + "temp/csvr", + "temp/rescale", + "temp/rescale/eff", + "tfmc", + "tgnvt/drude", + "tgnpt/drude", + "thermal/conductivity", + "ti/spring", + "tmd", + "ttm", + "ttm/grid", + "ttm/mod", + "tune/kspace", + "vector", + "viscosity", + "viscous", + "wall/body/polygon", + "wall/body/polyhedron", + "wall/colloid", + "wall/ees", + "wall/gran", + "wall/gran/region", + "wall/harmonic", + "wall/lj1043", + "wall/lj126", + "wall/lj93", + "wall/morse", + "wall/piston", + "wall/reflect", + "wall/reflect/stochastic", + "wall/region", + "wall/region/ees", + "wall/srd", + "widom" + ] + }, + "patternProperties": { + "^": { + "$ref": "#/definitions/children" + } + } + }, + "int_constraint": { + "description": "Define an integration constraint, for e.g. temperature, pressure, etc", + "type": "array", + "minItems": 3, + "maxItems": 3, + "items": [ + { + "description": "external value at start of run", + "type": "number" + }, + { + "description": "external value at end of run", + "type": "number" + }, + { + "description": "damping parameter (time units)", + "type": "number", + "minimum": 0 + } + ] + }, + "children": { + "id": "#children", + "description": "schema for the entries related to the compute and fixes", + "type": "array", + "items": { + "type": "object", + "properties": { + "type": { + "type": "array" + }, + "group": { + "type": "string" + } + }, + "required": [ + "type" + ] + } + } + } +} diff --git a/aiida_lammps/validation/utils.py b/aiida_lammps/validation/utils.py index db3c19c..ec94e16 100644 --- a/aiida_lammps/validation/utils.py +++ b/aiida_lammps/validation/utils.py @@ -17,14 +17,9 @@ def load_schema(name): If the name is an absolute path, it will be used as is, otherwise it will be loaded as resource from the internal json schema module. - Parameters - ---------- - name: str - - Returns - ------- - dict + :param name: str + :return: dict """ if os.path.isabs(name): with io.open(name) as jfile: @@ -38,16 +33,9 @@ def load_schema(name): def load_validator(schema): """Create a validator for a schema. - Parameters - ---------- - schema : str or dict - schema or path to schema - - Returns - ------- - jsonschema.IValidator - the validator to use + :param schema: str or dict schema or path to schema + :return: jsonschema.IValidator the validator to use """ if isinstance(schema, str): schema = load_schema(schema) @@ -56,7 +44,7 @@ def load_validator(schema): validator_cls.check_schema(schema) # by default, only validates lists - def is_array(checker, instance): + def is_array(checker, instance): # pylint: disable=unused-argument return isinstance(instance, (tuple, list)) type_checker = validator_cls.TYPE_CHECKER.redefine("array", is_array) @@ -71,25 +59,13 @@ def is_array(checker, instance): def validate_against_schema(data, schema): """Validate json-type data against a schema. - Parameters - ---------- - data: dict - schema: dict or str - schema, name of schema resource, or absolute path to a schema - - Raises - ------ - jsonschema.exceptions.SchemaError - if the schema is invalid - jsonschema.exceptions.ValidationError - if the instance is invalid - - Returns - ------- - bool - return True if validated + :param data: dict + :param schema: dict or str schema, name of schema resource, or absolute path to a schema + :raises jsonschema.exceptions.SchemaError: if the schema is invalid + :raises jsonschema.exceptions.ValidationError: if the instance is invalid + :return: return True if validated """ validator = load_validator(schema) # validator.validate(data) @@ -98,9 +74,7 @@ def validate_against_schema(data, schema): raise jsonschema.ValidationError( "\n".join( [ - "- {} [key path: '{}']".format( - error.message, "/".join([str(p) for p in error.path]) - ) + f'- {error.message} [key path: "{"/".join([str(p) for p in error.path])}"]' for error in errors ] ) diff --git a/conftest.py b/conftest.py index 1c0c630..6bec99e 100644 --- a/conftest.py +++ b/conftest.py @@ -1,5 +1,5 @@ """ -initialise a text database and profile +initialise a test database and profile """ from collections import namedtuple import io @@ -7,11 +7,13 @@ import shutil import tempfile -from aiida.plugins import DataFactory +from aiida import orm import numpy as np import pytest +import yaml -from aiida_lammps.tests.utils import TEST_DIR, AiidaTestApp +from aiida_lammps.common.reaxff_convert import filter_by_species, read_lammps_format +from tests.utils import TEST_DIR, AiidaTestApp pytest_plugins = ["aiida.manage.tests.pytest_fixtures"] @@ -48,12 +50,8 @@ def get_work_directory(config): def pytest_report_header(config): """Add header information for pytest execution.""" return [ - "LAMMPS Executable: {}".format( - shutil.which(config.getoption("lammps_exec") or "lammps") - ), - "LAMMPS Work Directory: {}".format( - config.getoption("lammps_workdir") or "" - ), + f'LAMMPS Executable: {shutil.which(config.getoption("lammps_exec") or "lammps")}', + f'LAMMPS Work Directory: {config.getoption("lammps_workdir") or ""}', ] @@ -84,6 +82,8 @@ def db_test_app(aiida_profile, pytestconfig): @pytest.fixture(scope="function") def get_structure_data(): + """get the structure data for the simulation.""" + def _get_structure_data(pkey): """return test structure data""" if pkey == "Fe": @@ -113,7 +113,10 @@ def _get_structure_data(pkey): symbols = names = ["Ar"] * 2 - positions = [(0.33333, 0.66666, 0.25000), (0.66667, 0.33333, 0.75000)] + positions = [ + (0.33333, 0.66666, 0.25000), + (0.66667, 0.33333, 0.75000), + ] fractional = True elif pkey == "GaN": @@ -202,10 +205,10 @@ def _get_structure_data(pkey): ] else: - raise ValueError("Unknown structure key: {}".format(pkey)) + raise ValueError(f"Unknown structure key: {pkey}") # create structure - structure = DataFactory("structure")(cell=cell) + structure = orm.StructureData(cell=cell) for position, symbol, name in zip(positions, symbols, names): if fractional: position = np.dot(position, cell).tolist() @@ -216,22 +219,33 @@ def _get_structure_data(pkey): return _get_structure_data -potential_data = namedtuple( - "PotentialTestData", ["type", "data", "structure", "output"] +PotentialData = namedtuple( + "PotentialTestData", + ["type", "data", "structure", "output"], ) @pytest.fixture(scope="function") def get_potential_data(get_structure_data): + """Get the potential information for different types of potentials. + + :param get_structure_data: Structure to be used in the simulation + :type get_structure_data: orm.StructureData + """ + def _get_potential_data(pkey): """return data to create a potential, and accompanying structure data and expected output data to test it with """ if pkey == "eam": pair_style = "eam" - with io.open( - os.path.join(TEST_DIR, "input_files", "Fe_mm.eam.fs") - ) as handle: + filename = os.path.join( + TEST_DIR, + "input_files", + "potentials", + "Fe_mm.eam.fs", + ) + with io.open(filename) as handle: potential_dict = { "type": "fs", "file_contents": handle.readlines(), @@ -248,8 +262,6 @@ def _get_potential_data(pkey): pair_style = "lennard_jones" potential_dict = { "1 1": "0.01029 3.4 3.5", - # '2 2': '1.0 1.0 2.5', - # '1 2': '1.0 1.0 2.5' } output_dict = { @@ -262,14 +274,22 @@ def _get_potential_data(pkey): structure = get_structure_data("GaN") potential_dict = { - "Ga Ga Ga": "1.0 0.007874 1.846 1.918000 0.75000 -0.301300 1.0 1.0 1.44970 410.132 2.87 0.15 1.60916 535.199", - "N N N": "1.0 0.766120 0.000 0.178493 0.20172 -0.045238 1.0 1.0 2.38426 423.769 2.20 0.20 3.55779 1044.77", - "Ga Ga N": "1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 0.0 0.00000 0.00000 2.90 0.20 0.00000 0.00000", - "Ga N N": "1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 1.0 2.63906 3864.27 2.90 0.20 2.93516 6136.44", - "N Ga Ga": "1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 1.0 2.63906 3864.27 2.90 0.20 2.93516 6136.44", - "N Ga N ": "1.0 0.766120 0.000 0.178493 0.20172 -0.045238 1.0 0.0 0.00000 0.00000 2.20 0.20 0.00000 0.00000", - "N N Ga": "1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 0.0 0.00000 0.00000 2.90 0.20 0.00000 0.00000", - "Ga N Ga": "1.0 0.007874 1.846 1.918000 0.75000 -0.301300 1.0 0.0 0.00000 0.00000 2.87 0.15 0.00000 0.00000", + "Ga Ga Ga": "1.0 0.007874 1.846 1.918000 0.75000 -0.301300 " + + "1.0 1.0 1.44970 410.132 2.87 0.15 1.60916 535.199", + "N N N": "1.0 0.766120 0.000 0.178493 0.20172 -0.045238 " + + "1.0 1.0 2.38426 423.769 2.20 0.20 3.55779 1044.77", + "Ga Ga N": "1.0 0.001632 0.000 65.20700 2.82100 -0.518000 " + + "1.0 0.0 0.00000 0.00000 2.90 0.20 0.00000 0.00000", + "Ga N N": "1.0 0.001632 0.000 65.20700 2.82100 -0.518000 " + + "1.0 1.0 2.63906 3864.27 2.90 0.20 2.93516 6136.44", + "N Ga Ga": "1.0 0.001632 0.000 65.20700 2.82100 -0.518000 " + + "1.0 1.0 2.63906 3864.27 2.90 0.20 2.93516 6136.44", + "N Ga N ": "1.0 0.766120 0.000 0.178493 0.20172 -0.045238 " + + "1.0 0.0 0.00000 0.00000 2.20 0.20 0.00000 0.00000", + "N N Ga": "1.0 0.001632 0.000 65.20700 2.82100 -0.518000 " + + "1.0 0.0 0.00000 0.00000 2.90 0.20 0.00000 0.00000", + "Ga N Ga": "1.0 0.007874 1.846 1.918000 0.75000 -0.301300 " + + "1.0 0.0 0.00000 0.00000 2.87 0.15 0.00000 0.00000", } pair_style = "tersoff" @@ -278,29 +298,25 @@ def _get_potential_data(pkey): elif pkey == "reaxff": - from aiida_lammps.common.reaxff_convert import ( - filter_by_species, - read_lammps_format, - ) - pair_style = "reaxff" - with io.open( - os.path.join(TEST_DIR, "input_files", "FeCrOSCH.reaxff") - ) as handle: + filename = os.path.join( + TEST_DIR, + "input_files", + "potentials", + "FeCrOSCH.reaxff", + ) + with io.open(filename) as handle: potential_dict = read_lammps_format( - handle.read().splitlines(), tolerances={"hbonddist": 7.0} + handle.read().splitlines(), + tolerances={"hbonddist": 7.0}, ) potential_dict = filter_by_species( - potential_dict, ["Fe core", "S core"] + potential_dict, + ["Fe core", "S core"], ) - for n in ["anglemin", "angleprod", "hbondmin", "torsionprod"]: - potential_dict["global"].pop(n) + for name in ["anglemin", "angleprod", "hbondmin", "torsionprod"]: + potential_dict["global"].pop(name) potential_dict["control"] = {"safezone": 1.6} - # potential_dict = { - # "file_contents": handle.readlines(), - # "control": {"safezone": 1.6}, - # "global": {"hbonddist": 7.0}, - # } structure = get_structure_data("pyrite") @@ -311,8 +327,119 @@ def _get_potential_data(pkey): } else: - raise ValueError("Unknown potential key: {}".format(pkey)) + raise ValueError(f"Unknown potential key: {pkey}") - return potential_data(pair_style, potential_dict, structure, output_dict) + return PotentialData( + pair_style, + potential_dict, + structure, + output_dict, + ) return _get_potential_data + + +@pytest.fixture(scope="function") +def get_lammps_potential_data(get_structure_data): + """Get the potential information for different types of potentials. + + :param get_structure_data: Structure to be used in the simulation + :type get_structure_data: orm.StructureData + """ + + def _get_lammps_potential_data(pkey): + """return data to create a potential, + and accompanying structure data and expected output data to test it with + """ + output_dict = {} + if pkey == "eam_alloy": + output_dict["filename"] = os.path.join( + "tests", + "input_files", + "potentials", + "FeW_MO_737567242631_000.eam.alloy", + ) + + filename_parameters = os.path.join( + "tests", + "input_files", + "parameters", + "FeW_MO_737567242631_000.eam.alloy.yaml", + ) + + with io.open(filename_parameters) as handle: + output_dict["parameters"] = yaml.load(handle, yaml.SafeLoader) + + with io.open(output_dict["filename"]) as handle: + output_dict["potential_data"] = handle.read() + output_dict["structure"] = get_structure_data("Fe") + + if pkey == "tersoff": + output_dict["filename"] = os.path.join( + "tests", + "input_files", + "potentials", + "Fe_MO_137964310702_004.tersoff", + ) + + filename_parameters = os.path.join( + "tests", + "input_files", + "parameters", + "Fe_MO_137964310702_004.tersoff.yaml", + ) + + with io.open(filename_parameters) as handle: + output_dict["parameters"] = yaml.load(handle, yaml.SafeLoader) + + with io.open(output_dict["filename"]) as handle: + output_dict["potential_data"] = handle.read() + output_dict["structure"] = get_structure_data("Fe") + + if pkey == "meam": + output_dict["filename"] = os.path.join( + "tests", + "input_files", + "potentials", + "Fe_MO_492310898779_001.meam", + ) + + filename_parameters = os.path.join( + "tests", + "input_files", + "parameters", + "Fe_MO_492310898779_001.meam.yaml", + ) + + with io.open(filename_parameters) as handle: + output_dict["parameters"] = yaml.load(handle, yaml.SafeLoader) + + with io.open(output_dict["filename"]) as handle: + output_dict["potential_data"] = handle.read() + output_dict["structure"] = get_structure_data("Fe") + + if pkey == "morse": + output_dict["filename"] = os.path.join( + "tests", + "input_files", + "potentials", + "Fe_MO_331285495617_004.morse", + ) + + filename_parameters = os.path.join( + "tests", + "input_files", + "parameters", + "Fe_MO_331285495617_004.morse.yaml", + ) + + with io.open(filename_parameters) as handle: + output_dict["parameters"] = yaml.load(handle, yaml.SafeLoader) + + with io.open(output_dict["filename"]) as handle: + output_dict["potential_data"] = handle.read() + output_dict["structure"] = get_structure_data("Fe") + + return output_dict + + return _get_lammps_potential_data diff --git a/docs/source/_toc.yml b/docs/source/_toc.yml index 4411567..cb4aee1 100644 --- a/docs/source/_toc.yml +++ b/docs/source/_toc.yml @@ -1,7 +1,13 @@ # see https://github.com/executablebooks/sphinx-external-toc root: index entries: -- file: users/example +- file: users/get_started + subtrees: + - titlesonly: True + entries: + - file: users/example_md + - file: users/example_minimize - file: developers/intro +- file: reference/apidoc/aiida_lammps.rst - url: https://github.com/aiidaplugins/aiida-lammps title: "GitHub Repository" diff --git a/docs/source/conf.py b/docs/source/conf.py index 3298e32..88d0679 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -4,23 +4,120 @@ `tox -e docs-clean` and `tox -e docs-update`, or directly: `sphinx-build -n -W --keep-going docs/source docs/_build` """ +import os +import subprocess +import sys + +from aiida.manage.configuration import load_documentation_profile + from aiida_lammps import __version__ -project = "AiiDA LAMMPS" -copyright = "2021, AiiDA Team" -author = "AiiDA Team" -version = __version__ +# -- AiiDA-related setup -------------------------------------------------- + +# Load the dummy profile even if we are running locally, this way the +# documentation will succeed even if the current +# default profile of the AiiDA installation does not use a Django backend. +load_documentation_profile() + +PROJECT = "AiiDA LAMMPS" +COPYRIGHT = "2021, AiiDA Team" +AUTHOR = "AiiDA Team" +VERSION = __version__ extensions = [ # read Markdown files "myst_parser", # specify sitemap in single file (not toctrees) "sphinx_external_toc", + "sphinx.ext.intersphinx", + "sphinx.ext.autodoc", + "sphinx.ext.viewcode", + "sphinx_copybutton", ] -html_theme = "furo" -html_title = f"v{__version__}" -html_logo = "static/logo.png" +intersphinx_mapping = { + "python": ("https://docs.python.org/3", None), + "aiida": ("https://aiida-core.readthedocs.io/en/latest", None), + "click": ("https://click.palletsprojects.com/", None), + "flask": ("http://flask.pocoo.org/docs/latest/", None), + "flask_restful": ("https://flask-restful.readthedocs.io/en/latest/", None), + "kiwipy": ("https://kiwipy.readthedocs.io/en/latest/", None), + "pandas": ("https://pandas.pydata.org/docs/", None), + "plumpy": ("https://plumpy.readthedocs.io/en/latest/", None), + "pymatgen": ("https://pymatgen.org/", None), +} + +suppress_warnings = ["etoc.toctree"] + +html_theme = "furo" # pylint: disable=invalid-name +html_title = f"v{__version__}" # pylint: disable=invalid-name +html_logo = "static/logo.png" # pylint: disable=invalid-name html_theme_options = { "announcement": "This documentation is in development!", } + + +def run_apidoc(_): + """Runs sphinx-apidoc when building the documentation. + + Needs to be done in conf.py in order to include the APIdoc in the + build on readthedocs. + + See also https://github.com/rtfd/readthedocs.org/issues/1139 + """ + source_dir = os.path.abspath(os.path.dirname(__file__)) + apidoc_dir = os.path.join(source_dir, "reference", "apidoc") + package_dir = os.path.join(source_dir, os.pardir, os.pardir, "aiida_lammps") + + # In #1139, they suggest the route below, but this ended up + # calling sphinx-build, not sphinx-apidoc + # from sphinx.apidoc import main + # main([None, '-e', '-o', apidoc_dir, package_dir, '--force']) + + cmd_path = "sphinx-apidoc" + if hasattr(sys, "real_prefix"): # Check to see if we are in a virtualenv + # If we are, assemble the path manually + cmd_path = os.path.abspath( + os.path.join( + sys.prefix, + "bin", + "sphinx-apidoc", + ) + ) + + options = [ + "-o", + apidoc_dir, + package_dir, + "--private", + "--force", + "--no-headings", + "--module-first", + "--no-toc", + "--maxdepth", + "4", + ] + + # See https://stackoverflow.com/a/30144019 + env = os.environ.copy() + env[ + "SPHINX_APIDOC_OPTIONS" + ] = "members,special-members,private-members,undoc-members,show-inheritance" + subprocess.check_call([cmd_path] + options, env=env) + + +def setup(app): + """Run the apidoc.""" + if os.environ.get("RUN_APIDOC", None) != "False": + app.connect("builder-inited", run_apidoc) + + +# We should ignore any python built-in exception, for instance +# Warnings to ignore when using the -n (nitpicky) option +nitpicky = True +with open("nitpick-exceptions", "r") as handle: + nitpick_ignore = [ + tuple(line.strip().split(None, 1)) + for line in handle.readlines() + if line.strip() and not line.startswith("#") + ] diff --git a/docs/source/developers/intro.md b/docs/source/developers/intro.md index 5b7e82b..581d01d 100644 --- a/docs/source/developers/intro.md +++ b/docs/source/developers/intro.md @@ -1,6 +1,6 @@ # Developer Guide -This is a guide for internal develoment of `aiida-lammps` +This is a guide for internal development of `aiida-lammps` ## Coding Style Requirements diff --git a/docs/source/index.md b/docs/source/index.md index 2621a5b..c5e37e5 100644 --- a/docs/source/index.md +++ b/docs/source/index.md @@ -1,18 +1,30 @@ # AiiDA LAMMPS Plugin -A [LAMMPS](https://www.lammps.org/) plugin for the [AiiDA](http://aiida-core.readthedocs.io/) framework. +``aiida-lammps`` is a Python package that allows the workflow management and data provenance tracking framework [AiiDA](http://aiida-core.readthedocs.io/) run [LAMMPS](https://www.lammps.org/) calculations. +``LAMMPS`` is a classical molecular dynamics (MD) code with a focus on materials modeling, it is used broadly inside the MD community due to its flexibility, and in-built capability to generate complex workflows in its input script. -This plugin currently contains 4 code types: +## Installation -- `lammps.forces`: Atomic single-point forces calculation -- `lammps.optimize`: Crystal structure optimization -- `lammps.md`: Molecular dynamics calculation -- `lammps.combinate`: DynaPhoPy calculation using LAMMPS MD trajectory (currently untested) +One can install ``aiida-lammps`` in a Python environment using ``pip``: + +```{code-block} console +pip install aiida-lammps +``` + +``aiida-lammps`` will install ``aiida-core`` if it is not already installed in your system, as it is a pre-requisite of the package. Information on the requirements of ``aiida-core``, and steps needed to configure it to be able to perform calculations can be found in the [AiiDA documentation](http://aiida-core.readthedocs.io/). + +## Compatibility + +``aiida-lammps`` has been developed to work with [aiida-core v1.6.5](https://github.com/aiidateam/aiida-core/releases/tag/v1.6.5) and tested with the ``LAMMPS`` releases [19Jul2019](https://github.com/lammps/lammps/releases/tag/patch_19Jul2019) and [29Oct2020](https://github.com/lammps/lammps/releases/tag/stable_29Oct2020). It is important to notice that older versions of ``LAMMPS`` can have different formats which means that the plugin is not guaranteed to be able to properly produce input files and/or parse the output generated by the program. If there are any compatibility problems with the plugin, please open an [issue](https://github.com/aiidaplugins/aiida-lammps/issues) so that it can be addressed. ## Getting Started -To install from PyPI: +The ``aiida-lammps`` package includes a series of examples in the ``examples/`` folder, with those a user can learn how to perform simple ``LAMMPS`` calculations using ``aiida-lammps``. -```shell -pip install aiida-lammps -``` +## Capabilities + +``aiida-lammps`` has been designed in such a way that the base ``Calculation`` method can run a single-phase ``LAMMPS`` calculation with as much flexibility as possible, with multi-stage runs being handled by specially designed ``WorkChains`` instead. + +### What does this implies? + +Instead of relying on the internal ``LAMMPS`` scripting language to treat loops, multiple phases, definition of custom variables, etc., those tasks are off loaded to the AiiDA worchains, allowing one to make use of the provenance tracking, automated data storage and caching capabilities of AiiDA. diff --git a/docs/source/nitpick-exceptions b/docs/source/nitpick-exceptions new file mode 100644 index 0000000..4e0fc9a --- /dev/null +++ b/docs/source/nitpick-exceptions @@ -0,0 +1,17 @@ +py:class collections.namedtuple +py:class list of str +py:class optional +py:class namedtuple +py:class numpy.array +py:class np.array +py:class State +py:class EVENT_CALLBACK_TYPE +py:class orm.ArrayData +py:class orm.Dict +py:class orm.ProcessNode +py:class orm.StructureData +py:class utils.AttributesFrozendict +py:exc jsonschema.exceptions.ValidationError +py:exc jsonschema.exceptions.SchemaError +py:exc InputValidationError +py:class aiida_lammps.common.parse_trajectory.TRAJ_BLOCK diff --git a/docs/source/users/example.md b/docs/source/users/example.md deleted file mode 100644 index b94f20a..0000000 --- a/docs/source/users/example.md +++ /dev/null @@ -1,373 +0,0 @@ -# User Example - -## Code Setup - -```python -from aiida_lammps.tests.utils import ( - get_or_create_local_computer, get_or_create_code) -from aiida_lammps.tests.utils import lammps_version - -computer_local = get_or_create_local_computer('work_directory', 'localhost') -code_lammps_force = get_or_create_code('lammps.force', computer_local, 'lammps') -code_lammps_opt = get_or_create_code('lammps.optimize', computer_local, 'lammps') -code_lammps_md = get_or_create_code('lammps.md', computer_local, 'lammps') - -meta_options = { - "resources": { - "num_machines": 1, - "num_mpiprocs_per_machine": 1} -} -``` - -## Structure Setup - -```python -from aiida.plugins import DataFactory -import numpy as np - -cell = [[3.1900000572, 0, 0], - [-1.5950000286, 2.762621076, 0], - [0.0, 0, 5.1890001297]] - -positions = [(0.6666669, 0.3333334, 0.0000000), - (0.3333331, 0.6666663, 0.5000000), - (0.6666669, 0.3333334, 0.3750000), - (0.3333331, 0.6666663, 0.8750000)] - -symbols = names = ['Ga', 'Ga', 'N', 'N'] - -structure = DataFactory('structure')(cell=cell) -for position, symbol, name in zip(positions, symbols, names): - position = np.dot(position, cell).tolist() - structure.append_atom( - position=position, symbols=symbol, name=name) - -structure -``` - -```console - -``` - -## Potential Setup - -```python -pair_style = 'tersoff' -potential_dict = { - 'Ga Ga Ga': '1.0 0.007874 1.846 1.918000 0.75000 -0.301300 1.0 1.0 1.44970 410.132 2.87 0.15 1.60916 535.199', - 'N N N': '1.0 0.766120 0.000 0.178493 0.20172 -0.045238 1.0 1.0 2.38426 423.769 2.20 0.20 3.55779 1044.77', - 'Ga Ga N': '1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 0.0 0.00000 0.00000 2.90 0.20 0.00000 0.00000', - 'Ga N N': '1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 1.0 2.63906 3864.27 2.90 0.20 2.93516 6136.44', - 'N Ga Ga': '1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 1.0 2.63906 3864.27 2.90 0.20 2.93516 6136.44', - 'N Ga N ': '1.0 0.766120 0.000 0.178493 0.20172 -0.045238 1.0 0.0 0.00000 0.00000 2.20 0.20 0.00000 0.00000', - 'N N Ga': '1.0 0.001632 0.000 65.20700 2.82100 -0.518000 1.0 0.0 0.00000 0.00000 2.90 0.20 0.00000 0.00000', - 'Ga N Ga': '1.0 0.007874 1.846 1.918000 0.75000 -0.301300 1.0 0.0 0.00000 0.00000 2.87 0.15 0.00000 0.00000'} -potential = DataFactory("lammps.potential")( - type=pair_style, data=potential_dict -) -potential.attributes -``` - -```python -{'kind_elements': ['Ga', 'N'], - 'potential_type': 'tersoff', - 'atom_style': 'atomic', - 'default_units': 'metal', - 'potential_md5': 'b3b7d45ae7b92eba05ed99ffe69810d0', - 'input_lines_md5': '3145644a408a6d464e80866b833115a2'} -``` - -## Force Calculation - -```python -from aiida.engine import run_get_node -parameters = DataFactory('dict')(dict={ - 'lammps_version': lammps_version(), - 'output_variables': ["temp", "etotal", "pe", "ke"], - 'thermo_keywords': [] -}) -builder = code_lammps_force.get_builder() -builder.metadata.options = meta_options -builder.structure = structure -builder.potential = potential -builder.parameters = parameters -result, calc_node = run_get_node(builder) -``` - -```console -$ verdi process list -D desc -a -l 1 - PK Created Process label Process State Process status ----- --------- ---------------- --------------- ---------------- -2480 32s ago ForceCalculation Finished [0] - -Total results: 1 - -Info: last time an entry changed state: 28s ago (at 02:02:36 on 2019-06-21) - -$ verdi process show 2480 -Property Value -------------- ------------------------------------ -type CalcJobNode -pk 2480 -uuid c754f044-b190-4505-b121-776b79d2d1c8 -label -description -ctime 2019-06-21 02:02:32.894858+00:00 -mtime 2019-06-21 02:02:33.297377+00:00 -process state Finished -exit status 0 -computer [2] localhost - -Inputs PK Type ----------- ---- ------------------ -code 1351 Code -parameters 2479 Dict -potential 2478 EmpiricalPotential -structure 2477 StructureData - -Outputs PK Type -------------- ---- ---------- -arrays 2483 ArrayData -remote_folder 2481 RemoteData -results 2484 Dict -retrieved 2482 FolderData -``` - -```python -calc_node.outputs.results.attributes -``` - -```python -{'parser_version': '0.4.0b3', - 'parser_class': 'ForceParser', - 'errors': [], - 'warnings': '', - 'distance_units': 'Angstroms', - 'force_units': 'eV/Angstrom', - 'energy_units': 'eV', - 'energy': -18.1098859130104, - 'final_variables': {'ke': 0.0, - 'pe': -18.1098859130104, - 'etotal': -18.1098859130104, - 'temp': 0.0}, - 'units_style': 'metal'} -``` - -```python -calc_node.outputs.arrays.attributes -``` - -```python -{'array|forces': [1, 4, 3]} -``` - -## Optimisation Calculation - -```python -from aiida.engine import run_get_node -parameters = DataFactory('dict')(dict={ - 'lammps_version': lammps_version(), - 'output_variables': ["temp", "etotal", "pe", "ke"], - 'thermo_keywords': [], - 'units': 'metal', - 'relax': { - 'type': 'iso', - 'pressure': 0.0, - 'vmax': 0.001, - }, - "minimize": { - 'style': 'cg', - 'energy_tolerance': 1.0e-25, - 'force_tolerance': 1.0e-25, - 'max_evaluations': 100000, - 'max_iterations': 50000} -}) -builder = code_lammps_opt.get_builder() -builder.metadata.options = meta_options -builder.structure = structure -builder.potential = potential -builder.parameters = parameters -result, calc_node = run_get_node(builder) -``` - -```console -$ verdi process list -D desc -a -l 1 - PK Created Process label Process State Process status ----- --------- ------------------- --------------- ---------------- -2486 1m ago OptimizeCalculation ⏹ Finished [0] - -Total results: 1 - -Info: last time an entry changed state: 1m ago (at 02:09:54 on 2019-06-21) - -$ verdi process show 2486 -Property Value -------------- ------------------------------------ -type CalcJobNode -pk 2486 -uuid 5c64433d-6337-4352-a0a8-0acb4083a0c3 -label -description -ctime 2019-06-21 02:09:50.872336+00:00 -mtime 2019-06-21 02:09:51.128639+00:00 -process state Finished -exit status 0 -computer [2] localhost - -Inputs PK Type ----------- ---- ------------------ -code 1344 Code -parameters 2485 Dict -potential 2478 EmpiricalPotential -structure 2477 StructureData - -Outputs PK Type -------------- ---- ------------- -arrays 2490 ArrayData -remote_folder 2487 RemoteData -results 2491 Dict -retrieved 2488 FolderData -structure 2489 StructureData -``` - -```python -calc_node.outputs.results.attributes -``` - -```python -{'parser_version': '0.4.0b3', - 'parser_class': 'OptimizeParser', - 'errors': [], - 'warnings': '', - 'stress_units': 'bars', - 'distance_units': 'Angstroms', - 'force_units': 'eV/Angstrom', - 'energy_units': 'eV', - 'energy': -18.1108516231423, - 'final_variables': {'ke': 0.0, - 'pe': -18.1108516231423, - 'etotal': -18.1108516231423, - 'temp': 0.0}, - 'units_style': 'metal'} -``` - -```python -calc_node.outputs.arrays.attributes -``` - -```python -{'array|positions': [56, 4, 3], - 'array|stress': [3, 3], - 'array|forces': [56, 4, 3]} -``` - -## MD Calculation - -```python -from aiida.engine import submit -parameters = DataFactory('dict')(dict={ - 'lammps_version': lammps_version(), - 'output_variables': ["temp", "etotal", "pe", "ke"], - 'thermo_keywords': [], - 'units': 'metal', - 'timestep': 0.001, - 'integration': { - 'style': 'nvt', - 'constraints': { - 'temp': [300, 300, 0.5] - } - }, - "neighbor": [0.3, "bin"], - "neigh_modify": {"every": 1, "delay": 0, "check": False}, - 'equilibrium_steps': 100, - 'total_steps': 1000, - 'dump_rate': 10, - 'restart': 100 -}) -builder = code_lammps_md.get_builder() -builder.metadata.options = meta_options -builder.structure = structure -builder.potential = potential -builder.parameters = parameters -result, calc_node = run_get_node(builder) -``` - -```console -$ verdi process list -D desc -a -l 1 - PK Created Process label Process State Process status ----- --------- --------------- --------------- ---------------- -2493 12s ago MdCalculation ⏹ Finished [0] - -Total results: 1 - -Info: last time an entry changed state: 4s ago (at 02:15:02 on 2019-06-21) - -$ verdi process show 2493 -Property Value -------------- ------------------------------------ -type CalcJobNode -pk 2493 -uuid 351b4721-10ff-406c-8f1c-951317091524 -label -description -ctime 2019-06-21 02:14:54.986384+00:00 -mtime 2019-06-21 02:14:55.282272+00:00 -process state Finished -exit status 0 -computer [2] localhost - -Inputs PK Type ----------- ---- ------------------ -code 1540 Code -parameters 2492 Dict -potential 2478 EmpiricalPotential -structure 2477 StructureData - -Outputs PK Type ---------------- ---- -------------- -remote_folder 2494 RemoteData -results 2496 Dict -retrieved 2495 FolderData -system_data 2498 ArrayData -trajectory_data 2497 TrajectoryData -``` - -```python -calc_node.outputs.results.attributes -``` - -```python -{'parser_version': '0.4.0b3', - 'parser_class': 'MdParser', - 'errors': [], - 'warnings': '', - 'time_units': 'picoseconds', - 'distance_units': 'Angstroms', - 'energy': -17.8464193488116, - 'units_style': 'metal'} -``` - -```python -calc_node.outputs.system_data.attributes -``` - -```python -{'units_style': 'metal', - 'array|step': [100], - 'array|ke': [100], - 'array|pe': [100], - 'array|etotal': [100], - 'array|temp': [100]} -``` - -```python -calc_node.outputs.trajectory_data.attributes -``` - -```python -{'array|times': [101], - 'array|cells': [101, 3, 3], - 'array|steps': [101], - 'array|positions': [101, 4, 3], - 'symbols': ['Ga', 'Ga', 'N', 'N']} -``` diff --git a/docs/source/users/example_md.md b/docs/source/users/example_md.md new file mode 100644 index 0000000..ae25eec --- /dev/null +++ b/docs/source/users/example_md.md @@ -0,0 +1,188 @@ +# Molecular dynamics simulations + +``LAMMPS`` is widely used to perform molecular dynamics simulations, these can be codified in an ``aiida-lammps`` process by submitting a ``Calculation`` with the correct ``parameters``. + +## Parameters setup +To run a MD simulation, one needs to define a dictionary named ``md`` inside the parameters dictionary (which controls the ``LAMMPS`` simulation). The ``md`` dictionary defines the options that control how the molecular dynamics simulations are performed, several entries are needed to fully control its behavior: +* ``max_number_steps``: maximum number of steps for the molecular dynamics simulation (default: 100) +* ``run_style``: type of molecular dynamics algorithm (default: ``verlet``). +* ``velocity``: set of variables needed to define the [velocity](https://docs.lammps.org/velocity.html) of the system. +* ``integration``: parameters relating to the integrators of the molecular dynamics simulation: + - ``style``: Type of [integrator](https://docs.lammps.org/fixes.html) used for the molecular dynamics simulation. In this example the chosen integrator is [npt](https://docs.lammps.org/fix_nh.html#fix-npt-command), which requires that one at leasts sets the temperature of the simulation box, one can also setup the pressure which acts over the simulation box. These parameters called ``constraints`` are set in another entry of the ``integration`` dictionary. + - ``constraints``: set of options for each integrator, the values depend on the type of integrator. This dictionary takes as keys the options available for the ``npt`` integrator, in this case the values ``temp`` for the temperature and ``iso`` for the barostat. The values for each key in the dictionary are lists which contain each one of the values that one would normally add besides these commands in the ``LAMMPS`` input. + +```{code-block} python +from aiida import orm +from aiida.common.extendeddicts import AttributeDict + +parameters = AttributeDict() +parameters.control = AttributeDict() +parameters.control.units = 'metal' +parameters.control.timestep = 1e-5 +parameters.compute = { + 'pe/atom': [{ + 'type': [{ + 'keyword': ' ', + 'value': ' ' + }], + 'group': 'all' + }], + 'ke/atom': [{ + 'type': [{ + 'keyword': ' ', + 'value': ' ' + }], + 'group': 'all' + }], + 'stress/atom': [{ + 'type': ['NULL'], + 'group': 'all' + }], + 'pressure': [{ + 'type': ['thermo_temp'], + 'group': 'all' + }], +} +parameters.md = { + 'integration': { + 'style': 'npt', + 'constraints': { + 'temp': [300, 300, 100], + 'iso': [0.0, 0.0, 1000.0], + } + }, + 'max_number_steps': 5000, + 'velocity': [{ + 'create': { + 'temp': 300 + }, + 'group': 'all' + }] +} +parameters.structure = {'atom_style': 'atomic'} +parameters.thermo = { + 'printing_rate': 100, + 'thermo_printing': { + 'step': True, + 'pe': True, + 'ke': True, + 'press': True, + 'pxx': True, + 'pyy': True, + 'pzz': True, + } +} +parameters.dump = {'dump_rate': 1000} + +PARAMETERS = orm.Dict(dict=parameters) +``` + +## Structure setup +In this case the structure to be used is bcc Fe, with a basis of two atoms, one can use the ``kind_name`` property for each site in the ``orm.StructureData`` to differentiate the two Fe atoms, that will allow ``aiida-lammps`` to define two possible ``groups`` so that computes, fixes, etc. can be applied individually to each of the atoms. + +```{code-block} python +import numpy as np +from aiida import orm + +def generate_structure() -> orm.StructureData: + """ + Generates the structure for the calculation. + + It will create a bcc structure in a square lattice. + + :return: structure to be used in the calculation + :rtype: orm.StructureData + """ + + cell = [ + [2.848116, 0.000000, 0.000000], + [0.000000, 2.848116, 0.000000], + [0.000000, 0.000000, 2.848116], + ] + + positions = [ + (0.0000000, 0.0000000, 0.0000000), + (0.5000000, 0.5000000, 0.5000000), + ] + fractional = True + + symbols = ['Fe', 'Fe'] + names = ['Fe1', 'Fe2'] + + structure = orm.StructureData(cell=cell) + for position, symbol, name in zip(positions, symbols, names): + if fractional: + position = np.dot(position, cell).tolist() + structure.append_atom(position=position, symbols=symbol, name=name) + + return structure +``` + + +## Potential setup +When dealing with a new potential that one wishes to use for a simulation one can upload a potential by using the ``get_or_create`` method in the ``LammpsPotentialData``, this method will calculate the ``md5`` checksum of the file and check if exists in the database, if it does that database entry is used, otherwise the file it is uploaded into the database and the used in the simulation. To make the potential easy to find and reuse one can pass a series of optional tags based of the [OpenKIM schema](https://openkim.org/doc/schema/kimspec/), which will provide a systematic way of tagging and finding potentials. + +```{code-block} python +from aiida_lammps.data.lammps_potential import LammpsPotentialData + +def generate_potential() -> LammpsPotentialData: + """ + Generate the potential to be used in the calculation. + + Takes a potential form OpenKIM and stores it as a LammpsPotentialData object. + + :return: potential to do the calculation + :rtype: LammpsPotentialData + """ + + potential_parameters = { + 'species': ['Fe'], + 'atom_style': 'atomic', + 'pair_style': 'eam/fs', + 'units': 'metal', + 'extra_tags': { + 'content_origin': + 'NIST IPRP: https: // www.ctcms.nist.gov/potentials/Fe.html', + 'content_other_locations': + None, + 'data_method': + 'unknown', + 'description': """ + This Fe EAM potential parameter file is from the NIST repository, \"Fe_2.eam.fs\" as of the March 9, 2009 update. It is similar to \"Fe_mm.eam.fs\" in the LAMMPS distribution dated 2007-06-11, but gives different results for very small interatomic distances (The LAMMPS potential is in fact the deprecated potential referred to in the March 9, 2009 update on the NIST repository). The file header includes a note from the NIST contributor: \"The potential was taken from v9_4_bcc (in C:\\SIMULATION.MD\\Fe\\Results\\ab_initio+Interstitials)\" + """, + 'developer': ['Ronald E. Miller'], + 'disclaimer':""" + According to the developer Giovanni Bonny (as reported by the NIST IPRP), this potential was not stiffened and cannot be used in its present form for collision cascades. + """, + 'properties': + None, + 'publication_year': + 2018, + 'source_citations': [{ + 'abstract': None, + 'author': + 'Mendelev, MI and Han, S and Srolovitz, DJ and Ackland, GJ and Sun, DY and Asta, M', + 'doi': '10.1080/14786430310001613264', + 'journal': '{Phil. Mag.}', + 'number': '{35}', + 'pages': '{3977-3994}', + 'recordkey': 'MO_546673549085_000a', + 'recordprimary': 'recordprimary', + 'recordtype': 'article', + 'title': + '{Development of new interatomic potentials appropriate for crystalline and liquid iron}', + 'volume': '{83}', + 'year': '{2003}' + }], + 'title': + 'EAM potential (LAMMPS cubic hermite tabulation) for Fe developed by Mendelev et al. (2003) v000' + } + } + + potential = LammpsPotentialData.get_or_create( + source='Fe_2.eam.fs', + **potential_parameters, + ) + + return potential +``` diff --git a/docs/source/users/example_minimize.md b/docs/source/users/example_minimize.md new file mode 100644 index 0000000..c3098f7 --- /dev/null +++ b/docs/source/users/example_minimize.md @@ -0,0 +1,178 @@ +# Minimization simulations + +``LAMMPS`` is widely used to perform minimization simulations, these can be codified in an ``aiida-lammps`` process by submitting a ``Calculation`` with the correct ``parameters``. + +## Parameters setup +To run a minimization simulation, one needs to define a dictionary named ``minimization`` inside the parameters dictionary (which controls the ``LAMMPS`` simulation). The ``minimize`` dictionary defines the options that control how the minimization simulations are performed, several entries are needed to fully control its behavior: +* ``style``: [Algorithm](https://docs.lammps.org/min_style.html) used for the minimization (default: ``cg``). +* ``energy_tolerance``: energy tolerance used to determine if the minimization is successful. +* ``force_tolerance``: force tolerance used to determine if the minimization is successful. +* ``max_iterations``: maximum number of iterations of the minimizer. +* ``max_evaluations``: maximum number of evaluations of the force/energy. + +```{code-block} python +from aiida import orm +from aiida.common.extendeddicts import AttributeDict + +parameters = AttributeDict() +parameters.control = AttributeDict() +parameters.control.units = 'metal' +parameters.control.timestep = 1e-5 +parameters.compute = { + 'pe/atom': [{ + 'type': [{ + 'keyword': ' ', + 'value': ' ' + }], + 'group': 'all' + }], + 'ke/atom': [{ + 'type': [{ + 'keyword': ' ', + 'value': ' ' + }], + 'group': 'all' + }], + 'stress/atom': [{ + 'type': ['NULL'], + 'group': 'all' + }], + 'pressure': [{ + 'type': ['thermo_temp'], + 'group': 'all' + }], +} +parameters.minimize = { + 'style': 'cg', + 'energy_tolerance': 1e-4, + 'force_tolerance': 1e-4, + 'max_iterations': 1000, + 'max_evaluations': 1000, +} +parameters.structure = {'atom_style': 'atomic'} +parameters.thermo = { + 'printing_rate': 100, + 'thermo_printing': { + 'step': True, + 'pe': True, + 'ke': True, + 'press': True, + 'pxx': True, + 'pyy': True, + 'pzz': True, + } +} +parameters.dump = {'dump_rate': 1000} + +PARAMETERS = orm.Dict(dict=parameters) +``` + +## Structure setup +In this case the structure to be used is bcc Fe, with a basis of two atoms, one can use the ``kind_name`` property for each site in the ``orm.StructureData`` to differentiate the two Fe atoms, that will allow ``aiida-lammps`` to define two possible ``groups`` so that computes, fixes, etc. can be applied individually to each of the atoms. + +```{code-block} python +import numpy as np +from aiida import orm + +def generate_structure() -> orm.StructureData: + """ + Generates the structure for the calculation. + + It will create a bcc structure in a square lattice. + + :return: structure to be used in the calculation + :rtype: orm.StructureData + """ + + cell = [ + [2.848116, 0.000000, 0.000000], + [0.000000, 2.848116, 0.000000], + [0.000000, 0.000000, 2.848116], + ] + + positions = [ + (0.0000000, 0.0000000, 0.0000000), + (0.5000000, 0.5000000, 0.5000000), + ] + fractional = True + + symbols = ['Fe', 'Fe'] + names = ['Fe1', 'Fe2'] + + structure = orm.StructureData(cell=cell) + for position, symbol, name in zip(positions, symbols, names): + if fractional: + position = np.dot(position, cell).tolist() + structure.append_atom(position=position, symbols=symbol, name=name) + + return structure +``` + + +## Potential setup +When dealing with a new potential that one wishes to use for a simulation one can upload a potential by using the ``get_or_create`` method in the ``LammpsPotentialData``, this method will calculate the ``md5`` checksum of the file and check if exists in the database, if it does that database entry is used, otherwise the file it is uploaded into the database and the used in the simulation. To make the potential easy to find and reuse one can pass a series of optional tags based of the [OpenKIM schema](https://openkim.org/doc/schema/kimspec/), which will provide a systematic way of tagging and finding potentials. + +```{code-block} python +from aiida_lammps.data.lammps_potential import LammpsPotentialData + +def generate_potential() -> LammpsPotentialData: + """ + Generate the potential to be used in the calculation. + + Takes a potential form OpenKIM and stores it as a LammpsPotentialData object. + + :return: potential to do the calculation + :rtype: LammpsPotentialData + """ + + potential_parameters = { + 'species': ['Fe'], + 'atom_style': 'atomic', + 'pair_style': 'eam/fs', + 'units': 'metal', + 'extra_tags': { + 'content_origin': + 'NIST IPRP: https: // www.ctcms.nist.gov/potentials/Fe.html', + 'content_other_locations': + None, + 'data_method': + 'unknown', + 'description': """ + This Fe EAM potential parameter file is from the NIST repository, \"Fe_2.eam.fs\" as of the March 9, 2009 update. It is similar to \"Fe_mm.eam.fs\" in the LAMMPS distribution dated 2007-06-11, but gives different results for very small interatomic distances (The LAMMPS potential is in fact the deprecated potential referred to in the March 9, 2009 update on the NIST repository). The file header includes a note from the NIST contributor: \"The potential was taken from v9_4_bcc (in C:\\SIMULATION.MD\\Fe\\Results\\ab_initio+Interstitials)\" + """, + 'developer': ['Ronald E. Miller'], + 'disclaimer':""" + According to the developer Giovanni Bonny (as reported by the NIST IPRP), this potential was not stiffened and cannot be used in its present form for collision cascades. + """, + 'properties': + None, + 'publication_year': + 2018, + 'source_citations': [{ + 'abstract': None, + 'author': + 'Mendelev, MI and Han, S and Srolovitz, DJ and Ackland, GJ and Sun, DY and Asta, M', + 'doi': '10.1080/14786430310001613264', + 'journal': '{Phil. Mag.}', + 'number': '{35}', + 'pages': '{3977-3994}', + 'recordkey': 'MO_546673549085_000a', + 'recordprimary': 'recordprimary', + 'recordtype': 'article', + 'title': + '{Development of new interatomic potentials appropriate for crystalline and liquid iron}', + 'volume': '{83}', + 'year': '{2003}' + }], + 'title': + 'EAM potential (LAMMPS cubic hermite tabulation) for Fe developed by Mendelev et al. (2003) v000' + } + } + + potential = LammpsPotentialData.get_or_create( + source='Fe_2.eam.fs', + **potential_parameters, + ) + + return potential +``` diff --git a/docs/source/users/get_started.md b/docs/source/users/get_started.md new file mode 100644 index 0000000..479c079 --- /dev/null +++ b/docs/source/users/get_started.md @@ -0,0 +1,153 @@ +# Getting started + +In a traditional ``LAMMPS`` calculation a user has an input file which is sequentially read by the executable, each line has a command specifying what actions will be taken, usually the potential is kept as a separate file which is then referred to in the input file. + +``aiida-lammps`` generates the necessary inputs by taking three principal data types, namely the ``structure``, the ``parameters`` and the ``potential``. + +## Potential + +The potential is one of the most important pieces of data in a MD simulation, since it controls how the atoms interact with each other. +In ``aiida-lammps`` the potential file is stored in the `LammpsPotentialData` data type, which will store the entire potential file in the database, and add certain attributes so that the data node is easily queryable for later usage, these attributes have been chosen so that they resemble the [OpenKIM](https://openkim.org/doc/schema/kimspec/) standard as much as possible. + +To demonstrate how this works one can [download](https://openkim.org/id/EAM_Dynamo_Mendelev_2003_Fe__MO_546673549085_000) a potential from the OpenKIM database, after the file has been downloaded one can generate a dictionary with the metadata of the potential to tag it in the AiiDA database. + +```{code-block} python +potential_parameters = { + 'species': ['Fe'], # Which species can be treated by this potential (required) + 'atom_style': 'atomic', # Which kind of atomic style is associated with this potential (required) + 'pair_style': 'eam/fs', # LAMMPS pair style (required) + 'units': 'metal', # Default units of this potential (required) + 'extra_tags': { + 'content_origin': 'NIST IPRP: https: // www.ctcms.nist.gov/potentials/Fe.html', # Where the file was original found + 'content_other_locations': None, # If the file can be found somewhere else + 'data_method': 'unknown', # How was the data generated + 'description': """ + This Fe EAM potential parameter file is from the NIST repository, \"Fe_2.eam.fs\" as of the March 9, 2009 update. + It is similar to \"Fe_mm.eam.fs\" in the LAMMPS distribution dated 2007-06-11, + but gives different results for very small interatomic distances + (The LAMMPS potential is in fact the deprecated potential referred to in the March 9, 2009 update on the NIST repository). + The file header includes a note from the NIST contributor: + \"The potential was taken from v9_4_bcc (in C:\\SIMULATION.MD\\Fe\\Results\\ab_initio+Interstitials)\" + """, # Short description of the potential + 'developer': ['Ronald E. Miller'], # Name of the developer that uploaded it to OpenKIM + 'disclaimer': """ + According to the developer Giovanni Bonny (as reported by the NIST IPRP), + this potential was not stiffened and cannot be used in its present form for collision cascades. + """, # Any known issues with the potential + 'properties': None, # If any specific properties are associated to the potential + 'publication_year': 2018, # Year of publication to OpenKIM + 'source_citations': [{ + 'abstract': None, + 'author': + 'Mendelev, MI and Han, S and Srolovitz, DJ and Ackland, GJ and Sun, DY and Asta, M', + 'doi': '10.1080/14786430310001613264', + 'journal': '{Phil. Mag.}', + 'number': '{35}', + 'pages': '{3977-3994}', + 'recordkey': 'MO_546673549085_000a', + 'recordprimary': 'recordprimary', + 'recordtype': 'article', + 'title': + '{Development of new interatomic potentials appropriate for crystalline and liquid iron}', + 'volume': '{83}', + 'year': '{2003}' + }], + 'title': 'EAM potential (LAMMPS cubic hermite tabulation) for Fe developed by Mendelev et al. (2003) v000' # Title of the potential + } +} +``` +Certain tags are required, and must be provided to be able to upload the potential to the database. This is because they identify which ``pair_style`` is associated with the potential, which atomic species can be treated with it, etc. The rest of the tags, in this example are filled so that they follow the OpenKIM standard as that is the place where the potential was obtained, if another database is used or if it is a homemade potential, these tags can be used to facilitate the querying of the potential. + +Then the potential can be uploaded to the database +```{code-block} python +from aiida_lamps.data.lammps_potential import LammpsPotentialData + +potential = LammpsPotentialData.get_or_create( + source='Fe_2.eam.fs', # Relative path to the potential file + **potential_parameters, # Parameters to tag the potential +) + +``` + +The ``get_or_create`` method is based on the one by [aiida-pseudo](https://github.com/aiidateam/aiida-pseudo/blob/master/aiida_pseudo/data/pseudo/pseudo.py), which will calculate the md5 sum of the file and check the database for another file with the same md5 sum, if such entry is found, that potential is used instead. This avoids the unnecessary replication of potential data nodes whenever one tries to upload a previously uploaded potential. + +### Potentials without files +In ``LAMMPS`` certain [pair_style](https://docs.lammps.org/pair_style.html) such as the Lenard-Johns potential do not read their parameters from an auxiliary file, if not they are directly written to the main input file. In ``aiida-lammps`` to standardize the potential storage in the database these kinds of potentials are expected to be also be stored as a file. The format expected for these kinds of potentials is simply the coefficients that one would normally write the in the ``LAMMPS`` input file. The input file generator will then generate the necessary lines for the input file depending on the potential ``pair_style``. + +## Parameters +The behavior of the ``aiida-lammps`` calculation can be controlled by collecting ``LAMMPS`` simulation parameters in a dictionary + +```{code-block} python +parameters = { + 'md': { + 'velocity': [{'group': 'all', 'create': {'temp': 300}}], + 'integration': { + 'style': 'npt', + 'constraints': {'iso': [0.0, 0.0, 1000.0], 'temp': [300, 300, 100]} + }, + 'max_number_steps': 5000 + }, + 'dump': {'dump_rate': 1000}, + 'thermo': { + 'printing_rate': 100, + 'thermo_printing': { + 'ke': True, + 'pe': True, + 'pxx': True, + 'pyy': True, + 'pzz': True, + 'step': True, + 'press': True + } + }, + 'compute': { + 'ke/atom': [{'type': [{'value': ' ', 'keyword': ' '}], 'group': 'all'}], + 'pe/atom': [{'type': [{'value': ' ', 'keyword': ' '}], 'group': 'all'}], + 'pressure': [{'type': ['thermo_temp'], 'group': 'all'}], + 'stress/atom': [{'type': ['NULL'], 'group': 'all'}] + }, + 'control': {'units': 'metal', 'timestep': 1e-05}, + 'structure': {'atom_style': 'atomic'} +} +``` + +The dictionary is separated into several nested dictionaries that control different behaviors of the ``LAMMPS`` simulation: +- ``control``: takes keywords specifying global simulation parameters: + * ``units``: ``LAMMPS`` [units](https://docs.lammps.org/units.html) used in the calculation (default: ``si``). + * ``timestep``: [time step](https://docs.lammps.org/timestep.html) used in the simulation, it depends on the units used (default: ``LAMMPS`` default dependent on units parameter). + * ``newton``: it controls whether the Newton's third law is [turned on or off](https://docs.lammps.org/newton.html) for the calculation (default: ``on``). + * ``processors``: specifies how [processors](https://docs.lammps.org/processors.html) are mapped to the simulation box (default: ignore the command). +- ``structure``: variables controlling structure options: + * ``box_tilt``: determines how [skewed the cell](https://docs.lammps.org/box.html) is, of great importance for triclinic systems (default: ``small``). + * ``groups``: list with the names of the groups to be added. The names of the possible groups are generated by the list of possible kind names generated by the structure (default: skip parameter). + * ``atom_style``: how the [atoms](https://docs.lammps.org/atom_style.html) are treated by the ``LAMMPS`` simulation. +- ``potential``: parameters related to the potential describing the system: + * ``potential_style_options``: extra parameters related to each of the possible pair styles (default: skip parameter). + * ``neighbor``: sets the parameters affecting the construction of the [neighbor list](https://docs.lammps.org/neighbor.html) (default: skip parameter). + * ``neighbor_modify``: set of options that [modify](https://docs.lammps.org/neigh_modify.html) the pairwise neighbor list generation (default: skip parameter). +- ``dump``: controls parameters regarding the printing of the site dependent quantities: + * ``dump_rate``: how often are the site dependent quantities printed to file (default: 10). +- ``compute``: set of lists containing information about which ``LAMMPS`` [computes](https://docs.lammps.org/compute.html) should be calculated. For each ``LAMMPS`` command one passes a list of dictionaries, each dictionary has a ``type`` key containing the options of the compute and ``group`` a key specifying over which group the compute is acting on. +- ``fix``: set of list containing information about which ``LAMMPS`` [fixes](https://docs.lammps.org/fix.html) should be calculated. For each ``LAMMPS`` command one passes a list of dictionaries, each dictionary has a ``type`` key containing the options of the fixes and ``group`` a key specifying over which group the fix is acting on. +- ``thermo``: set of variables indicating which global parameters (printed in the ``lammps.log``) should be printed: + * ``printing_rate``: how often should the parameters be written to the ``lammps.log`` (default: 1000) + * ``thermo_printing``: dictionary containing which ``LAMMPS`` internal [variables](https://docs.lammps.org/thermo_style.html) are printed to the ``lammps.log``. The keys are the names of ``LAMMPS`` parameters and the value is a boolean on whether to print it or not. +- ``md``: set of variables controlling a molecular dynamics simulation (exclusionary with ``minimize`` key word): + * ``max_number_steps``: maximum number of steps for the molecular dynamics simulation (default: 100) + * ``run_style``: type of molecular dynamics algorithm (default: ``verlet``). + * ``velocity``: set of variables needed to define the [velocity](https://docs.lammps.org/velocity.html) of the system. + * ``integration``: parameters relating to the integrators of the molecular dynamics simulation: + - ``style``: Type of [integrator](https://docs.lammps.org/fixes.html) used for the molecular dynamics simulation. + - ``constraints``: set of options for each integrator, the values depend on the type of integrator. +- ``minimize``: set of variables controlling a minimization simulation (exclusionary with ``md`` key word): + * ``style``: [type of minimization](https://docs.lammps.org/min_style.html) algorithm (default: ``cg``). + * ``energy_tolerance``: tolerance for the energy minimization (default: 1e-4). + * ``force_tolerance``: tolerance for the force minimization (default: 1e-4). + * ``max_iterations``: maximum number of iterations (default: 1000). + * ``max_evaluations``: maximum number of evaluations (default: 1000). + +### Compute parameters +When asking ``aiida-lammps`` to calculate a certain ``compute`` its ``LAMMPS`` name will be automatically generated following the pattern ``compute_name_group_name_aiida`` where ``compute_name`` is the ``LAMMPS`` name of the compute, e.g. ``pe/atom`` with the difference than the ``/`` character is replaced by ``_`` and ``group_name`` is the name of the group to which the compute is applied. All global computes are printed to the ``lammps.log`` and all site dependent quantities are printed to the trajectory file. These computes can then be accessed as outputs of the simulation. + +### Input validation +``LAMMPS`` has a quite large amount of possible parameters which can be passed into it to control its behavior. Many of these options are incompatible which can cause the ``LAMMPS`` simulation to fail. To try to catch as many as possible of these possible conflicts the ``aiida-lammps`` input is validated against a [JSON schema](https://json-schema.org/understanding-json-schema/index.html), that checks that the provided input parameters fulfill this schema as much as possible, e.g. it checks that only ``LAMMPS`` computes can be passed to the ``compute`` block, etc. Due to the large amount and variety of options for each compute/fixes these options are not thoroughly checked, only the name of the compute itself is checked. diff --git a/examples/Fe_2.eam.fs b/examples/Fe_2.eam.fs new file mode 100644 index 0000000..aadcf1c --- /dev/null +++ b/examples/Fe_2.eam.fs @@ -0,0 +1,6006 @@ +Sourse: Potential #2 from [M.I. Mendelev, S. Han, D.J. Srolovitz, G.J. Ackland, D.Y. Sun and M. Asta, Phil. Mag. A, 83, 3977-3994 (2003).] +Contact information: mendelev@ameslab.gov +Sunday, Feb 22, 2009 The potential was taken from v9_4_bcc (in C:\SIMULATION.MD\Fe\Results\ab_initio+Interstitials) +1 Fe +10000 3.00000000000000E-0002 10000 5.30000000000000E-0004 5.30000000000000E+0000 +26 5.58500000000000E+0001 2.85531200000000E+0000 bcc + 0.00000000000000E+0000 -1.73205399240757E-0001 -2.44950248213795E-0001 -3.00002866354823E-0001 -3.46415257255683E-0001 +-3.87306296717472E-0001 -4.24275534131220E-0001 -4.58273175205176E-0001 -4.89918331524266E-0001 -5.19641039464070E-0001 +-5.47754405892088E-0001 -5.74494801201978E-0001 -6.00045861677168E-0001 -6.24553623613738E-0001 -6.48136492679153E-0001 +-6.70892052120511E-0001 -6.92901854898071E-0001 -7.14234884692489E-0001 -7.34950111608580E-0001 -7.55098416203863E-0001 +-7.74724062789171E-0001 -7.93865844705703E-0001 -8.12557986656298E-0001 -8.30830864258625E-0001 -8.48711584132527E-0001 +-8.66224456202701E-0001 -8.83391381728377E-0001 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-4.43640110493651E-0011 -5.54605604222702E-0012 diff --git a/examples/launch_dynaphopy_si.py b/examples/launch_dynaphopy_si.py deleted file mode 100644 index eb0bab8..0000000 --- a/examples/launch_dynaphopy_si.py +++ /dev/null @@ -1,118 +0,0 @@ -from aiida.common.extendeddicts import AttributeDict -from aiida.engine import run_get_node -from aiida.orm import Code, Dict, StructureData -from aiida.plugins import CalculationFactory -import numpy as np - -if __name__ == "__main__": - - from aiida import load_profile # noqa: F401 - - load_profile() - - codename = "dynaphopy@stern" - - ############################ - # Define input parameters # - ############################ - - a = 5.404 - cell = [[a, 0, 0], [0, a, 0], [0, 0, a]] - - symbols = ["Si"] * 8 - scaled_positions = [ - (0.875, 0.875, 0.875), - (0.875, 0.375, 0.375), - (0.375, 0.875, 0.375), - (0.375, 0.375, 0.875), - (0.125, 0.125, 0.125), - (0.125, 0.625, 0.625), - (0.625, 0.125, 0.625), - (0.625, 0.625, 0.125), - ] - - structure = StructureData(cell=cell) - positions = np.dot(scaled_positions, cell) - - for i, scaled_position in enumerate(scaled_positions): - structure.append_atom( - position=np.dot(scaled_position, cell).tolist(), symbols=symbols[i] - ) - - structure.store() - - dynaphopy_parameters = { - "supercell": [[2, 0, 0], [0, 2, 0], [0, 0, 2]], - "primitive": [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], - "mesh": [40, 40, 40], - "md_commensurate": True, - "temperature": 300, - } # Temperature can be omitted (If ommited calculated from Max.-Boltz.) - - dynaphopy_machine = { - "num_machines": 1, - "parallel_env": "mpi*", - "tot_num_mpiprocs": 16, - } - - from aiida.orm import load_node - - force_constants = load_node( - 20569 - ) # Loads node that contains the harmonic force constants (Array data) - trajectory = load_node( - 20528 - ) # Loads node that constains the MD trajectory (TrajectoryData) - - codename = codename - code = Code.get_from_string(codename) - calc = code.new_calc(max_wallclock_seconds=3600, resources=dynaphopy_machine) - - calc.label = "test dynaphopy calculation" - calc.description = "A much longer description" - - calc.use_code(code) - - calc.use_structure(structure) - calc.use_parameters(Dict(dict=dynaphopy_parameters)) - calc.use_force_constants(force_constants) - calc.use_trajectory(trajectory) - - calc.store_all() - - calc.submit() - print("submitted calculation with PK={}".format(calc.dbnode.pk)) - - LammpsOptimizeCalculation = CalculationFactory("lammps.optimize") - inputs = LammpsOptimizeCalculation.get_builder() - - # Computer options - options = AttributeDict() - options.account = "" - options.qos = "" - options.resources = { - "num_machines": 1, - "num_mpiprocs_per_machine": 1, - "parallel_env": "localmpi", - "tot_num_mpiprocs": 1, - } - # options.queue_name = 'iqtc04.q' - options.max_wallclock_seconds = 3600 - inputs.metadata.options = options - - # Setup code - inputs.code = Code.get_from_string(codename) - - # setup nodes - inputs.structure = structure - inputs.parameters = Dict(dict=dynaphopy_parameters) - inputs.force_constants = force_constants - inputs.trajectory = trajectory - - # run calculation - result, node = run_get_node(LammpsOptimizeCalculation, **inputs) - print("results:", result) - print("node:", node) - - # submit to deamon - # submit(LammpsOptimizeCalculation, **inputs) diff --git a/examples/launch_lammps_base.py b/examples/launch_lammps_base.py new file mode 100644 index 0000000..c76bb2b --- /dev/null +++ b/examples/launch_lammps_base.py @@ -0,0 +1,213 @@ +""" +Sets up an example for the calculation of bcc Fe using ``aiida-lammps``. +""" +from aiida import orm +from aiida.common.extendeddicts import AttributeDict +from aiida.engine import submit +from aiida.plugins import CalculationFactory +import numpy as np + +from aiida_lammps.data.lammps_potential import LammpsPotentialData + + +def generate_structure() -> orm.StructureData: + """ + Generates the structure for the calculation. + + It will create a bcc structure in a square lattice. + + :return: structure to be used in the calculation + :rtype: orm.StructureData + """ + + cell = [ + [2.848116, 0.000000, 0.000000], + [0.000000, 2.848116, 0.000000], + [0.000000, 0.000000, 2.848116], + ] + + positions = [ + (0.0000000, 0.0000000, 0.0000000), + (0.5000000, 0.5000000, 0.5000000), + ] + fractional = True + + symbols = ["Fe", "Fe"] + names = ["Fe1", "Fe2"] + + structure = orm.StructureData(cell=cell) + for position, symbol, name in zip(positions, symbols, names): + if fractional: + position = np.dot(position, cell).tolist() + structure.append_atom(position=position, symbols=symbol, name=name) + + return structure + + +def generate_potential() -> LammpsPotentialData: + """ + Generate the potential to be used in the calculation. + + Takes a potential form OpenKIM and stores it as a LammpsPotentialData object. + + :return: potential to do the calculation + :rtype: LammpsPotentialData + """ + + potential_parameters = { + "species": ["Fe"], + "atom_style": "atomic", + "pair_style": "eam/fs", + "units": "metal", + "extra_tags": { + "content_origin": "NIST IPRP: https: // www.ctcms.nist.gov/potentials/Fe.html", + "content_other_locations": None, + "data_method": "unknown", + "description": """This Fe EAM potential parameter file is from the NIST repository, + \"Fe_2.eam.fs\" as of the March 9, 2009 update. + It is similar to \"Fe_mm.eam.fs\" in the LAMMPS distribution dated 2007-06-11, + but gives different results for very small interatomic distances + (The LAMMPS potential is in fact the deprecated potential referred to in the March 9, + 2009 update on the NIST repository). + The file header includes a note from the NIST contributor: + \"The potential was taken from v9_4_bcc (in C:\\SIMULATION.MD\\Fe\\Results\\ab_initio+Interstitials)\" + """, + "developer": ["Ronald E. Miller"], + "disclaimer": """According to the developer Giovanni Bonny + (as reported by the NIST IPRP), this potential was not stiffened and cannot + be used in its present form for collision cascades. + """, + "properties": None, + "publication_year": 2018, + "source_citations": [ + { + "abstract": None, + "author": "Mendelev, MI and Han, S and Srolovitz, DJ and Ackland, GJ and Sun, DY and Asta, M", + "doi": "10.1080/14786430310001613264", + "journal": "{Phil. Mag.}", + "number": "{35}", + "pages": "{3977-3994}", + "recordkey": "MO_546673549085_000a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "{Development of new interatomic potentials appropriate for crystalline and liquid iron}", + "volume": "{83}", + "year": "{2003}", + } + ], + "title": "EAM potential (LAMMPS cubic hermite tabulation) for Fe developed by Mendelev et al. (2003) v000", + }, + } + + potential = LammpsPotentialData.get_or_create( + source="Fe_2.eam.fs", + **potential_parameters, + ) + + return potential + + +def main( + parameters: orm.Dict, + structure: orm.StructureData, + potential: LammpsPotentialData, + options: AttributeDict, + code: orm.Code, +) -> orm.Node: + """ + Submission of the calculation for an MD run in ``LAMMPS``. + + :param parameters: calculation parameters to control the ``LAMMPS`` calculation + :type parameters: orm.Dict + :param structure: structure to be used in the calculation + :type structure: orm.StructureData + :param potential: potential to be used in the calculation + :type potential: LammpsPotentialData + :param options: options to control the submission parameters + :type options: AttributeDict + :param code: code describing the ``LAMMPS`` calculation + :type code: orm.Code + :return: node containing the ``LAMMPS`` calculation + :rtype: orm.Node + """ + + calculation = CalculationFactory("lammps.base") + + builder = calculation.get_builder() + builder.code = code + builder.structure = structure + builder.parameters = parameters + builder.potential = potential + builder.metadata.options = options + + node = submit(calculation, **builder) + + return node + + +if __name__ == "__main__": + + STRUCTURE = generate_structure() + POTENTIAL = generate_potential() + CODE = orm.load_code("my_lammps_code") + OPTIONS = AttributeDict() + OPTIONS.resources = AttributeDict() + # Total number of mpi processes + OPTIONS.resources.tot_num_mpiprocs = 2 + # Name of the parallel environment + OPTIONS.resources.parallel_env = "mpi" + # Maximum allowed execution time in seconds + OPTIONS.max_wallclock_seconds = 18000 + # Whether to run in parallel + OPTIONS.withmpi = True + # Set the slot type for the calculation + OPTIONS.custom_scheduler_commands = "#$ -l slot_type=execute\n#$ -l exclusive=true" + + _parameters = AttributeDict() + _parameters.control = AttributeDict() + _parameters.control.units = "metal" + _parameters.control.timestep = 1e-5 + _parameters.compute = { + "pe/atom": [{"type": [{"keyword": " ", "value": " "}], "group": "all"}], + "ke/atom": [{"type": [{"keyword": " ", "value": " "}], "group": "all"}], + "stress/atom": [{"type": ["NULL"], "group": "all"}], + "pressure": [{"type": ["thermo_temp"], "group": "all"}], + } + _parameters.md = { + "integration": { + "style": "npt", + "constraints": { + "temp": [300, 300, 100], + "iso": [0.0, 0.0, 1000.0], + }, + }, + "max_number_steps": 5000, + "velocity": [{"create": {"temp": 300}, "group": "all"}], + } + _parameters.structure = {"atom_style": "atomic"} + _parameters.potential = {} + _parameters.thermo = { + "printing_rate": 100, + "thermo_printing": { + "step": True, + "pe": True, + "ke": True, + "press": True, + "pxx": True, + "pyy": True, + "pzz": True, + }, + } + _parameters.dump = {"dump_rate": 1000} + + PARAMETERS = orm.Dict(dict=_parameters) + + submission_node = main( + structure=STRUCTURE, + potential=POTENTIAL, + parameters=PARAMETERS, + options=OPTIONS, + code=CODE, + ) + + print(f"Calculation node: {submission_node}") diff --git a/examples/launch_lammps_combinate.py b/examples/launch_lammps_combinate.py deleted file mode 100644 index c29e99d..0000000 --- a/examples/launch_lammps_combinate.py +++ /dev/null @@ -1,110 +0,0 @@ -# This calculation requires also phonopy plugin to work - -from aiida.common.extendeddicts import AttributeDict -from aiida.engine import run_get_node -from aiida.orm import Code, Dict, StructureData -from aiida.plugins import CalculationFactory -import numpy as np - -if __name__ == "__main__": - - from aiida import load_profile # noqa: F401 - - load_profile() - - codename = "lammps_combinate@stern" - - ############################ - # Define input parameters # - ############################ - - a = 5.404 - cell = [[a, 0, 0], [0, a, 0], [0, 0, a]] - - symbols = ["Si"] * 8 - scaled_positions = [ - (0.875, 0.875, 0.875), - (0.875, 0.375, 0.375), - (0.375, 0.875, 0.375), - (0.375, 0.375, 0.875), - (0.125, 0.125, 0.125), - (0.125, 0.625, 0.625), - (0.625, 0.125, 0.625), - (0.625, 0.625, 0.125), - ] - - structure = StructureData(cell=cell) - positions = np.dot(scaled_positions, cell) - - for i, scaled_position in enumerate(scaled_positions): - structure.append_atom( - position=np.dot(scaled_position, cell).tolist(), symbols=symbols[i] - ) - - structure.store() - - # Silicon(C) Tersoff - tersoff_si = { - "Si Si Si ": "3.0 1.0 1.7322 1.0039e5 16.218 -0.59826 0.78734 1.0999e-6 1.7322 471.18 2.85 0.15 2.4799 1830.8" - } - - potential = {"pair_style": "tersoff", "data": tersoff_si} - - dynaphopy_parameters = { - "supercell": [[2, 0, 0], [0, 2, 0], [0, 0, 2]], - "primitive": [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]], - "mesh": [40, 40, 40], - "md_commensurate": False, - "md_supercell": [2, 2, 2], - } - - from aiida.orm import load_node - - force_constants = load_node( - 38 - ) # Loads node that contains the harmonic force constants (Array data) - - machine = {"num_machines": 1, "parallel_env": "mpi*", "tot_num_mpiprocs": 16} - - parameters_md = { - "timestep": 0.001, - "temperature": 300, - "thermostat_variable": 0.5, - "equilibrium_steps": 2000, - "total_steps": 2000, - "dump_rate": 1, - } - - CombinateCalculation = CalculationFactory("lammps.force") - inputs = CombinateCalculation.get_builder() - - # Computer options - options = AttributeDict() - options.account = "" - options.qos = "" - options.resources = { - "num_machines": 1, - "num_mpiprocs_per_machine": 1, - "parallel_env": "localmpi", - "tot_num_mpiprocs": 1, - } - # options.queue_name = 'iqtc04.q' - options.max_wallclock_seconds = 3600 - inputs.metadata.options = options - - # Setup code - inputs.code = Code.get_from_string(codename) - - # setup nodes - inputs.structure = structure - inputs.potential = Dict(dict=potential) - inputs.force_constants(force_constants) - inputs.parameters_dynaphopy(Dict(dict=dynaphopy_parameters)) - - # run calculation - result, node = run_get_node(CombinateCalculation, **inputs) - print("results:", result) - print("node:", node) - - # submit to deamon - # submit(LammpsOptimizeCalculation, **inputs) diff --git a/pyproject.toml b/pyproject.toml index 653cf83..a765e3c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -10,7 +10,7 @@ force_sort_within_sections = true no_lines_before = ["LOCALFOLDER"] # Configure isort to work without access to site-packages -known_first_party = ["aiida_lammos"] +known_first_party = ["aiida_lammps"] # Settings for Black compatibility profile = "black" diff --git a/setup.json b/setup.json index ad66f20..1e3fdf4 100644 --- a/setup.json +++ b/setup.json @@ -18,7 +18,7 @@ ], "python_requires": ">=3.6", "install_requires": [ - "aiida-core>=1.4.0,<2.0.0", + "aiida-core[atomic-tools]>=1.4.0,<2.0.0", "psycopg2-binary<2.9", "ase>=3.12.0,<4.0.0", "importlib_resources", @@ -31,22 +31,23 @@ "include_package_data": true, "entry_points": { "aiida.calculations": [ + "lammps.base = aiida_lammps.calculations.lammps.base:BaseLammpsCalculation", "lammps.combinate = aiida_lammps.calculations.lammps.combinate:CombinateCalculation", "lammps.force = aiida_lammps.calculations.lammps.force:ForceCalculation", "lammps.md = aiida_lammps.calculations.lammps.md:MdCalculation", "lammps.md.multi = aiida_lammps.calculations.lammps.md_multi:MdMultiCalculation", - "lammps.optimize = aiida_lammps.calculations.lammps.optimize:OptimizeCalculation", - "dynaphopy = aiida_lammps.calculations.dynaphopy: DynaphopyCalculation" + "lammps.optimize = aiida_lammps.calculations.lammps.optimize:OptimizeCalculation" ], "aiida.parsers": [ + "lammps.base = aiida_lammps.parsers.lammps.lammps_parser:LAMMPSBaseParser", "lammps.force = aiida_lammps.parsers.lammps.force:ForceParser", "lammps.md = aiida_lammps.parsers.lammps.md:MdParser", "lammps.md.multi = aiida_lammps.parsers.lammps.md_multi:MdMultiParser", - "lammps.optimize = aiida_lammps.parsers.lammps.optimize:OptimizeParser", - "dynaphopy = aiida_lammps.parsers.dynaphopy: DynaphopyParser" + "lammps.optimize = aiida_lammps.parsers.lammps.optimize:OptimizeParser" ], "aiida.data": [ "lammps.potential = aiida_lammps.data.potential:EmpiricalPotential", + "lammps.lammps_potential = aiida_lammps.data.lammps_potential:LammpsPotentialData", "lammps.trajectory = aiida_lammps.data.trajectory:LammpsTrajectory" ], "lammps.potentials": [ @@ -66,16 +67,14 @@ "pytest-timeout", "pytest-regressions" ], - "code_style": [ - "pre-commit~=2.6" + "pre-commit": [ + "aiida-core[pre-commit]>=1.4.0,<2.0.0" ], "docs": [ "myst-parser~=0.15.0", "sphinx-external-toc", + "sphinx-copybutton", "furo" - ], - "phonopy": [ - "dynaphopy" ] } } diff --git a/setup.py b/setup.py index a607dbb..485544e 100644 --- a/setup.py +++ b/setup.py @@ -1,18 +1,22 @@ #!/usr/bin/env python - -from __future__ import absolute_import - +"""Define the setup for the `aiida-lammps` plugin.""" import json from setuptools import find_packages, setup if __name__ == "__main__": - with open("setup.json", "r") as info: - kwargs = json.load(info) + FILENAME_SETUP_JSON = "setup.json" + FILENAME_DESCRIPTION = "README.md" + + with open(FILENAME_SETUP_JSON, "r") as handle: + setup_json = json.load(handle) + + with open(FILENAME_DESCRIPTION, "r") as handle: + description = handle.read() setup( packages=find_packages(), - long_description=open("README.md").read(), + long_description=description, long_description_content_type="text/markdown", - **kwargs + **setup_json, ) diff --git a/aiida_lammps/tests/__init__.py b/tests/__init__.py similarity index 100% rename from aiida_lammps/tests/__init__.py rename to tests/__init__.py diff --git a/aiida_lammps/tests/input_files/__init__.py b/tests/input_files/__init__.py similarity index 100% rename from aiida_lammps/tests/input_files/__init__.py rename to tests/input_files/__init__.py diff --git a/tests/input_files/parameters/FeW_MO_737567242631_000.eam.alloy.yaml b/tests/input_files/parameters/FeW_MO_737567242631_000.eam.alloy.yaml new file mode 100644 index 0000000..6596b34 --- /dev/null +++ b/tests/input_files/parameters/FeW_MO_737567242631_000.eam.alloy.yaml @@ -0,0 +1,30 @@ +species: ["Fe", "W"] +atom_style: "atomic" +pair_style: "eam/alloy" +units: "metal" +extra_tags: + content_origin: "NIST IPRP (https://www.ctcms.nist.gov/potentials/Fe.html#Fe-W)" + content_other_locations: Null + data_method: "unknown" + description: "EAM potential for the Fe-W system developed by Bonny et al. (2013)." + developer: ["Ellad Tadmor"] + disclaimer: "According to the developer Giovanni Bonny (as reported by the NIST IPRP), this potential was not stiffened and cannot be used in its present form for collision cascades." + properties: Null + publication_year: 2018 + source_citations: [ + { + "abstract": "Reduced activation steels are considered as structural materials for future fusion reactors. Besides iron and the main alloying element chromium, these steels contain other minor alloying elements, typically tungsten, vanadium and tantalum. In this work we study the impact of chromium and tungsten, being major alloying elements of ferritic Fe–Cr–W-based steels, on the stability and mobility of vacancy defects, typically formed under irradiation in collision cascades. For this purpose, we perform ab initio calculations, develop a many-body interatomic potential (EAM formalism) for large-scale calculations, validate the potential and apply it using an atomistic kinetic Monte Carlo method to characterize the lifetime and diffusivity of vacancy clusters. To distinguish the role of Cr and W we perform atomistic kinetic Monte Carlo simulations in Fe–Cr, Fe–W and Fe–Cr–W alloys. Within the limitation of transferability of the potentials it is found that both Cr and W enhance the diffusivity of vacancy clusters, while only W strongly reduces their lifetime. The cluster lifetime reduction increases with W concentration and saturates at about 1–2 at.%. The obtained results imply that W acts as an efficient ‘breaker’ of small migrating vacancy clusters and therefore the short-term annealing process of cascade debris is modified by the presence of W, even in small concentrations.", + "author": "Bonny, G and Castin, N and Bullens, J and Bakaev, A and Klaver, T C P and Terentyev, D", + "doi": "10.1088/0953-8984/25/31/315401", + "journal": "Journal of Physics: Condensed Matter", + "number": "31", + "pages": "315401", + "recordkey": "MO_737567242631_000a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "On the mobility of vacancy clusters in reduced activation steels: an atomistic study in the {Fe}-{Cr}-{W} model alloy", + "volume": "25", + "year": "2013" + } + ] + title: "EAM potential (LAMMPS cubic hermite tabulation) for the Fe-W system developed by Bonny et al. (2013) v000" diff --git a/tests/input_files/parameters/Fe_MO_137964310702_004.tersoff.yaml b/tests/input_files/parameters/Fe_MO_137964310702_004.tersoff.yaml new file mode 100644 index 0000000..30fb7dd --- /dev/null +++ b/tests/input_files/parameters/Fe_MO_137964310702_004.tersoff.yaml @@ -0,0 +1,30 @@ +species: ["Fe"] +atom_style: "atomic" +pair_style: "tersoff" +units: "metal" +extra_tags: + content_origin: Null + content_other_locations: Null + data_method: "unknown" + description: "Tersoff-style three-body potential for bcc and fcc iron by Müller, Erhart, and Albe." + developer: ["Michael Müller", "Paul Erhart", "Karsten Albe"] + disclaimer: Null + properties: Null + publication_year: 2021 + source_citations: [ + { + "author": "Michael M{\\\"u}ller and Paul Erhart and Karsten Albe", + "doi": "10.1088/0953-8984/19/32/326220", + "journal": "Journal of Physics: Condensed Matter", + "number": "32", + "pages": "326220", + "recordkey": "MO_137964310702_004a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Analytic bond-order potential for bcc and fcc iron---comparison with established embedded-atom method potentials", + "volume": "19", + "year": "2007", + } + ] + title: "Tersoff-style three-body potential for bcc and fcc Fe developed by Müller, Erhart, and Albe (2007) v004" + diff --git a/tests/input_files/parameters/Fe_MO_331285495617_004.morse.yaml b/tests/input_files/parameters/Fe_MO_331285495617_004.morse.yaml new file mode 100644 index 0000000..6a7e8e1 --- /dev/null +++ b/tests/input_files/parameters/Fe_MO_331285495617_004.morse.yaml @@ -0,0 +1,32 @@ +species: ["Fe"] +atom_style: "atomic" +pair_style: "morse" +units: "metal" +extra_tags: + content_origin: Null + content_other_locations: Null + data_method: "unknown" + description: "This is a Fe Morse Model Parameterization by Girifalco and Weizer (1959) using a low-accuracy cutoff distance. The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals. This shows that the Morse function can be applied validly to problems involving any type of deformation of the cubic metals." + developer: ["Ryan S. Elliott"] + disclaimer: "According to the developer Giovanni Bonny (as reported by the NIST IPRP), this potential was not stiffened and cannot be used in its present form for collision cascades." + properties: Null + publication_year: 2020 + source_citations: [ + { + "author": "Girifalco, L. A. and Weizer, V. G.", + "doi": "10.1103/PhysRev.114.687", + "issue": "3", + "journal": "Physical Review", + "month": "May", + "numpages": "0", + "pages": "687--690", + "publisher": "American Physical Society", + "recordkey": "MO_331285495617_004a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Application of the {M}orse Potential Function to Cubic Metals", + "volume": "114", + "year": "1959", + } + ] + title: "Morse potential (shifted) for Fe by Girifalco and Weizer (1959) using a low-accuracy cutoff distance v004" diff --git a/tests/input_files/parameters/Fe_MO_492310898779_001.meam.yaml b/tests/input_files/parameters/Fe_MO_492310898779_001.meam.yaml new file mode 100644 index 0000000..23ba559 --- /dev/null +++ b/tests/input_files/parameters/Fe_MO_492310898779_001.meam.yaml @@ -0,0 +1,31 @@ +species: ["Fe"] +atom_style: "atomic" +pair_style: "meam" +units: "metal" +extra_tags: + content_origin: "NIST IPRP (https://www.ctcms.nist.gov/potentials/Fe.html)" + content_other_locations: Null + data_method: "unknown" + description: "In this paper, molecular dynamics (MD) simulations based on the modified-embedded atom method (MEAM) and a phase-field crystal (PFC) model are utilized to quantitatively investigate the solid-liquid properties of Fe. A set of second nearest-neighbor MEAM parameters for high-temperature applications are developed for Fe, and the solid-liquid coexisting approach is utilized in MD simulations to accurately calculate the melting point, expansion in melting, latent heat, and solid-liquid interface free energy, and surface anisotropy. The required input properties to determine the PFC model parameters, such as liquid structure factor and fluctuations of atoms in the solid, are also calculated from MD simulations. The PFC parameters are calculated utilizing an iterative procedure from the inputs of MD simulations. The solid-liquid interface free energy and surface anisotropy are calculated using the PFC simulations. Very good agreement is observed between the results of our calculations from MEAM-MD and PFC simulations and the available modeling and experimental results in the literature. As an application of the developed model, the grain boundary free energy of Fe is calculated using the PFC model and the results are compared against experiments." + developer: ["Ebrahim Asadi", "Mohsen Asle Zaeem", "Sasan Nouranian", "Michael I. Baskes"] + disclaimer: Null + properties: Null + publication_year: 2021 + source_citations: [ + { + "author": "Asadi, E. and Zaeem, M. A. and Nouranian, S. and Baskes, M. I.", + "doi": "10.1103/PhysRevB.91.024105", + "journal": "Phys. Rev. B", + "month": "Jan", + "note": "", + "number": "", + "pages": "024105", + "recordkey": "MO_492310898779_001a", + "recordprimary": "recordprimary", + "recordtype": "article", + "title": "Quantitative modeling of the equilibration of two-phase solid-liquid {F}e by atomistic simulations on diffusive time scales", + "volume": "91", + "year": "2015", + } + ] + title: "MEAM potential for Fe developed by Asadi et al. (2015) v001" diff --git a/tests/input_files/parsers/aiida_lammps.yaml b/tests/input_files/parsers/aiida_lammps.yaml new file mode 100644 index 0000000..be4057f --- /dev/null +++ b/tests/input_files/parsers/aiida_lammps.yaml @@ -0,0 +1,16 @@ +#Final results +final_step: 5000 +final_pe: -17.5141924945569 +final_ke: 0.0636082860772328 +final_press: -61353.82560727 +final_pxx: -57340.4525179122 +final_pyy: -63702.6536853082 +final_pzz: -63018.3706185898 +final_etotal: -17.4505842084796 +final_c_pressure_all_aiida: -61353.82560727 +final_c_pressure_all_aiida_1: -57340.4525179122 +final_c_pressure_all_aiida_2: -63702.6536853082 +final_c_pressure_all_aiida_3: -63018.3706185898 +final_c_pressure_all_aiida_4: -1602.11196923013 +final_c_pressure_all_aiida_5: -3438.00514080948 +final_c_pressure_all_aiida_6: 873.607919841187 diff --git a/tests/input_files/parsers/log.lammps b/tests/input_files/parsers/log.lammps new file mode 100644 index 0000000..b35020a --- /dev/null +++ b/tests/input_files/parsers/log.lammps @@ -0,0 +1,193 @@ +LAMMPS (19 Jul 2019) +#------------------------Start of the Control information------------------------# +clear +units metal +newton on +timestep 1e-05 +#-------------------------End of the Control information-------------------------# +#-----------------------Start of the Structure information-----------------------# +box tilt small +dimension 3 +boundary p p p +atom_style atomic +read_data temp.structure + triclinic box = (0 0 0) to (3.6 3.6 3.6) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 4 atoms + read_data CPU = 0.000927289 secs +#------------------------End of the Structure information------------------------# +#-------------------------Start of Potential information-------------------------# +pair_style eam/alloy +pair_coeff * * EAM_WCo.txt Co +#--------------------------End of Potential information--------------------------# +#--------------------------Start of the Fix information--------------------------# +fix box_relax_all_aiida all box/relax iso 0.0 vmax 0.001 +#---------------------------End of the Fix information---------------------------# +#------------------------Start of the Compute information------------------------# +compute pe_atom_all_aiida all pe/atom +compute ke_atom_all_aiida all ke/atom +compute stress_atom_all_aiida all stress/atom NULL +compute pressure_all_aiida all pressure thermo_temp +#-------------------------End of the Compute information-------------------------# +#------------------------Start of the Thermo information-------------------------# +thermo_style custom step pe ke press pxx pyy pzz etotal c_pressure_all_aiida c_pressure_all_aiida[1] c_pressure_all_aiida[2] c_pressure_all_aiida[3] c_pressure_all_aiida[4] c_pressure_all_aiida[5] c_pressure_all_aiida[6] +thermo 100 +#-------------------------End of the Thermo information--------------------------# +#-------------------------Start of the Dump information--------------------------# +dump aiida all custom 1000 temp.dump id type element x y z c_pe_atom_all_aiida c_ke_atom_all_aiida c_stress_atom_all_aiida[1] c_stress_atom_all_aiida[2] c_stress_atom_all_aiida[3] c_stress_atom_all_aiida[4] c_stress_atom_all_aiida[5] c_stress_atom_all_aiida[6] +#--------------------------End of the Dump information---------------------------# +#--------------------------Start of the MD information---------------------------# +fix npt_all_aiida all npt temp 300 300 100 iso 0.0 0.0 1000.0 +velocity all create 300 4261 +reset_timestep 0 +run_style verlet +run 5000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.1287 + ghost atom cutoff = 8.1287 + binsize = 4.06435, bins = 1 1 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.114 | 6.114 | 6.114 Mbytes +Step PotEng KinEng Press Pxx Pyy Pzz TotEng c_pressure_all_aiida c_pressure_all_aiida[1] c_pressure_all_aiida[2] c_pressure_all_aiida[3] c_pressure_all_aiida[4] c_pressure_all_aiida[5] c_pressure_all_aiida[6] + 0 -17.566918 0.11633413 -65748.203 -65784.86 -66151.806 -65307.943 -17.450584 -65748.203 -65784.86 -66151.806 -65307.943 -968.80346 -1835.8858 -293.61095 + 100 -17.566649 0.1160651 -65722.241 -65754.123 -66129.949 -65282.65 -17.450584 -65722.241 -65754.123 -66129.949 -65282.65 -973.77775 -1846.5829 -291.26981 + 200 -17.565845 0.11526118 -65642.472 -65658.395 -66064.381 -65204.64 -17.450584 -65642.472 -65658.395 -66064.381 -65204.64 -989.84677 -1879.7798 -286.53978 + 300 -17.564514 0.11393034 -65509.278 -65503.521 -65950.108 -65074.203 -17.450584 -65509.278 -65503.521 -65950.108 -65074.203 -1013.207 -1928.6061 -279.42196 + 400 -17.562669 0.11208533 -65326.317 -65286.71 -65799.706 -64892.536 -17.450584 -65326.317 -65286.71 -65799.706 -64892.536 -1046.2195 -2006.3727 -266.3884 + 500 -17.56033 0.10974542 -65103.285 -65015.784 -65618.122 -64675.948 -17.450584 -65103.285 -65015.784 -65618.122 -64675.948 -1090.1711 -2099.9919 -252.56792 + 600 -17.557518 0.10693394 -64826.512 -64691.917 -65387.371 -64400.247 -17.450584 -64826.512 -64691.917 -65387.371 -64400.247 -1142.3624 -2210.0802 -232.78862 + 700 -17.554263 0.10367882 -64503.92 -64308.09 -65112.822 -64090.848 -17.450584 -64503.92 -64308.09 -65112.822 -64090.848 -1202.5624 -2334.5663 -209.76166 + 800 -17.550597 0.10001284 -64142.907 -63875.853 -64817.895 -63734.973 -17.450584 -64142.907 -63875.853 -64817.895 -63734.973 -1269.4545 -2484.8578 -192.78731 + 900 -17.546557 0.095973035 -63750.598 -63403.29 -64494.735 -63353.771 -17.450584 -63750.598 -63403.29 -64494.735 -63353.771 -1340.536 -2643.9747 -159.40609 + 1000 -17.542184 0.091600017 -63327.213 -62897.264 -64147.856 -62936.518 -17.450584 -63327.213 -62897.264 -64147.856 -62936.518 -1420.5687 -2825.0555 -133.43268 + 1100 -17.537523 0.086938814 -62875.8 -62354.227 -63772.241 -62500.93 -17.450584 -62875.8 -62354.227 -63772.241 -62500.93 -1509.9058 -3016.8779 -104.75164 + 1200 -17.53262 0.082035633 -62399.47 -61772.191 -63382.067 -62044.153 -17.450584 -62399.47 -61772.191 -63382.067 -62044.153 -1605.6126 -3214.2974 -63.488505 + 1300 -17.527525 0.076941123 -61903.337 -61164.532 -62983.744 -61561.734 -17.450584 -61903.337 -61164.532 -62983.744 -61561.734 -1702.6985 -3426.0733 -29.939054 + 1400 -17.522291 0.07170639 -61400.828 -60545.49 -62570.113 -61086.882 -17.450584 -61400.828 -60545.49 -62570.113 -61086.882 -1797.4703 -3640.8729 11.959351 + 1500 -17.516969 0.066385324 -60887.133 -59915.081 -62146.795 -60599.524 -17.450584 -60887.133 -59915.081 -62146.795 -60599.524 -1899.5853 -3863.7463 46.12708 + 1600 -17.511616 0.061031577 -60367.33 -59266.038 -61731.744 -60104.208 -17.450584 -60367.33 -59266.038 -61731.744 -60104.208 -2009.7436 -4097.8181 84.02951 + 1700 -17.506284 0.055699954 -59868.782 -58638.395 -61331.629 -59636.322 -17.450584 -59868.782 -58638.395 -61331.629 -59636.322 -2107.7149 -4317.7541 123.82406 + 1800 -17.501029 0.050444596 -59362.151 -57993.969 -60927.564 -59164.919 -17.450584 -59362.151 -57993.969 -60927.564 -59164.919 -2211.7169 -4554.8479 171.60175 + 1900 -17.495902 0.045318363 -58877.72 -57368.606 -60540.936 -58723.618 -17.450584 -58877.72 -57368.606 -60540.936 -58723.618 -2314.4932 -4777.1136 214.5613 + 2000 -17.490958 0.040373412 -58418.833 -56768.255 -60185.526 -58302.719 -17.450584 -58418.833 -56768.255 -60185.526 -58302.719 -2406.5373 -4996.5813 259.87776 + 2100 -17.486244 0.03565954 -57973.735 -56177.276 -59838.529 -57905.4 -17.450584 -57973.735 -56177.276 -59838.529 -57905.4 -2506.9093 -5212.599 301.047 + 2200 -17.481807 0.031223281 -57559.197 -55615.466 -59518.743 -57543.382 -17.450584 -57559.197 -55615.466 -59518.743 -57543.382 -2601.0953 -5421.0642 343.15566 + 2300 -17.477692 0.027107811 -57177.922 -55086.132 -59230.515 -57217.119 -17.450584 -57177.922 -55086.132 -59230.515 -57217.119 -2689.3863 -5614.3659 383.75555 + 2400 -17.473937 0.023353261 -56832.654 -54591.523 -58982.191 -56924.249 -17.450584 -56832.654 -54591.523 -58982.191 -56924.249 -2770.4013 -5792.4258 427.0859 + 2500 -17.470579 0.019995313 -56532.563 -54144.199 -58772.925 -56680.565 -17.450584 -56532.563 -54144.199 -58772.925 -56680.565 -2843.1766 -5952.0682 470.07769 + 2600 -17.467649 0.017064736 -56277.079 -53740.328 -58599.938 -56490.971 -17.450584 -56277.079 -53740.328 -58599.938 -56490.971 -2909.2129 -6106.7562 513.74034 + 2700 -17.465171 0.014587164 -56066.19 -53383.566 -58461.976 -56353.03 -17.450584 -56066.19 -53383.566 -58461.976 -56353.03 -2966.8603 -6245.5532 553.72762 + 2800 -17.463167 0.012582962 -55896.669 -53070.921 -58360.328 -56258.758 -17.450584 -55896.669 -53070.921 -58360.328 -56258.758 -3015.1991 -6361.9889 592.58331 + 2900 -17.461651 0.011066833 -55773.504 -52806.909 -58301.571 -56212.032 -17.450584 -55773.504 -52806.909 -58301.571 -56212.032 -3052.7787 -6456.9952 631.23948 + 3000 -17.460632 0.010047783 -55702.238 -52599.181 -58289.794 -56217.739 -17.450584 -55702.238 -52599.181 -58289.794 -56217.739 -3081.3004 -6532.8565 668.98523 + 3100 -17.460113 0.0095290234 -55683.144 -52449.653 -58323.758 -56276.019 -17.450584 -55683.144 -52449.653 -58323.758 -56276.019 -3100.3668 -6586.8159 704.65606 + 3200 -17.460092 0.0095079893 -55714.062 -52356.719 -58400.186 -56385.281 -17.450584 -55714.062 -52356.719 -58400.186 -56385.281 -3110.3233 -6617.0255 737.47145 + 3300 -17.460561 0.0099764599 -55790.896 -52316.485 -58514.702 -56541.5 -17.450584 -55790.896 -52316.485 -58514.702 -56541.5 -3109.387 -6622.1633 768.94265 + 3400 -17.461505 0.010920514 -55913.553 -52328.42 -58667.601 -56744.637 -17.450584 -55913.553 -52328.42 -58667.601 -56744.637 -3096.6654 -6602.9764 798.69664 + 3500 -17.462905 0.012320813 -56082.386 -52393.097 -58860.233 -56993.828 -17.450584 -56082.386 -52393.097 -58860.233 -56993.828 -3074.4264 -6558.6664 826.33739 + 3600 -17.464737 0.014153044 -56291.02 -52505.511 -59084.583 -57282.966 -17.450584 -56291.02 -52505.511 -59084.583 -57282.966 -3040.143 -6488.8504 852.20247 + 3700 -17.466973 0.016388377 -56534.272 -52661.722 -59333.495 -57607.598 -17.450584 -56534.272 -52661.722 -59333.495 -57607.598 -2992.1027 -6396.3687 874.25483 + 3800 -17.469578 0.018993758 -56816.58 -52868.378 -59615.561 -57965.8 -17.450584 -56816.58 -52868.378 -59615.561 -57965.8 -2938.4127 -6282.6641 893.64441 + 3900 -17.472516 0.021932223 -57127.885 -53112.008 -59918.41 -58353.235 -17.450584 -57127.885 -53112.008 -59918.41 -58353.235 -2868.0842 -6144.7654 910.86491 + 4000 -17.475748 0.025163917 -57465.334 -53391.109 -60239.845 -58765.048 -17.450584 -57465.334 -53391.109 -60239.845 -58765.048 -2787.7635 -5982.3773 923.71121 + 4100 -17.47923 0.028645661 -57835.844 -53716.885 -60594.588 -59196.059 -17.450584 -57835.844 -53716.885 -60594.588 -59196.059 -2706.1349 -5803.4791 930.467 + 4200 -17.482917 0.032332943 -58209.434 -54051.25 -60942.379 -59634.672 -17.450584 -58209.434 -54051.25 -60942.379 -59634.672 -2609.2979 -5602.2594 938.7493 + 4300 -17.486764 0.036179331 -58606.366 -54427.092 -61307.319 -60084.686 -17.450584 -58606.366 -54427.092 -61307.319 -60084.686 -2504.5335 -5376.6296 942.39362 + 4400 -17.490721 0.040137034 -59013.13 -54821.768 -61673.772 -60543.849 -17.450584 -59013.13 -54821.768 -61673.772 -60543.849 -2392.4523 -5143.5767 946.14865 + 4500 -17.494743 0.044158855 -59416.013 -55226.984 -62032.966 -60988.088 -17.450584 -59416.013 -55226.984 -62032.966 -60988.088 -2276.0218 -4886.8546 938.31417 + 4600 -17.498782 0.048197656 -59823.98 -55646.686 -62394.421 -61430.833 -17.450584 -59823.98 -55646.686 -62394.421 -61430.833 -2147.8132 -4616.0028 931.58329 + 4700 -17.50279 0.052206157 -60228.539 -56074.321 -62749.479 -61861.817 -17.450584 -60228.539 -56074.321 -62749.479 -61861.817 -2019.3263 -4334.9878 925.58857 + 4800 -17.506723 0.056139255 -60616.181 -56496.14 -63084.235 -62268.168 -17.450584 -60616.181 -56496.14 -63084.235 -62268.168 -1884.7159 -4043.8155 908.07387 + 4900 -17.510538 0.059953842 -60998.054 -56926.184 -63403.866 -62664.111 -17.450584 -60998.054 -56926.184 -63403.866 -62664.111 -1744.5319 -3741.0193 900.0349 + 5000 -17.514192 0.063608286 -61353.826 -57340.453 -63702.654 -63018.371 -17.450584 -61353.826 -57340.453 -63702.654 -63018.371 -1602.112 -3438.0051 873.60792 +Loop time of 0.110005 on 1 procs for 5000 steps with 4 atoms + +Performance: 39.271 ns/day, 0.611 hours/ns, 45452.422 timesteps/s +99.4% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.078086 | 0.078086 | 0.078086 | 0.0 | 70.98 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.017121 | 0.017121 | 0.017121 | 0.0 | 15.56 +Output | 0.0019105 | 0.0019105 | 0.0019105 | 0.0 | 1.74 +Modify | 0.0082054 | 0.0082054 | 0.0082054 | 0.0 | 7.46 +Other | | 0.004682 | | | 4.26 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 662 ave 662 max 662 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 400 ave 400 max 400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 400 +Ave neighs/atom = 100 +Neighbor list builds = 0 +Dangerous builds = 0 +#---------------------------End of the MD information----------------------------# +#--------------------Start of the Final Variables information--------------------# +variable final_step equal step +variable final_pe equal pe +variable final_ke equal ke +variable final_press equal press +variable final_pxx equal pxx +variable final_pyy equal pyy +variable final_pzz equal pzz +variable final_etotal equal etotal +variable final_c_pressure_all_aiida equal c_pressure_all_aiida +variable final_c_pressure_all_aiida_1 equal c_pressure_all_aiida[1] +variable final_c_pressure_all_aiida_2 equal c_pressure_all_aiida[2] +variable final_c_pressure_all_aiida_3 equal c_pressure_all_aiida[3] +variable final_c_pressure_all_aiida_4 equal c_pressure_all_aiida[4] +variable final_c_pressure_all_aiida_5 equal c_pressure_all_aiida[5] +variable final_c_pressure_all_aiida_6 equal c_pressure_all_aiida[6] +#---------------------End of the Final Variables information---------------------# +#---------------Start of the Printing Final Variables information----------------# +print "#Final results" file aiida_lammps.yaml +#Final results +print "final_step: ${final_step}" append aiida_lammps.yaml +final_step: 5000 +print "final_pe: ${final_pe}" append aiida_lammps.yaml +final_pe: -17.5141924945569 +print "final_ke: ${final_ke}" append aiida_lammps.yaml +final_ke: 0.0636082860772328 +print "final_press: ${final_press}" append aiida_lammps.yaml +final_press: -61353.82560727 +print "final_pxx: ${final_pxx}" append aiida_lammps.yaml +final_pxx: -57340.4525179122 +print "final_pyy: ${final_pyy}" append aiida_lammps.yaml +final_pyy: -63702.6536853082 +print "final_pzz: ${final_pzz}" append aiida_lammps.yaml +final_pzz: -63018.3706185898 +print "final_etotal: ${final_etotal}" append aiida_lammps.yaml +final_etotal: -17.4505842084796 +print "final_c_pressure_all_aiida: ${final_c_pressure_all_aiida}" append aiida_lammps.yaml +final_c_pressure_all_aiida: -61353.82560727 +print "final_c_pressure_all_aiida_1: ${final_c_pressure_all_aiida_1}" append aiida_lammps.yaml +final_c_pressure_all_aiida_1: -57340.4525179122 +print "final_c_pressure_all_aiida_2: ${final_c_pressure_all_aiida_2}" append aiida_lammps.yaml +final_c_pressure_all_aiida_2: -63702.6536853082 +print "final_c_pressure_all_aiida_3: ${final_c_pressure_all_aiida_3}" append aiida_lammps.yaml +final_c_pressure_all_aiida_3: -63018.3706185898 +print "final_c_pressure_all_aiida_4: ${final_c_pressure_all_aiida_4}" append aiida_lammps.yaml +final_c_pressure_all_aiida_4: -1602.11196923013 +print "final_c_pressure_all_aiida_5: ${final_c_pressure_all_aiida_5}" append aiida_lammps.yaml +final_c_pressure_all_aiida_5: -3438.00514080948 +print "final_c_pressure_all_aiida_6: ${final_c_pressure_all_aiida_6}" append aiida_lammps.yaml +final_c_pressure_all_aiida_6: 873.607919841187 +#----------------End of the Printing Final Variables information-----------------# +#---------------------Start of the write restart information---------------------# +write_restart restart.aiida +#----------------------End of the write restart information----------------------# + +Total wall time: 0:00:00 diff --git a/aiida_lammps/tests/input_files/FeCrOSCH.reaxff b/tests/input_files/potentials/FeCrOSCH.reaxff similarity index 100% rename from aiida_lammps/tests/input_files/FeCrOSCH.reaxff rename to tests/input_files/potentials/FeCrOSCH.reaxff diff --git a/tests/input_files/potentials/FeW_MO_737567242631_000.eam.alloy b/tests/input_files/potentials/FeW_MO_737567242631_000.eam.alloy new file mode 100644 index 0000000..5890ae5 --- /dev/null +++ b/tests/input_files/potentials/FeW_MO_737567242631_000.eam.alloy @@ -0,0 +1,8757 @@ + Potential not stiffened for cascades + G. Bonny et al, J. Phys. Condens. Matter. 25 (2013) 315401 + Contact: gbonny@sckcen.be giovanni.bonny@gmail.com + 2 Fe W + 5000 1.0000000000000000E-003 5000 1.0600000000000000E-003 5.2999999999999998 + 1 55.844999999999999 2.8553246300000001 bcc + 0.000000000000E+00 -0.159164765840E+00 -0.223304015223E+00 -0.271809632851E+00 + -0.312222923603E+00 -0.347464948431E+00 -0.379033805229E+00 -0.407819432864E+00 + -0.434401675737E+00 -0.459183295148E+00 -0.482457539144E+00 -0.504445786317E+00 + -0.525320025809E+00 -0.545217031558E+00 -0.564247699345E+00 -0.582503423197E+00 + -0.600060583572E+00 -0.616983788858E+00 -0.633328268979E+00 -0.649141677389E+00 + -0.664465470934E+00 -0.679335982485E+00 -0.693785266042E+00 -0.707841770647E+00 + -0.721530883682E+00 -0.734875373213E+00 -0.747895751411E+00 -0.760610575601E+00 + -0.773036699548E+00 -0.785189484676E+00 -0.797082978763E+00 -0.808730068035E+00 + -0.820142607338E+00 -0.831331532133E+00 -0.842306955330E+00 -0.853078251383E+00 + -0.863654129647E+00 -0.874042698625E+00 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0.000000000000E+00 0.000000000000E+00 + 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 diff --git a/tests/input_files/potentials/Fe_MO_137964310702_004.tersoff b/tests/input_files/potentials/Fe_MO_137964310702_004.tersoff new file mode 100644 index 0000000..6c607e6 --- /dev/null +++ b/tests/input_files/potentials/Fe_MO_137964310702_004.tersoff @@ -0,0 +1,3 @@ +# CITATION: Müller, Erhart, and Albe, J. Phys.: Condens. Mat. 19, 326220 (2007) + +Fe Fe Fe 1 0.0115751 0.0 1.2898716 0.3413219 0.26 1 1 1.3763540363137268 67.8647722798559 3.15 0.2 2.848104409602991 953.9485925552151 diff --git a/tests/input_files/potentials/Fe_MO_331285495617_004.morse b/tests/input_files/potentials/Fe_MO_331285495617_004.morse new file mode 100644 index 0000000..c71529b --- /dev/null +++ b/tests/input_files/potentials/Fe_MO_331285495617_004.morse @@ -0,0 +1,53 @@ +# Fe +6.65905e+00 +-4.17400e-01 +1.38850e+00 +2.84500e+00 + +# Row 1: `rcut' cutoff value in Angstroms +# Row 2: Morse `epsilon' value in eV +# Row 3: Morse `C' value in 1/Angstroms +# Row 4: Morse `Rzero' value in Angstroms +# (See README for Pair_Morse_Shifted__MD_552566534109_001 for further details.) +# +# Parameters (epsilon, C, Rzero) for Fe taken from: +# L. A. Girifalco, V. G. Weizer, Phys. Rev., Vol 114, no 3, 1959, pp687--690 +# +# The cutoff radius is computed so that +# +# phi(rcut)=tol*|phi(rmin)|, (*) +# +# where phi(r) is the Morse potential, 'rcut' is the cutoff radius, +# `rmin' is the radius at which phi(r) is a minimum, and +# `tol' is a small number. Here, (*) is solved numerically for `rcut'. +# +# `cutoff' in this file is for a "Low" tolerance of tol = 1.00000e-02. +# + +# +# CDDL HEADER START +# +# The contents of this file are subject to the terms of the Common Development +# and Distribution License Version 1.0 (the "License"). +# +# You can obtain a copy of the license at +# http://www.opensource.org/licenses/CDDL-1.0. See the License for the +# specific language governing permissions and limitations under the License. +# +# When distributing Covered Code, include this CDDL HEADER in each file and +# include the License file in a prominent location with the name LICENSE.CDDL. +# If applicable, add the following below this CDDL HEADER, with the fields +# enclosed by brackets "[]" replaced with your own identifying information: +# +# Portions Copyright (c) [yyyy] [name of copyright owner]. All rights reserved. +# +# CDDL HEADER END +# + +# +# Copyright (c) 2013, Regents of the University of Minnesota. +# All rights reserved. +# +# Contributors: +# Ryan S. Elliott +# diff --git a/tests/input_files/potentials/Fe_MO_492310898779_001.meam b/tests/input_files/potentials/Fe_MO_492310898779_001.meam new file mode 100644 index 0000000..335a8ee --- /dev/null +++ b/tests/input_files/potentials/Fe_MO_492310898779_001.meam @@ -0,0 +1,11 @@ +# (1) Fe +rc = 4.000000 +delr = 0.25658351 +ialloy = 1 +nn2(1,1) = 1 +emb_lin_neg = 1 +bkgd_dyn = 0 +augt1 = 0 +repuls(1,1) = 0.000000 +Cmin(1,1,1) = 0.160000 +Cmax(1,1,1) = 2.800000 diff --git a/aiida_lammps/tests/input_files/Fe_mm.eam.fs b/tests/input_files/potentials/Fe_mm.eam.fs similarity index 100% rename from aiida_lammps/tests/input_files/Fe_mm.eam.fs rename to tests/input_files/potentials/Fe_mm.eam.fs diff --git a/aiida_lammps/tests/input_files/cho.reaxff b/tests/input_files/potentials/cho.reaxff similarity index 100% rename from aiida_lammps/tests/input_files/cho.reaxff rename to tests/input_files/potentials/cho.reaxff diff --git a/aiida_lammps/tests/input_files/trajectory.lammpstrj b/tests/input_files/trajectory.lammpstrj similarity index 100% rename from aiida_lammps/tests/input_files/trajectory.lammpstrj rename to tests/input_files/trajectory.lammpstrj diff --git a/aiida_lammps/tests/test_calculations.py b/tests/test_calculations.py similarity index 74% rename from aiida_lammps/tests/test_calculations.py rename to tests/test_calculations.py index 1d8d72d..6e3d5f8 100644 --- a/aiida_lammps/tests/test_calculations.py +++ b/tests/test_calculations.py @@ -1,18 +1,35 @@ +"""Test the aiida-lammps calculations.""" from aiida.cmdline.utils.common import get_calcjob_report from aiida.engine import run_get_node from aiida.orm import Dict from aiida.plugins import CalculationFactory, DataFactory import pytest -import aiida_lammps.tests.utils as tests +from . import utils as tests def get_lammps_version(code): + """Get the version of the lammps code""" exec_path = code.get_remote_exec_path() return tests.lammps_version(exec_path) def get_calc_parameters(lammps_version, plugin_name, units, potential_type): + """ + Get the calculation parameters for a given test + + :param lammps_version: version of the lammps code + :type lammps_version: str + :param plugin_name: name of the plugin + :type plugin_name: str + :param units: name of the units for the calculation + :type units: str + :param potential_type: name of the potential type + :type potential_type: str + :raises ValueError: [description] + :return: dictionary with the calculation parameters + :rtype: orm.Dict + """ if potential_type == "reaxff": output_variables = ["temp", "etotal", "c_reax[1]"] @@ -138,14 +155,25 @@ def sanitize_results(results_dict, round_dp_all=None, round_energy=None): ], ) def test_input_creation( - db_test_app, get_potential_data, calc_type, potential_type, file_regression + db_test_app, # pylint: disable=unused-argument + get_potential_data, + calc_type, + potential_type, + file_regression, ): + """ + Test the generation of the input file for lammps + """ pot_data = get_potential_data(potential_type) potential_data = DataFactory("lammps.potential")( - type=pot_data.type, data=pot_data.data + potential_type=pot_data.type, + data=pot_data.data, ) parameter_data = get_calc_parameters( - "17 Aug 2017", calc_type, potential_data.default_units, potential_type + "17 Aug 2017", + calc_type, + potential_data.default_units, + potential_type, ) calc = CalculationFactory(calc_type) @@ -162,19 +190,33 @@ def test_input_creation( @pytest.mark.parametrize( - "potential_type", ["lennard-jones", "tersoff", "eam", "reaxff"] + "potential_type", + ["lennard-jones", "tersoff", "eam", "reaxff"], ) -def test_force_submission(db_test_app, get_potential_data, potential_type): +def test_force_submission( + db_test_app, + get_potential_data, + potential_type, +): + """ + Test the submission of the force-type calculations. + """ calc_plugin = "lammps.force" code = db_test_app.get_or_create_code(calc_plugin) pot_data = get_potential_data(potential_type) - potential = DataFactory("lammps.potential")(type=pot_data.type, data=pot_data.data) + potential = DataFactory("lammps.potential")( + potential_type=pot_data.type, + data=pot_data.data, + ) parameters = get_calc_parameters( - get_lammps_version(code), calc_plugin, potential.default_units, potential_type + get_lammps_version(code), + calc_plugin, + potential.default_units, + potential_type, ) builder = code.get_builder() builder._update( - { + { # pylint: disable=protected-access "metadata": tests.get_default_metadata(), "code": code, "structure": pot_data.structure, @@ -191,19 +233,29 @@ def test_force_submission(db_test_app, get_potential_data, potential_type): @pytest.mark.parametrize( - "potential_type", ["lennard-jones", "tersoff", "eam", "reaxff"] + "potential_type", + ["lennard-jones", "tersoff", "eam", "reaxff"], ) def test_optimize_submission(db_test_app, get_potential_data, potential_type): + """ + Test the submission of the optimize type of calculation + """ calc_plugin = "lammps.optimize" code = db_test_app.get_or_create_code(calc_plugin) pot_data = get_potential_data(potential_type) - potential = DataFactory("lammps.potential")(type=pot_data.type, data=pot_data.data) + potential = DataFactory("lammps.potential")( + potential_type=pot_data.type, + data=pot_data.data, + ) parameters = get_calc_parameters( - get_lammps_version(code), calc_plugin, potential.default_units, potential_type + get_lammps_version(code), + calc_plugin, + potential.default_units, + potential_type, ) builder = code.get_builder() builder._update( - { + { # pylint: disable=protected-access "metadata": tests.get_default_metadata(), "code": code, "structure": pot_data.structure, @@ -220,19 +272,27 @@ def test_optimize_submission(db_test_app, get_potential_data, potential_type): @pytest.mark.parametrize( - "potential_type", ["lennard-jones", "tersoff", "eam", "reaxff"] + "potential_type", + ["lennard-jones", "tersoff", "eam", "reaxff"], ) def test_md_submission(db_test_app, get_potential_data, potential_type): + """Test the submission of the md type of calculation""" calc_plugin = "lammps.md" code = db_test_app.get_or_create_code(calc_plugin) pot_data = get_potential_data(potential_type) - potential = DataFactory("lammps.potential")(type=pot_data.type, data=pot_data.data) + potential = DataFactory("lammps.potential")( + potential_type=pot_data.type, + data=pot_data.data, + ) parameters = get_calc_parameters( - get_lammps_version(code), calc_plugin, potential.default_units, potential_type + get_lammps_version(code), + calc_plugin, + potential.default_units, + potential_type, ) builder = code.get_builder() builder._update( - { + { # pylint: disable=protected-access "metadata": tests.get_default_metadata(), "code": code, "structure": pot_data.structure, @@ -250,21 +310,32 @@ def test_md_submission(db_test_app, get_potential_data, potential_type): @pytest.mark.lammps_call @pytest.mark.parametrize( - "potential_type", ["lennard-jones", "tersoff", "eam", "reaxff"] + "potential_type", + ["lennard-jones", "tersoff", "eam", "reaxff"], ) def test_force_process( - db_test_app, get_potential_data, potential_type, data_regression + db_test_app, + get_potential_data, + potential_type, + data_regression, ): + """Test the functionality of the force calculation type""" calc_plugin = "lammps.force" code = db_test_app.get_or_create_code(calc_plugin) pot_data = get_potential_data(potential_type) - potential = DataFactory("lammps.potential")(type=pot_data.type, data=pot_data.data) + potential = DataFactory("lammps.potential")( + potential_type=pot_data.type, + data=pot_data.data, + ) parameters = get_calc_parameters( - get_lammps_version(code), calc_plugin, potential.default_units, potential_type + get_lammps_version(code), + calc_plugin, + potential.default_units, + potential_type, ) builder = code.get_builder() builder._update( - { + { # pylint: disable=protected-access "metadata": tests.get_default_metadata(), "code": code, "structure": pot_data.structure, @@ -298,21 +369,32 @@ def test_force_process( @pytest.mark.lammps_call @pytest.mark.parametrize( - "potential_type", ["lennard-jones", "tersoff", "eam", "reaxff"] + "potential_type", + ["lennard-jones", "tersoff", "eam", "reaxff"], ) def test_optimize_process( - db_test_app, get_potential_data, potential_type, data_regression + db_test_app, + get_potential_data, + potential_type, + data_regression, ): + """Test the functionality of the optimization calculation type""" calc_plugin = "lammps.optimize" code = db_test_app.get_or_create_code(calc_plugin) pot_data = get_potential_data(potential_type) - potential = DataFactory("lammps.potential")(type=pot_data.type, data=pot_data.data) + potential = DataFactory("lammps.potential")( + potential_type=pot_data.type, + data=pot_data.data, + ) parameters = get_calc_parameters( - get_lammps_version(code), calc_plugin, potential.default_units, potential_type + get_lammps_version(code), + calc_plugin, + potential.default_units, + potential_type, ) builder = code.get_builder() builder._update( - { + { # pylint: disable=protected-access "metadata": tests.get_default_metadata(), "code": code, "structure": pot_data.structure, @@ -327,7 +409,7 @@ def test_optimize_process( if not calc_node.is_finished_ok: print(calc_node.attributes) print(get_calcjob_report(calc_node)) - raise Exception("finished with exit message: {}".format(calc_node.exit_message)) + raise Exception(f"finished with exit message: {calc_node.exit_message}") link_labels = calc_node.get_outgoing().all_link_labels() assert set(link_labels).issuperset(["results", "trajectory_data", "structure"]) @@ -348,20 +430,35 @@ def test_optimize_process( @pytest.mark.lammps_call -@pytest.mark.parametrize("potential_type", ["lennard-jones", "tersoff", "eam"]) -def test_md_process(db_test_app, get_potential_data, potential_type, data_regression): +@pytest.mark.parametrize( + "potential_type", + ["lennard-jones", "tersoff", "eam"], +) +def test_md_process( + db_test_app, + get_potential_data, + potential_type, + data_regression, +): + """Test the functionality of the md calculation type""" calc_plugin = "lammps.md" code = db_test_app.get_or_create_code(calc_plugin) pot_data = get_potential_data(potential_type) - potential = DataFactory("lammps.potential")(type=pot_data.type, data=pot_data.data) + potential = DataFactory("lammps.potential")( + potential_type=pot_data.type, + data=pot_data.data, + ) version = get_lammps_version(code) version_year = version[-4:] parameters = get_calc_parameters( - version, calc_plugin, potential.default_units, potential_type + version, + calc_plugin, + potential.default_units, + potential_type, ) builder = code.get_builder() builder._update( - { + { # pylint: disable=protected-access "metadata": tests.get_default_metadata(), "code": code, "structure": pot_data.structure, @@ -376,7 +473,7 @@ def test_md_process(db_test_app, get_potential_data, potential_type, data_regres if not calc_node.is_finished_ok: print(calc_node.attributes) print(get_calcjob_report(calc_node)) - raise Exception("finished with exit message: {}".format(calc_node.exit_message)) + raise Exception(f"finished with exit message: {calc_node.exit_message}") link_labels = calc_node.get_outgoing().all_link_labels() assert set(link_labels).issuperset(["results", "trajectory_data", "system_data"]) @@ -384,7 +481,8 @@ def test_md_process(db_test_app, get_potential_data, potential_type, data_regres data_regression.check( { "results": sanitize_results( - calc_node.outputs.results.get_dict(), round_energy=1 + calc_node.outputs.results.get_dict(), + round_energy=1, ), "system_data": calc_node.outputs.system_data.attributes, "trajectory_data": calc_node.outputs.trajectory_data.attributes, @@ -395,21 +493,32 @@ def test_md_process(db_test_app, get_potential_data, potential_type, data_regres @pytest.mark.lammps_call @pytest.mark.parametrize( - "potential_type", ["lennard-jones", "tersoff", "eam", "reaxff"] + "potential_type", + ["lennard-jones", "tersoff", "eam", "reaxff"], ) def test_md_multi_process( - db_test_app, get_potential_data, potential_type, data_regression + db_test_app, + get_potential_data, + potential_type, + data_regression, ): + """Test the functionality of the multi-stage md calculation type""" calc_plugin = "lammps.md.multi" code = db_test_app.get_or_create_code(calc_plugin) pot_data = get_potential_data(potential_type) - potential = DataFactory("lammps.potential")(type=pot_data.type, data=pot_data.data) + potential = DataFactory("lammps.potential")( + potential_type=pot_data.type, + data=pot_data.data, + ) parameters = get_calc_parameters( - get_lammps_version(code), calc_plugin, potential.default_units, potential_type + get_lammps_version(code), + calc_plugin, + potential.default_units, + potential_type, ) builder = code.get_builder() builder._update( - { + { # pylint: disable=protected-access "metadata": tests.get_default_metadata(), "code": code, "structure": pot_data.structure, @@ -424,7 +533,7 @@ def test_md_multi_process( if not calc_node.is_finished_ok: print(calc_node.attributes) print(get_calcjob_report(calc_node)) - raise Exception("finished with exit message: {}".format(calc_node.exit_message)) + raise Exception(f"finished with exit message: {calc_node.exit_message}") link_labels = calc_node.get_outgoing().all_link_labels() assert set(link_labels).issuperset( diff --git a/aiida_lammps/tests/test_calculations/test_force_process_eam_.yml b/tests/test_calculations/test_force_process_eam_.yml similarity index 100% rename from aiida_lammps/tests/test_calculations/test_force_process_eam_.yml rename to tests/test_calculations/test_force_process_eam_.yml diff --git a/aiida_lammps/tests/test_calculations/test_force_process_lennard_jones_.yml b/tests/test_calculations/test_force_process_lennard_jones_.yml similarity index 100% rename from aiida_lammps/tests/test_calculations/test_force_process_lennard_jones_.yml rename to tests/test_calculations/test_force_process_lennard_jones_.yml diff --git a/aiida_lammps/tests/test_calculations/test_force_process_reaxff_.yml b/tests/test_calculations/test_force_process_reaxff_.yml similarity index 100% rename from aiida_lammps/tests/test_calculations/test_force_process_reaxff_.yml rename to tests/test_calculations/test_force_process_reaxff_.yml diff --git a/aiida_lammps/tests/test_calculations/test_force_process_tersoff_.yml b/tests/test_calculations/test_force_process_tersoff_.yml similarity index 100% rename from aiida_lammps/tests/test_calculations/test_force_process_tersoff_.yml rename to tests/test_calculations/test_force_process_tersoff_.yml diff --git a/aiida_lammps/tests/test_calculations/test_input_creation_eam_lammps_md_.txt b/tests/test_calculations/test_input_creation_eam_lammps_md_.txt similarity index 100% rename from aiida_lammps/tests/test_calculations/test_input_creation_eam_lammps_md_.txt rename to tests/test_calculations/test_input_creation_eam_lammps_md_.txt diff --git a/aiida_lammps/tests/test_calculations/test_input_creation_lennard_jones_lammps_force_.txt b/tests/test_calculations/test_input_creation_lennard_jones_lammps_force_.txt similarity index 100% rename from aiida_lammps/tests/test_calculations/test_input_creation_lennard_jones_lammps_force_.txt rename to tests/test_calculations/test_input_creation_lennard_jones_lammps_force_.txt diff --git a/aiida_lammps/tests/test_calculations/test_input_creation_reaxff_lammps_md_.txt b/tests/test_calculations/test_input_creation_reaxff_lammps_md_.txt similarity index 100% rename from aiida_lammps/tests/test_calculations/test_input_creation_reaxff_lammps_md_.txt rename to tests/test_calculations/test_input_creation_reaxff_lammps_md_.txt diff --git a/aiida_lammps/tests/test_calculations/test_input_creation_reaxff_lammps_md_multi_.txt b/tests/test_calculations/test_input_creation_reaxff_lammps_md_multi_.txt similarity index 100% rename from aiida_lammps/tests/test_calculations/test_input_creation_reaxff_lammps_md_multi_.txt rename to tests/test_calculations/test_input_creation_reaxff_lammps_md_multi_.txt diff --git a/aiida_lammps/tests/test_calculations/test_input_creation_tersoff_lammps_optimize_.txt b/tests/test_calculations/test_input_creation_tersoff_lammps_optimize_.txt similarity index 100% rename from aiida_lammps/tests/test_calculations/test_input_creation_tersoff_lammps_optimize_.txt rename to tests/test_calculations/test_input_creation_tersoff_lammps_optimize_.txt diff --git a/aiida_lammps/tests/test_calculations/test_md_multi_process_eam_.yml b/tests/test_calculations/test_md_multi_process_eam_.yml similarity index 93% rename from aiida_lammps/tests/test_calculations/test_md_multi_process_eam_.yml rename to tests/test_calculations/test_md_multi_process_eam_.yml index a71a4cc..38159fe 100644 --- a/aiida_lammps/tests/test_calculations/test_md_multi_process_eam_.yml +++ b/tests/test_calculations/test_md_multi_process_eam_.yml @@ -49,7 +49,7 @@ trajectory__equilibrate: number_atoms: 2 number_steps: 5 timestep_filename: timesteps.txt - traj_filename: trajectory.zip + trajectory_filename: trajectory.zip zip_prefix: step- trajectory__thermalise: aliases: null @@ -64,5 +64,5 @@ trajectory__thermalise: number_atoms: 2 number_steps: 11 timestep_filename: timesteps.txt - traj_filename: trajectory.zip + trajectory_filename: trajectory.zip zip_prefix: step- diff --git a/aiida_lammps/tests/test_calculations/test_md_multi_process_lennard_jones_.yml b/tests/test_calculations/test_md_multi_process_lennard_jones_.yml similarity index 93% rename from aiida_lammps/tests/test_calculations/test_md_multi_process_lennard_jones_.yml rename to tests/test_calculations/test_md_multi_process_lennard_jones_.yml index a919a28..ec0df94 100644 --- a/aiida_lammps/tests/test_calculations/test_md_multi_process_lennard_jones_.yml +++ b/tests/test_calculations/test_md_multi_process_lennard_jones_.yml @@ -49,7 +49,7 @@ trajectory__equilibrate: number_atoms: 2 number_steps: 5 timestep_filename: timesteps.txt - traj_filename: trajectory.zip + trajectory_filename: trajectory.zip zip_prefix: step- trajectory__thermalise: aliases: null @@ -64,5 +64,5 @@ trajectory__thermalise: number_atoms: 2 number_steps: 11 timestep_filename: timesteps.txt - traj_filename: trajectory.zip + trajectory_filename: trajectory.zip zip_prefix: step- diff --git a/aiida_lammps/tests/test_calculations/test_md_multi_process_reaxff_.yml b/tests/test_calculations/test_md_multi_process_reaxff_.yml similarity index 93% rename from aiida_lammps/tests/test_calculations/test_md_multi_process_reaxff_.yml rename to tests/test_calculations/test_md_multi_process_reaxff_.yml index 9381206..e593061 100644 --- a/aiida_lammps/tests/test_calculations/test_md_multi_process_reaxff_.yml +++ b/tests/test_calculations/test_md_multi_process_reaxff_.yml @@ -55,7 +55,7 @@ trajectory__equilibrate: number_atoms: 12 number_steps: 5 timestep_filename: timesteps.txt - traj_filename: trajectory.zip + trajectory_filename: trajectory.zip zip_prefix: step- trajectory__thermalise: aliases: null @@ -72,5 +72,5 @@ trajectory__thermalise: number_atoms: 12 number_steps: 11 timestep_filename: timesteps.txt - traj_filename: trajectory.zip + trajectory_filename: trajectory.zip zip_prefix: step- diff --git a/aiida_lammps/tests/test_calculations/test_md_multi_process_tersoff_.yml b/tests/test_calculations/test_md_multi_process_tersoff_.yml similarity index 93% rename from aiida_lammps/tests/test_calculations/test_md_multi_process_tersoff_.yml rename to tests/test_calculations/test_md_multi_process_tersoff_.yml index 27a6de0..2e6a2bd 100644 --- a/aiida_lammps/tests/test_calculations/test_md_multi_process_tersoff_.yml +++ b/tests/test_calculations/test_md_multi_process_tersoff_.yml @@ -50,7 +50,7 @@ trajectory__equilibrate: number_atoms: 4 number_steps: 5 timestep_filename: timesteps.txt - traj_filename: trajectory.zip + trajectory_filename: trajectory.zip zip_prefix: step- trajectory__thermalise: aliases: null @@ -66,5 +66,5 @@ trajectory__thermalise: number_atoms: 4 number_steps: 11 timestep_filename: timesteps.txt - traj_filename: trajectory.zip + trajectory_filename: trajectory.zip zip_prefix: step- diff --git a/aiida_lammps/tests/test_calculations/test_md_process-eam-2019.yml b/tests/test_calculations/test_md_process-eam-2019.yml similarity index 92% rename from aiida_lammps/tests/test_calculations/test_md_process-eam-2019.yml rename to tests/test_calculations/test_md_process-eam-2019.yml index 5063c65..d84d37b 100644 --- a/aiida_lammps/tests/test_calculations/test_md_process-eam-2019.yml +++ b/tests/test_calculations/test_md_process-eam-2019.yml @@ -28,5 +28,5 @@ trajectory_data: number_atoms: 2 number_steps: 101 timestep_filename: timesteps.txt - traj_filename: trajectory.zip + trajectory_filename: trajectory.zip zip_prefix: step- diff --git a/aiida_lammps/tests/test_calculations/test_md_process-eam-2020.yml b/tests/test_calculations/test_md_process-eam-2020.yml similarity index 92% rename from aiida_lammps/tests/test_calculations/test_md_process-eam-2020.yml rename to tests/test_calculations/test_md_process-eam-2020.yml index f53067f..8ee9b9c 100644 --- a/aiida_lammps/tests/test_calculations/test_md_process-eam-2020.yml +++ b/tests/test_calculations/test_md_process-eam-2020.yml @@ -28,5 +28,5 @@ trajectory_data: number_atoms: 2 number_steps: 101 timestep_filename: timesteps.txt - traj_filename: trajectory.zip + trajectory_filename: trajectory.zip zip_prefix: step- diff --git a/tests/test_calculations/test_md_process-eam-2021.yml b/tests/test_calculations/test_md_process-eam-2021.yml new file mode 100644 index 0000000..8ee9b9c --- /dev/null +++ b/tests/test_calculations/test_md_process-eam-2021.yml @@ -0,0 +1,32 @@ +results: + distance_units: Angstroms + energy: -8.1 + energy_units: eV + errors: [] + parser_class: MdParser + time_units: picoseconds + timestep_picoseconds: 0.001 + units_style: metal +system_data: + array|etotal: + - 101 + array|step: + - 101 + array|temp: + - 101 + units_style: metal +trajectory_data: + aliases: null + compression_method: 8 + elements: + - Fe + field_names: + - element + - x + - y + - z + number_atoms: 2 + number_steps: 101 + timestep_filename: timesteps.txt + trajectory_filename: trajectory.zip + zip_prefix: step- diff --git a/aiida_lammps/tests/test_calculations/test_md_process-lennard-jones-2019.yml b/tests/test_calculations/test_md_process-lennard-jones-2019.yml similarity index 92% rename from aiida_lammps/tests/test_calculations/test_md_process-lennard-jones-2019.yml rename to tests/test_calculations/test_md_process-lennard-jones-2019.yml index e65e0a8..0d4e2af 100644 --- a/aiida_lammps/tests/test_calculations/test_md_process-lennard-jones-2019.yml +++ b/tests/test_calculations/test_md_process-lennard-jones-2019.yml @@ -28,5 +28,5 @@ trajectory_data: number_atoms: 2 number_steps: 101 timestep_filename: timesteps.txt - traj_filename: trajectory.zip + trajectory_filename: trajectory.zip zip_prefix: step- diff --git a/aiida_lammps/tests/test_calculations/test_md_process-lennard-jones-2020.yml b/tests/test_calculations/test_md_process-lennard-jones-2020.yml similarity index 92% rename from aiida_lammps/tests/test_calculations/test_md_process-lennard-jones-2020.yml rename to tests/test_calculations/test_md_process-lennard-jones-2020.yml index ad11d0e..d84dfc4 100644 --- a/aiida_lammps/tests/test_calculations/test_md_process-lennard-jones-2020.yml +++ b/tests/test_calculations/test_md_process-lennard-jones-2020.yml @@ -28,5 +28,5 @@ trajectory_data: number_atoms: 2 number_steps: 101 timestep_filename: timesteps.txt - traj_filename: trajectory.zip + trajectory_filename: trajectory.zip zip_prefix: step- diff --git a/tests/test_calculations/test_md_process-lennard-jones-2021.yml b/tests/test_calculations/test_md_process-lennard-jones-2021.yml new file mode 100644 index 0000000..d84dfc4 --- /dev/null +++ b/tests/test_calculations/test_md_process-lennard-jones-2021.yml @@ -0,0 +1,32 @@ +results: + distance_units: Angstroms + energy: 0.1 + energy_units: eV + errors: [] + parser_class: MdParser + time_units: picoseconds + timestep_picoseconds: 0.001 + units_style: metal +system_data: + array|etotal: + - 101 + array|step: + - 101 + array|temp: + - 101 + units_style: metal +trajectory_data: + aliases: null + compression_method: 8 + elements: + - Ar + field_names: + - element + - x + - y + - z + number_atoms: 2 + number_steps: 101 + timestep_filename: timesteps.txt + trajectory_filename: trajectory.zip + zip_prefix: step- diff --git a/aiida_lammps/tests/test_calculations/test_md_process-tersoff-2019.yml b/tests/test_calculations/test_md_process-tersoff-2019.yml similarity index 93% rename from aiida_lammps/tests/test_calculations/test_md_process-tersoff-2019.yml rename to tests/test_calculations/test_md_process-tersoff-2019.yml index 4677403..7a7b829 100644 --- a/aiida_lammps/tests/test_calculations/test_md_process-tersoff-2019.yml +++ b/tests/test_calculations/test_md_process-tersoff-2019.yml @@ -29,5 +29,5 @@ trajectory_data: number_atoms: 4 number_steps: 101 timestep_filename: timesteps.txt - traj_filename: trajectory.zip + trajectory_filename: trajectory.zip zip_prefix: step- diff --git a/aiida_lammps/tests/test_calculations/test_md_process-tersoff-2020.yml b/tests/test_calculations/test_md_process-tersoff-2020.yml similarity index 93% rename from aiida_lammps/tests/test_calculations/test_md_process-tersoff-2020.yml rename to tests/test_calculations/test_md_process-tersoff-2020.yml index 8623818..e1abc5e 100644 --- a/aiida_lammps/tests/test_calculations/test_md_process-tersoff-2020.yml +++ b/tests/test_calculations/test_md_process-tersoff-2020.yml @@ -29,5 +29,5 @@ trajectory_data: number_atoms: 4 number_steps: 101 timestep_filename: timesteps.txt - traj_filename: trajectory.zip + trajectory_filename: trajectory.zip zip_prefix: step- diff --git a/tests/test_calculations/test_md_process-tersoff-2021.yml b/tests/test_calculations/test_md_process-tersoff-2021.yml new file mode 100644 index 0000000..e1abc5e --- /dev/null +++ b/tests/test_calculations/test_md_process-tersoff-2021.yml @@ -0,0 +1,33 @@ +results: + distance_units: Angstroms + energy: -17.8 + energy_units: eV + errors: [] + parser_class: MdParser + time_units: picoseconds + timestep_picoseconds: 0.001 + units_style: metal +system_data: + array|etotal: + - 101 + array|step: + - 101 + array|temp: + - 101 + units_style: metal +trajectory_data: + aliases: null + compression_method: 8 + elements: + - Ga + - N + field_names: + - element + - x + - y + - z + number_atoms: 4 + number_steps: 101 + timestep_filename: timesteps.txt + trajectory_filename: trajectory.zip + zip_prefix: step- diff --git a/aiida_lammps/tests/test_calculations/test_optimize_process_eam_.yml b/tests/test_calculations/test_optimize_process_eam_.yml similarity index 94% rename from aiida_lammps/tests/test_calculations/test_optimize_process_eam_.yml rename to tests/test_calculations/test_optimize_process_eam_.yml index 121816e..7847415 100644 --- a/aiida_lammps/tests/test_calculations/test_optimize_process_eam_.yml +++ b/tests/test_calculations/test_optimize_process_eam_.yml @@ -46,5 +46,5 @@ trajectory_data: - z number_atoms: 2 timestep_filename: timesteps.txt - traj_filename: trajectory.zip + trajectory_filename: trajectory.zip zip_prefix: step- diff --git a/aiida_lammps/tests/test_calculations/test_optimize_process_lennard_jones_.yml b/tests/test_calculations/test_optimize_process_lennard_jones_.yml similarity index 94% rename from aiida_lammps/tests/test_calculations/test_optimize_process_lennard_jones_.yml rename to tests/test_calculations/test_optimize_process_lennard_jones_.yml index 3acd81e..445dd88 100644 --- a/aiida_lammps/tests/test_calculations/test_optimize_process_lennard_jones_.yml +++ b/tests/test_calculations/test_optimize_process_lennard_jones_.yml @@ -45,5 +45,5 @@ trajectory_data: - z number_atoms: 2 timestep_filename: timesteps.txt - traj_filename: trajectory.zip + trajectory_filename: trajectory.zip zip_prefix: step- diff --git a/aiida_lammps/tests/test_calculations/test_optimize_process_reaxff_.yml b/tests/test_calculations/test_optimize_process_reaxff_.yml similarity index 95% rename from aiida_lammps/tests/test_calculations/test_optimize_process_reaxff_.yml rename to tests/test_calculations/test_optimize_process_reaxff_.yml index 2115ed3..1d38888 100644 --- a/aiida_lammps/tests/test_calculations/test_optimize_process_reaxff_.yml +++ b/tests/test_calculations/test_optimize_process_reaxff_.yml @@ -49,5 +49,5 @@ trajectory_data: - z number_atoms: 12 timestep_filename: timesteps.txt - traj_filename: trajectory.zip + trajectory_filename: trajectory.zip zip_prefix: step- diff --git a/aiida_lammps/tests/test_calculations/test_optimize_process_tersoff_.yml b/tests/test_calculations/test_optimize_process_tersoff_.yml similarity index 95% rename from aiida_lammps/tests/test_calculations/test_optimize_process_tersoff_.yml rename to tests/test_calculations/test_optimize_process_tersoff_.yml index 805dd68..17ff504 100644 --- a/aiida_lammps/tests/test_calculations/test_optimize_process_tersoff_.yml +++ b/tests/test_calculations/test_optimize_process_tersoff_.yml @@ -47,5 +47,5 @@ trajectory_data: - z number_atoms: 4 timestep_filename: timesteps.txt - traj_filename: trajectory.zip + trajectory_filename: trajectory.zip zip_prefix: step- diff --git a/tests/test_generate_inputs.py b/tests/test_generate_inputs.py new file mode 100644 index 0000000..8584b05 --- /dev/null +++ b/tests/test_generate_inputs.py @@ -0,0 +1,116 @@ +"""Functions to tests the input file generation""" + +import io +import os + +import pytest +import yaml + +from aiida_lammps.common import input_generator +from aiida_lammps.data.lammps_potential import LammpsPotentialData +from .utils import TEST_DIR + + +@pytest.mark.parametrize( + "potential_type", + ["eam_alloy"], +) +def test_input_generate_minimize( + db_test_app, # pylint: disable=unused-argument + get_lammps_potential_data, + potential_type, +): + """Test the generation of the input file for minimize calculations""" + # pylint: disable=too-many-locals + + parameters_file = os.path.join( + TEST_DIR, + "test_generate_inputs", + "parameters_minimize.yaml", + ) + # Dictionary with parameters for controlling aiida-lammps + with open(parameters_file) as handler: + parameters = yaml.load(handler, yaml.SafeLoader) + + input_generator.validate_input_parameters(parameters) + # Generate the potential + potential_information = get_lammps_potential_data(potential_type) + potential = LammpsPotentialData.get_or_create( + source=potential_information["filename"], + filename=potential_information["filename"], + **potential_information["parameters"], + ) + # Generating the structure + structure = potential_information["structure"] + # Generating the input file + input_file = input_generator.generate_input_file( + parameters=parameters, + potential=potential, + structure=structure, + trajectory_filename="temp.dump", + restart_filename="restart.aiida", + potential_filename="potential.dat", + structure_filename="structure.dat", + ) + reference_file = os.path.join( + TEST_DIR, + "test_generate_inputs", + f"test_generate_input_{potential_type}_minimize.txt", + ) + + with io.open(reference_file, "r") as handler: + reference_value = handler.read() + + assert input_file == reference_value, "the content of the files differ" + + +@pytest.mark.parametrize( + "potential_type", + ["eam_alloy"], +) +def test_input_generate_md( + db_test_app, # pylint: disable=unused-argument + get_lammps_potential_data, + potential_type, +): + """Test the generation of the input file for MD calculations""" + # pylint: disable=too-many-locals + + parameters_file = os.path.join( + TEST_DIR, + "test_generate_inputs", + "parameters_md.yaml", + ) + # Dictionary with parameters for controlling aiida-lammps + with open(parameters_file) as handler: + parameters = yaml.load(handler, yaml.SafeLoader) + + input_generator.validate_input_parameters(parameters) + # Generate the potential + potential_information = get_lammps_potential_data(potential_type) + potential = LammpsPotentialData.get_or_create( + source=potential_information["filename"], + filename=potential_information["filename"], + **potential_information["parameters"], + ) + # Generating the structure + structure = potential_information["structure"] + # Generating the input file + input_file = input_generator.generate_input_file( + parameters=parameters, + potential=potential, + structure=structure, + trajectory_filename="temp.dump", + restart_filename="restart.aiida", + potential_filename="potential.dat", + structure_filename="structure.dat", + ) + reference_file = os.path.join( + TEST_DIR, + "test_generate_inputs", + f"test_generate_input_{potential_type}_md.txt", + ) + with io.open(reference_file, "r") as handler: + reference_value = handler.read() + + assert input_file == reference_value, "the content of the files differ" diff --git a/tests/test_generate_inputs/md.yaml b/tests/test_generate_inputs/md.yaml new file mode 100644 index 0000000..ff35f85 --- /dev/null +++ b/tests/test_generate_inputs/md.yaml @@ -0,0 +1,11 @@ +integration: + constraints: + iso: + - 0.0 + - 0.0 + - 1000.0 + temp: + - 300 + - 300 + - 100 + style: npt diff --git a/tests/test_generate_inputs/parameters_md.yaml b/tests/test_generate_inputs/parameters_md.yaml new file mode 100644 index 0000000..c4b8de0 --- /dev/null +++ b/tests/test_generate_inputs/parameters_md.yaml @@ -0,0 +1,57 @@ +compute: + ke/atom: + - group: all + type: + - keyword: ' ' + value: ' ' + pe/atom: + - group: all + type: + - keyword: ' ' + value: ' ' + pressure: + - group: all + type: + - thermo_temp + stress/atom: + - group: all + type: + - 'NULL' +control: + timestep: 1.0e-05 + units: metal +dump: + dump_rate: 1000 +fix: + box/relax: + - group: all + type: + - iso + - 0.0 + - vmax + - 0.001 +md: + integration: + constraints: + iso: + - 0.0 + - 0.0 + - 1000.0 + temp: + - 300 + - 300 + - 100 + style: npt +potential: {} +structure: + atom_style: atomic +thermo: + printing_rate: 100 + thermo_printing: + ke: true + pe: true + press: true + pxx: true + pyy: true + pzz: true + step: true diff --git a/tests/test_generate_inputs/parameters_minimize.yaml b/tests/test_generate_inputs/parameters_minimize.yaml new file mode 100644 index 0000000..175bd8b --- /dev/null +++ b/tests/test_generate_inputs/parameters_minimize.yaml @@ -0,0 +1,51 @@ +compute: + ke/atom: + - group: all + type: + - keyword: ' ' + value: ' ' + pe/atom: + - group: all + type: + - keyword: ' ' + value: ' ' + pressure: + - group: all + type: + - thermo_temp + stress/atom: + - group: all + type: + - 'NULL' +control: + timestep: 1.0e-05 + units: metal +dump: + dump_rate: 1000 +fix: + box/relax: + - group: all + type: + - iso + - 0.0 + - vmax + - 0.001 +minimize: + energy_tolerance: 0.0001 + force_tolerance: 1.0e-05 + max_evaluations: 5000 + max_iterations: 5000 + style: cg +potential: {} +structure: + atom_style: atomic +thermo: + printing_rate: 100 + thermo_printing: + ke: true + pe: true + press: true + pxx: true + pyy: true + pzz: true + step: true diff --git a/tests/test_generate_inputs/test_generate_input_eam_alloy_md.txt b/tests/test_generate_inputs/test_generate_input_eam_alloy_md.txt new file mode 100644 index 0000000..751438a --- /dev/null +++ b/tests/test_generate_inputs/test_generate_input_eam_alloy_md.txt @@ -0,0 +1,80 @@ +#------------------------Start of the Control information------------------------# +clear +units metal +newton on +timestep 1e-05 +#-------------------------End of the Control information-------------------------# +#-----------------------Start of the Structure information-----------------------# +box tilt small +dimension 3 +boundary p p p +atom_style atomic +read_data structure.dat +#------------------------End of the Structure information------------------------# +#-------------------------Start of Potential information-------------------------# +pair_style eam/alloy +pair_coeff * * potential.dat Fe Fe +#--------------------------End of Potential information--------------------------# +#--------------------------Start of the Fix information--------------------------# +fix box_relax_all_aiida all box/relax iso 0.0 vmax 0.001 +#---------------------------End of the Fix information---------------------------# +#------------------------Start of the Compute information------------------------# +compute ke_atom_all_aiida all ke/atom +compute pe_atom_all_aiida all pe/atom +compute pressure_all_aiida all pressure thermo_temp +compute stress_atom_all_aiida all stress/atom NULL +#-------------------------End of the Compute information-------------------------# +#------------------------Start of the Thermo information-------------------------# +thermo_style custom step ke pe press pxx pyy pzz etotal c_pressure_all_aiida c_pressure_all_aiida[1] c_pressure_all_aiida[2] c_pressure_all_aiida[3] c_pressure_all_aiida[4] c_pressure_all_aiida[5] c_pressure_all_aiida[6] +thermo 100 +#-------------------------End of the Thermo information--------------------------# +#-------------------------Start of the Dump information--------------------------# +dump aiida all custom 1000 temp.dump id type element x y z c_ke_atom_all_aiida c_pe_atom_all_aiida c_stress_atom_all_aiida[1] c_stress_atom_all_aiida[2] c_stress_atom_all_aiida[3] c_stress_atom_all_aiida[4] c_stress_atom_all_aiida[5] c_stress_atom_all_aiida[6] +dump_modify aiida sort id +dump_modify aiida element Fe Fe +dump_modify aiida format line "%6d %4d %4s %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f" +#--------------------------End of the Dump information---------------------------# +#--------------------------Start of the MD information---------------------------# +fix npt_all_aiida all npt temp 300 300 100 iso 0.0 0.0 1000.0 +reset_timestep 0 +run_style verlet +run 100 +#---------------------------End of the MD information----------------------------# +#--------------------Start of the Final Variables information--------------------# +variable final_step equal step +variable final_ke equal ke +variable final_pe equal pe +variable final_press equal press +variable final_pxx equal pxx +variable final_pyy equal pyy +variable final_pzz equal pzz +variable final_etotal equal etotal +variable final_c_pressure_all_aiida equal c_pressure_all_aiida +variable final_c_pressure_all_aiida_1 equal c_pressure_all_aiida[1] +variable final_c_pressure_all_aiida_2 equal c_pressure_all_aiida[2] +variable final_c_pressure_all_aiida_3 equal c_pressure_all_aiida[3] +variable final_c_pressure_all_aiida_4 equal c_pressure_all_aiida[4] +variable final_c_pressure_all_aiida_5 equal c_pressure_all_aiida[5] +variable final_c_pressure_all_aiida_6 equal c_pressure_all_aiida[6] +#---------------------End of the Final Variables information---------------------# +#---------------Start of the Printing Final Variables information----------------# +print "#Final results" file aiida_lammps.yaml +print "final_step: ${final_step}" append aiida_lammps.yaml +print "final_ke: ${final_ke}" append aiida_lammps.yaml +print "final_pe: ${final_pe}" append aiida_lammps.yaml +print "final_press: ${final_press}" append aiida_lammps.yaml +print "final_pxx: ${final_pxx}" append aiida_lammps.yaml +print "final_pyy: ${final_pyy}" append aiida_lammps.yaml +print "final_pzz: ${final_pzz}" append aiida_lammps.yaml +print "final_etotal: ${final_etotal}" append aiida_lammps.yaml +print "final_c_pressure_all_aiida: ${final_c_pressure_all_aiida}" append aiida_lammps.yaml +print "final_c_pressure_all_aiida_1: ${final_c_pressure_all_aiida_1}" append aiida_lammps.yaml +print "final_c_pressure_all_aiida_2: ${final_c_pressure_all_aiida_2}" append aiida_lammps.yaml +print "final_c_pressure_all_aiida_3: ${final_c_pressure_all_aiida_3}" append aiida_lammps.yaml +print "final_c_pressure_all_aiida_4: ${final_c_pressure_all_aiida_4}" append aiida_lammps.yaml +print "final_c_pressure_all_aiida_5: ${final_c_pressure_all_aiida_5}" append aiida_lammps.yaml +print "final_c_pressure_all_aiida_6: ${final_c_pressure_all_aiida_6}" append aiida_lammps.yaml +#----------------End of the Printing Final Variables information-----------------# +#---------------------Start of the write restart information---------------------# +write_restart restart.aiida +#----------------------End of the write restart information----------------------# diff --git a/tests/test_generate_inputs/test_generate_input_eam_alloy_minimize.txt b/tests/test_generate_inputs/test_generate_input_eam_alloy_minimize.txt new file mode 100644 index 0000000..1f2aec1 --- /dev/null +++ b/tests/test_generate_inputs/test_generate_input_eam_alloy_minimize.txt @@ -0,0 +1,78 @@ +#------------------------Start of the Control information------------------------# +clear +units metal +newton on +timestep 1e-05 +#-------------------------End of the Control information-------------------------# +#-----------------------Start of the Structure information-----------------------# +box tilt small +dimension 3 +boundary p p p +atom_style atomic +read_data structure.dat +#------------------------End of the Structure information------------------------# +#-------------------------Start of Potential information-------------------------# +pair_style eam/alloy +pair_coeff * * potential.dat Fe Fe +#--------------------------End of Potential information--------------------------# +#--------------------------Start of the Fix information--------------------------# +fix box_relax_all_aiida all box/relax iso 0.0 vmax 0.001 +#---------------------------End of the Fix information---------------------------# +#------------------------Start of the Compute information------------------------# +compute ke_atom_all_aiida all ke/atom +compute pe_atom_all_aiida all pe/atom +compute pressure_all_aiida all pressure thermo_temp +compute stress_atom_all_aiida all stress/atom NULL +#-------------------------End of the Compute information-------------------------# +#------------------------Start of the Thermo information-------------------------# +thermo_style custom step ke pe press pxx pyy pzz etotal c_pressure_all_aiida c_pressure_all_aiida[1] c_pressure_all_aiida[2] c_pressure_all_aiida[3] c_pressure_all_aiida[4] c_pressure_all_aiida[5] c_pressure_all_aiida[6] +thermo 100 +#-------------------------End of the Thermo information--------------------------# +#-------------------------Start of the Dump information--------------------------# +dump aiida all custom 1000 temp.dump id type element x y z c_ke_atom_all_aiida c_pe_atom_all_aiida c_stress_atom_all_aiida[1] c_stress_atom_all_aiida[2] c_stress_atom_all_aiida[3] c_stress_atom_all_aiida[4] c_stress_atom_all_aiida[5] c_stress_atom_all_aiida[6] +dump_modify aiida sort id +dump_modify aiida element Fe Fe +dump_modify aiida format line "%6d %4d %4s %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f %16.10f" +#--------------------------End of the Dump information---------------------------# +#---------------------Start of the Minimization information----------------------# +min_style cg +minimize 0.0001 1e-05 5000 5000 +#----------------------End of the Minimization information-----------------------# +#--------------------Start of the Final Variables information--------------------# +variable final_step equal step +variable final_ke equal ke +variable final_pe equal pe +variable final_press equal press +variable final_pxx equal pxx +variable final_pyy equal pyy +variable final_pzz equal pzz +variable final_etotal equal etotal +variable final_c_pressure_all_aiida equal c_pressure_all_aiida +variable final_c_pressure_all_aiida_1 equal c_pressure_all_aiida[1] +variable final_c_pressure_all_aiida_2 equal c_pressure_all_aiida[2] +variable final_c_pressure_all_aiida_3 equal c_pressure_all_aiida[3] +variable final_c_pressure_all_aiida_4 equal c_pressure_all_aiida[4] +variable final_c_pressure_all_aiida_5 equal c_pressure_all_aiida[5] +variable final_c_pressure_all_aiida_6 equal c_pressure_all_aiida[6] +#---------------------End of the Final Variables information---------------------# +#---------------Start of the Printing Final Variables information----------------# +print "#Final results" file aiida_lammps.yaml +print "final_step: ${final_step}" append aiida_lammps.yaml +print "final_ke: ${final_ke}" append aiida_lammps.yaml +print "final_pe: ${final_pe}" append aiida_lammps.yaml +print "final_press: ${final_press}" append aiida_lammps.yaml +print "final_pxx: ${final_pxx}" append aiida_lammps.yaml +print "final_pyy: ${final_pyy}" append aiida_lammps.yaml +print "final_pzz: ${final_pzz}" append aiida_lammps.yaml +print "final_etotal: ${final_etotal}" append aiida_lammps.yaml +print "final_c_pressure_all_aiida: ${final_c_pressure_all_aiida}" append aiida_lammps.yaml +print "final_c_pressure_all_aiida_1: ${final_c_pressure_all_aiida_1}" append aiida_lammps.yaml +print "final_c_pressure_all_aiida_2: ${final_c_pressure_all_aiida_2}" append aiida_lammps.yaml +print "final_c_pressure_all_aiida_3: ${final_c_pressure_all_aiida_3}" append aiida_lammps.yaml +print "final_c_pressure_all_aiida_4: ${final_c_pressure_all_aiida_4}" append aiida_lammps.yaml +print "final_c_pressure_all_aiida_5: ${final_c_pressure_all_aiida_5}" append aiida_lammps.yaml +print "final_c_pressure_all_aiida_6: ${final_c_pressure_all_aiida_6}" append aiida_lammps.yaml +#----------------End of the Printing Final Variables information-----------------# +#---------------------Start of the write restart information---------------------# +write_restart restart.aiida +#----------------------End of the write restart information----------------------# diff --git a/tests/test_generate_structure.py b/tests/test_generate_structure.py new file mode 100644 index 0000000..8896b2d --- /dev/null +++ b/tests/test_generate_structure.py @@ -0,0 +1,17 @@ +"""Test the structure generation in aiida-lammps""" +import pytest + +from aiida_lammps.common.generate_structure import generate_lammps_structure + + +@pytest.mark.parametrize( + "structure", + ["Fe", "pyrite", "fes_cubic-zincblende", "greigite"], +) +def test_generate( + db_test_app, get_structure_data, structure, file_regression +): # pylint: disable=unused-argument + """Test the structure generation in aiida-lammps""" + structure = get_structure_data(structure) + text, _ = generate_lammps_structure(structure, round_dp=8) + file_regression.check(text) diff --git a/aiida_lammps/tests/test_generate_structure/test_generate_Fe_.txt b/tests/test_generate_structure/test_generate_Fe_.txt similarity index 100% rename from aiida_lammps/tests/test_generate_structure/test_generate_Fe_.txt rename to tests/test_generate_structure/test_generate_Fe_.txt diff --git a/aiida_lammps/tests/test_generate_structure/test_generate_fes_cubic_zincblende_.txt b/tests/test_generate_structure/test_generate_fes_cubic_zincblende_.txt similarity index 100% rename from aiida_lammps/tests/test_generate_structure/test_generate_fes_cubic_zincblende_.txt rename to tests/test_generate_structure/test_generate_fes_cubic_zincblende_.txt diff --git a/aiida_lammps/tests/test_generate_structure/test_generate_greigite_.txt b/tests/test_generate_structure/test_generate_greigite_.txt similarity index 100% rename from aiida_lammps/tests/test_generate_structure/test_generate_greigite_.txt rename to tests/test_generate_structure/test_generate_greigite_.txt diff --git a/aiida_lammps/tests/test_generate_structure/test_generate_pyrite_.txt b/tests/test_generate_structure/test_generate_pyrite_.txt similarity index 100% rename from aiida_lammps/tests/test_generate_structure/test_generate_pyrite_.txt rename to tests/test_generate_structure/test_generate_pyrite_.txt diff --git a/tests/test_lammps_potential_data/test_init_eam_alloy.yaml b/tests/test_lammps_potential_data/test_init_eam_alloy.yaml new file mode 100644 index 0000000..5380269 --- /dev/null +++ b/tests/test_lammps_potential_data/test_init_eam_alloy.yaml @@ -0,0 +1,5 @@ +md5: '2d501fdaffce2501d97f6225e1f6b0a6' +species: ['Fe', 'W'] +pair_style: 'eam/alloy' +atom_style: 'atomic' +default_units: 'metal' diff --git a/tests/test_lammps_potential_data/test_init_eam_alloy_block.txt b/tests/test_lammps_potential_data/test_init_eam_alloy_block.txt new file mode 100644 index 0000000..5230ea1 --- /dev/null +++ b/tests/test_lammps_potential_data/test_init_eam_alloy_block.txt @@ -0,0 +1,4 @@ +#-------------------------Start of Potential information-------------------------# +pair_style eam/alloy +pair_coeff * * potential.dat Fe Fe +#--------------------------End of Potential information--------------------------# diff --git a/tests/test_lammps_potential_data/test_init_meam.yaml b/tests/test_lammps_potential_data/test_init_meam.yaml new file mode 100644 index 0000000..d3d8c5f --- /dev/null +++ b/tests/test_lammps_potential_data/test_init_meam.yaml @@ -0,0 +1,5 @@ +md5: '518b18551d1d9fb7307455fa1ba089d8' +species: ['Fe'] +pair_style: 'meam' +atom_style: 'atomic' +default_units: 'metal' diff --git a/tests/test_lammps_potential_data/test_init_meam_block.txt b/tests/test_lammps_potential_data/test_init_meam_block.txt new file mode 100644 index 0000000..212c32a --- /dev/null +++ b/tests/test_lammps_potential_data/test_init_meam_block.txt @@ -0,0 +1,4 @@ +#-------------------------Start of Potential information-------------------------# +pair_style meam +pair_coeff * * potential.dat Fe Fe +#--------------------------End of Potential information--------------------------# diff --git a/tests/test_lammps_potential_data/test_init_morse.yaml b/tests/test_lammps_potential_data/test_init_morse.yaml new file mode 100644 index 0000000..d295c6f --- /dev/null +++ b/tests/test_lammps_potential_data/test_init_morse.yaml @@ -0,0 +1,5 @@ +md5: '47f9ce87c408caba2ca537e174eb32e9' +species: ['Fe'] +pair_style: 'morse' +atom_style: 'atomic' +default_units: 'metal' diff --git a/tests/test_lammps_potential_data/test_init_morse_block.txt b/tests/test_lammps_potential_data/test_init_morse_block.txt new file mode 100644 index 0000000..bffdae8 --- /dev/null +++ b/tests/test_lammps_potential_data/test_init_morse_block.txt @@ -0,0 +1,4 @@ +#-------------------------Start of Potential information-------------------------# +pair_style morse +pair_coeff * * 6.65905e+00 -4.17400e-01 1.38850e+00 2.84500e+00 +#--------------------------End of Potential information--------------------------# diff --git a/tests/test_lammps_potential_data/test_init_tersoff.yaml b/tests/test_lammps_potential_data/test_init_tersoff.yaml new file mode 100644 index 0000000..907e7cd --- /dev/null +++ b/tests/test_lammps_potential_data/test_init_tersoff.yaml @@ -0,0 +1,5 @@ +md5: 'bde68b23ba1012c8b03ce068d0018514' +species: ['Fe'] +pair_style: 'tersoff' +atom_style: 'atomic' +default_units: 'metal' diff --git a/tests/test_lammps_potential_data/test_init_tersoff_block.txt b/tests/test_lammps_potential_data/test_init_tersoff_block.txt new file mode 100644 index 0000000..22826c6 --- /dev/null +++ b/tests/test_lammps_potential_data/test_init_tersoff_block.txt @@ -0,0 +1,4 @@ +#-------------------------Start of Potential information-------------------------# +pair_style tersoff +pair_coeff * * potential.dat Fe Fe +#--------------------------End of Potential information--------------------------# diff --git a/aiida_lammps/tests/test_parsers.py b/tests/test_parsers.py similarity index 57% rename from aiida_lammps/tests/test_parsers.py rename to tests/test_parsers.py index a0394f6..b97c42c 100644 --- a/aiida_lammps/tests/test_parsers.py +++ b/tests/test_parsers.py @@ -1,13 +1,22 @@ -from io import StringIO +""" +Tests to aiida-lammps parsers. +""" +import io +import os from textwrap import dedent from aiida.cmdline.utils.common import get_calcjob_report from aiida.orm import FolderData from aiida.plugins import ParserFactory import pytest +import yaml + +from aiida_lammps.common.raw_parsers import parse_final_data, parse_logfile +from .utils import TEST_DIR def get_log(): + """Get the reference values for the log parser""" return dedent( """\ units metal @@ -19,6 +28,7 @@ def get_log(): def get_traj_force(): + """Get the reference values for the trajectory parser""" return dedent( """\ ITEM: TIMESTEP @@ -44,14 +54,18 @@ def get_traj_force(): "plugin_name", ["lammps.force", "lammps.optimize", "lammps.md", "lammps.md.multi"] ) def test_missing_log(db_test_app, plugin_name): - + """Check if the log file is produced during calculation.""" retrieved = FolderData() calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved) parser = ParserFactory(plugin_name) with db_test_app.sandbox_folder() as temp_path: - results, calcfunction = parser.parse_from_node( - calc_node, retrieved_temporary_folder=temp_path.abspath + ( + results, + calcfunction, + ) = parser.parse_from_node( # pylint: disable=unused-variable + calc_node, + retrieved_temporary_folder=temp_path.abspath, ) assert calcfunction.is_finished, calcfunction.exception @@ -66,17 +80,21 @@ def test_missing_log(db_test_app, plugin_name): "plugin_name", ["lammps.force", "lammps.optimize", "lammps.md", "lammps.md.multi"] ) def test_missing_traj(db_test_app, plugin_name): - + """Check if the trajectory file is produced during calculation.""" retrieved = FolderData() - retrieved.put_object_from_filelike(StringIO(get_log()), "log.lammps") - retrieved.put_object_from_filelike(StringIO(""), "_scheduler-stdout.txt") - retrieved.put_object_from_filelike(StringIO(""), "_scheduler-stderr.txt") + retrieved.put_object_from_filelike(io.StringIO(get_log()), "log.lammps") + retrieved.put_object_from_filelike(io.StringIO(""), "_scheduler-stdout.txt") + retrieved.put_object_from_filelike(io.StringIO(""), "_scheduler-stderr.txt") calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved) parser = ParserFactory(plugin_name) with db_test_app.sandbox_folder() as temp_path: - results, calcfunction = parser.parse_from_node( - calc_node, retrieved_temporary_folder=temp_path.abspath + ( + results, + calcfunction, + ) = parser.parse_from_node( # pylint: disable=unused-variable + calc_node, + retrieved_temporary_folder=temp_path.abspath, ) assert calcfunction.is_finished, calcfunction.exception @@ -91,7 +109,7 @@ def test_missing_traj(db_test_app, plugin_name): "plugin_name", ["lammps.force", "lammps.optimize", "lammps.md", "lammps.md.multi"] ) def test_empty_log(db_test_app, plugin_name): - + """Check if the lammps log is empty.""" retrieved = FolderData() for filename in [ "log.lammps", @@ -99,7 +117,7 @@ def test_empty_log(db_test_app, plugin_name): "_scheduler-stdout.txt", "_scheduler-stderr.txt", ]: - retrieved.put_object_from_filelike(StringIO(""), filename) + retrieved.put_object_from_filelike(io.StringIO(""), filename) calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved) parser = ParserFactory(plugin_name) @@ -107,8 +125,12 @@ def test_empty_log(db_test_app, plugin_name): with db_test_app.sandbox_folder() as temp_path: with temp_path.open("x-trajectory.lammpstrj", "w"): pass - results, calcfunction = parser.parse_from_node( - calc_node, retrieved_temporary_folder=temp_path.abspath + ( + results, + calcfunction, + ) = parser.parse_from_node( # pylint: disable=unused-variable + calc_node, + retrieved_temporary_folder=temp_path.abspath, ) assert calcfunction.is_finished, calcfunction.exception @@ -123,23 +145,27 @@ def test_empty_log(db_test_app, plugin_name): "plugin_name", ["lammps.force", "lammps.optimize", "lammps.md", "lammps.md.multi"] ) def test_empty_traj(db_test_app, plugin_name): - + """Check if the lammps trajectory file is empty.""" retrieved = FolderData() - retrieved.put_object_from_filelike(StringIO(get_log()), "log.lammps") + retrieved.put_object_from_filelike(io.StringIO(get_log()), "log.lammps") for filename in [ "trajectory.lammpstrj", "_scheduler-stdout.txt", "_scheduler-stderr.txt", ]: - retrieved.put_object_from_filelike(StringIO(""), filename) + retrieved.put_object_from_filelike(io.StringIO(""), filename) calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved) parser = ParserFactory(plugin_name) with db_test_app.sandbox_folder() as temp_path: with temp_path.open("x-trajectory.lammpstrj", "w"): pass - results, calcfunction = parser.parse_from_node( - calc_node, retrieved_temporary_folder=temp_path.abspath + ( + results, + calcfunction, + ) = parser.parse_from_node( # pylint: disable=unused-variable + calc_node, + retrieved_temporary_folder=temp_path.abspath, ) assert calcfunction.is_finished, calcfunction.exception @@ -154,16 +180,24 @@ def test_empty_traj(db_test_app, plugin_name): "plugin_name", ["lammps.force", "lammps.optimize", "lammps.md", "lammps.md.multi"] ) def test_run_error(db_test_app, plugin_name): - + """Check if the parser runs without producing errors.""" retrieved = FolderData() - retrieved.put_object_from_filelike(StringIO(get_log()), "log.lammps") retrieved.put_object_from_filelike( - StringIO(get_traj_force()), "x-trajectory.lammpstrj" + io.StringIO(get_log()), + "log.lammps", + ) + retrieved.put_object_from_filelike( + io.StringIO(get_traj_force()), + "x-trajectory.lammpstrj", ) retrieved.put_object_from_filelike( - StringIO("ERROR description"), "_scheduler-stdout.txt" + io.StringIO("ERROR description"), + "_scheduler-stdout.txt", + ) + retrieved.put_object_from_filelike( + io.StringIO(""), + "_scheduler-stderr.txt", ) - retrieved.put_object_from_filelike(StringIO(""), "_scheduler-stderr.txt") calc_node = db_test_app.generate_calcjob_node(plugin_name, retrieved) parser = ParserFactory(plugin_name) @@ -171,8 +205,12 @@ def test_run_error(db_test_app, plugin_name): with db_test_app.sandbox_folder() as temp_path: with temp_path.open("x-trajectory.lammpstrj", "w") as handle: handle.write(get_traj_force()) - results, calcfunction = parser.parse_from_node( - calc_node, retrieved_temporary_folder=temp_path.abspath + ( + results, + calcfunction, + ) = parser.parse_from_node( # pylint: disable=unused-variable + calc_node, + retrieved_temporary_folder=temp_path.abspath, ) print(get_calcjob_report(calc_node)) @@ -183,3 +221,49 @@ def test_run_error(db_test_app, plugin_name): calcfunction.exit_status == calc_node.process_class.exit_codes.ERROR_LAMMPS_RUN.status ) + + +def test_parser_log(): + """ + Test the parser for the ``log.lammps`` file. + """ + filename = os.path.join( + TEST_DIR, + "input_files", + "parsers", + "log.lammps", + ) + + parsed_data = parse_logfile(filename=filename) + + reference_filename = os.path.join( + TEST_DIR, + "test_raw_parsers", + "test_parse_log.yaml", + ) + + with io.open(reference_filename) as handle: + reference_data = yaml.load(handle, Loader=yaml.Loader) + + assert ( + parsed_data == reference_data + ), 'content of "log.lammps" differs from reference' + + +def test_parse_final_variables(): + """ + Test the parser for the final variables + """ + filename = os.path.join( + TEST_DIR, + "input_files", + "parsers", + "aiida_lammps.yaml", + ) + + parsed_data = parse_final_data(filename=filename) + + assert isinstance(parsed_data, dict), "the parsed data is not of the correct format" + + assert "final_step" in parsed_data, "no step information present" + assert "final_etotal" in parsed_data, "no total energy information present" diff --git a/tests/test_potential_data.py b/tests/test_potential_data.py new file mode 100644 index 0000000..98bbf71 --- /dev/null +++ b/tests/test_potential_data.py @@ -0,0 +1,173 @@ +"""Test the functionality of the lammps potential data object""" + +import io +import os + +import pytest +import yaml + +from aiida_lammps.common import input_generator +from aiida_lammps.data.lammps_potential import LammpsPotentialData +from aiida_lammps.data.potential import EmpiricalPotential +from .utils import TEST_DIR + + +def test_list_potentials(): + """Test that all the supported potential types are recognized.""" + assert set(EmpiricalPotential.list_types()).issuperset( + ["eam", "lennard_jones", "reaxff", "tersoff"] + ) + + +def test_load_type(): + """Test that an specific potential can be loaded""" + EmpiricalPotential.load_type("eam") + + +@pytest.mark.parametrize( + "potential_type", + ["lennard-jones", "tersoff", "eam", "reaxff"], +) +def test_init( + db_test_app, # pylint: disable=unused-argument + get_potential_data, + potential_type, + data_regression, +): + """Test that the potential can be generated""" + potential = get_potential_data(potential_type) + node = EmpiricalPotential( + potential_type=potential.type, + data=potential.data, + ) + data_regression.check(node.attributes) + + +@pytest.mark.parametrize("potential_type", ["tersoff"]) +def test_potential_files( + db_test_app, # pylint: disable=unused-argument + get_potential_data, + potential_type, + file_regression, +): + """Test that one can read the potential content.""" + potential = get_potential_data(potential_type) + node = EmpiricalPotential( + potential_type=potential.type, + data=potential.data, + ) + file_regression.check(node.get_object_content("potential.pot", "r")) + + +@pytest.mark.parametrize( + "potential_type", + ["lennard-jones", "tersoff", "eam", "reaxff"], +) +def test_input_lines( + db_test_app, # pylint: disable=unused-argument + get_potential_data, + potential_type, + file_regression, +): + """Test that one can get the potential lines for a given aiida-lammps potential""" + potential = get_potential_data(potential_type) + node = EmpiricalPotential( + potential_type=potential.type, + data=potential.data, + ) + file_regression.check(node.get_input_lines()) + + +@pytest.mark.parametrize( + "potential_type", + ["tersoff", "eam_alloy", "meam", "morse"], +) +def test_lammps_potentials_init( + db_test_app, # pylint: disable=unused-argument + get_lammps_potential_data, + potential_type, +): + """Test the LAMMPS potential data type.""" + + potential_information = get_lammps_potential_data(potential_type) + node = LammpsPotentialData.get_or_create( + source=potential_information["filename"], + filename=potential_information["filename"], + **potential_information["parameters"], + ) + + reference_file = os.path.join( + TEST_DIR, + "test_lammps_potential_data", + f"test_init_{potential_type}.yaml", + ) + + with io.open(reference_file, "r") as handler: + reference_values = yaml.load(handler, yaml.SafeLoader) + + _attributes = ["md5", "pair_style", "species", "atom_style", "default_units"] + + for _attribute in _attributes: + _msg = f'attribute "{_attribute}" does not match between reference and current value' + assert reference_values[_attribute] == node.get_attribute(_attribute), _msg + + +@pytest.mark.parametrize( + "potential_type", + ["tersoff", "eam_alloy", "meam", "morse"], +) +def test_lammps_potentials_files( + db_test_app, # pylint: disable=unused-argument + get_lammps_potential_data, + potential_type, +): + """Test the LAMMPS potential data type.""" + + potential_information = get_lammps_potential_data(potential_type) + node = LammpsPotentialData.get_or_create( + source=potential_information["filename"], + filename=potential_information["filename"], + **potential_information["parameters"], + ) + + _msg = "content of the files differ" + assert node.get_content().split("\n") == potential_information[ + "potential_data" + ].split("\n"), _msg + + +@pytest.mark.parametrize( + "potential_type", + ["tersoff", "eam_alloy", "meam", "morse"], +) +def test_lammps_potentials_input_block( + db_test_app, # pylint: disable=unused-argument + get_lammps_potential_data, + potential_type, +): + """Test the LAMMPS potential data type.""" + + potential_information = get_lammps_potential_data(potential_type) + node = LammpsPotentialData.get_or_create( + source=potential_information["filename"], + filename=potential_information["filename"], + **potential_information["parameters"], + ) + + potential_block = input_generator.write_potential_block( + parameters_potential={}, + potential_file="potential.dat", + potential=node, + structure=potential_information["structure"], + ) + + reference_file = os.path.join( + TEST_DIR, + "test_lammps_potential_data", + f"test_init_{potential_type}_block.txt", + ) + + with io.open(reference_file, "r") as handler: + reference_value = handler.read() + + assert potential_block == reference_value, "content of the potential blocks differ" diff --git a/aiida_lammps/tests/test_potential_data/test_init.yml b/tests/test_potential_data/test_init.yml similarity index 100% rename from aiida_lammps/tests/test_potential_data/test_init.yml rename to tests/test_potential_data/test_init.yml diff --git a/aiida_lammps/tests/test_potential_data/test_init_eam_.yml b/tests/test_potential_data/test_init_eam_.yml similarity index 100% rename from aiida_lammps/tests/test_potential_data/test_init_eam_.yml rename to tests/test_potential_data/test_init_eam_.yml diff --git a/aiida_lammps/tests/test_potential_data/test_init_lennard_jones_.yml b/tests/test_potential_data/test_init_lennard_jones_.yml similarity index 100% rename from aiida_lammps/tests/test_potential_data/test_init_lennard_jones_.yml rename to tests/test_potential_data/test_init_lennard_jones_.yml diff --git a/aiida_lammps/tests/test_potential_data/test_init_reaxff_.yml b/tests/test_potential_data/test_init_reaxff_.yml similarity index 100% rename from aiida_lammps/tests/test_potential_data/test_init_reaxff_.yml rename to tests/test_potential_data/test_init_reaxff_.yml diff --git a/aiida_lammps/tests/test_potential_data/test_init_tersoff_.yml b/tests/test_potential_data/test_init_tersoff_.yml similarity index 100% rename from aiida_lammps/tests/test_potential_data/test_init_tersoff_.yml rename to tests/test_potential_data/test_init_tersoff_.yml diff --git a/aiida_lammps/tests/test_potential_data/test_input_lines_eam_.txt b/tests/test_potential_data/test_input_lines_eam_.txt similarity index 100% rename from aiida_lammps/tests/test_potential_data/test_input_lines_eam_.txt rename to tests/test_potential_data/test_input_lines_eam_.txt diff --git a/aiida_lammps/tests/test_potential_data/test_input_lines_lennard_jones_.txt b/tests/test_potential_data/test_input_lines_lennard_jones_.txt similarity index 100% rename from aiida_lammps/tests/test_potential_data/test_input_lines_lennard_jones_.txt rename to tests/test_potential_data/test_input_lines_lennard_jones_.txt diff --git a/aiida_lammps/tests/test_potential_data/test_input_lines_reaxff_.txt b/tests/test_potential_data/test_input_lines_reaxff_.txt similarity index 100% rename from aiida_lammps/tests/test_potential_data/test_input_lines_reaxff_.txt rename to tests/test_potential_data/test_input_lines_reaxff_.txt diff --git a/aiida_lammps/tests/test_potential_data/test_input_lines_tersoff_.txt b/tests/test_potential_data/test_input_lines_tersoff_.txt similarity index 100% rename from aiida_lammps/tests/test_potential_data/test_input_lines_tersoff_.txt rename to tests/test_potential_data/test_input_lines_tersoff_.txt diff --git a/aiida_lammps/tests/test_potential_data/test_potential_files_tersoff_.txt b/tests/test_potential_data/test_potential_files_tersoff_.txt similarity index 100% rename from aiida_lammps/tests/test_potential_data/test_potential_files_tersoff_.txt rename to tests/test_potential_data/test_potential_files_tersoff_.txt diff --git a/tests/test_raw_parsers/test_parse_log.yaml b/tests/test_raw_parsers/test_parse_log.yaml new file mode 100644 index 0000000..3c1032b --- /dev/null +++ b/tests/test_raw_parsers/test_parse_log.yaml @@ -0,0 +1,794 @@ +global: + bin: standard + bins: + - 1 + - 1 + - 1 + binsize: 4.06435 + ghost_atom_cutoff: 8.1287 + master_list_distance_cutoff: 8.1287 + max_neighbors_atom: 2000 + steps_per_second: 45452.422 + total_wall_time: 0:00:00 + units_style: metal +time_dependent: + KinEng: + - 0.11633413 + - 0.1160651 + - 0.11526118 + - 0.11393034 + - 0.11208533 + - 0.10974542 + - 0.10693394 + - 0.10367882 + - 0.10001284 + - 0.095973035 + - 0.091600017 + - 0.086938814 + - 0.082035633 + - 0.076941123 + - 0.07170639 + - 0.066385324 + - 0.061031577 + - 0.055699954 + - 0.050444596 + - 0.045318363 + - 0.040373412 + - 0.03565954 + - 0.031223281 + - 0.027107811 + - 0.023353261 + - 0.019995313 + - 0.017064736 + - 0.014587164 + - 0.012582962 + - 0.011066833 + - 0.010047783 + - 0.0095290234 + - 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a/aiida_lammps/tests/test_raw_parsers/test_parse_trajectory_file.yml b/tests/test_raw_parsers/test_parse_trajectory_file.yml similarity index 100% rename from aiida_lammps/tests/test_raw_parsers/test_parse_trajectory_file.yml rename to tests/test_raw_parsers/test_parse_trajectory_file.yml diff --git a/aiida_lammps/tests/test_reaxff_parse.py b/tests/test_reaxff_parse.py similarity index 98% rename from aiida_lammps/tests/test_reaxff_parse.py rename to tests/test_reaxff_parse.py index 14e3011..2eca03f 100644 --- a/aiida_lammps/tests/test_reaxff_parse.py +++ b/tests/test_reaxff_parse.py @@ -1,3 +1,4 @@ +"""Test the reaxff parser""" from textwrap import dedent from aiida_lammps.common.reaxff_convert import read_lammps_format, write_lammps_format @@ -429,22 +430,26 @@ def test_read_lammps_format(data_regression): + """Check that the reaxff potential is compatible with the lammps format""" output = read_lammps_format(lammps_file1.splitlines()) data_regression.check(output) def test_round_trip_lammps_format(file_regression): + """Check that one can write the reaxff potential""" data = read_lammps_format(lammps_file1.splitlines()) output = write_lammps_format(data) file_regression.check(output) def test_read_lammps_format2(data_regression): + """Check that the reaxff potential is compatible with the second lammps format""" output = read_lammps_format(lammps_file2.splitlines()) data_regression.check(output) def test_round_trip_lammps_format2(file_regression): + """Check that one can write the reaxff potential in the second format""" data = read_lammps_format(lammps_file2.splitlines()) output = write_lammps_format(data) file_regression.check(output) diff --git a/aiida_lammps/tests/test_reaxff_parse/test_read_lammps_format.yml b/tests/test_reaxff_parse/test_read_lammps_format.yml similarity index 100% rename from aiida_lammps/tests/test_reaxff_parse/test_read_lammps_format.yml rename to tests/test_reaxff_parse/test_read_lammps_format.yml diff --git a/aiida_lammps/tests/test_reaxff_parse/test_read_lammps_format2.yml b/tests/test_reaxff_parse/test_read_lammps_format2.yml similarity index 100% rename from aiida_lammps/tests/test_reaxff_parse/test_read_lammps_format2.yml rename to tests/test_reaxff_parse/test_read_lammps_format2.yml diff --git a/aiida_lammps/tests/test_reaxff_parse/test_round_trip_lammps_format.txt b/tests/test_reaxff_parse/test_round_trip_lammps_format.txt similarity index 100% rename from aiida_lammps/tests/test_reaxff_parse/test_round_trip_lammps_format.txt rename to tests/test_reaxff_parse/test_round_trip_lammps_format.txt diff --git a/aiida_lammps/tests/test_reaxff_parse/test_round_trip_lammps_format2.txt b/tests/test_reaxff_parse/test_round_trip_lammps_format2.txt similarity index 100% rename from aiida_lammps/tests/test_reaxff_parse/test_round_trip_lammps_format2.txt rename to tests/test_reaxff_parse/test_round_trip_lammps_format2.txt diff --git a/aiida_lammps/tests/test_trajectory.py b/tests/test_trajectory.py similarity index 63% rename from aiida_lammps/tests/test_trajectory.py rename to tests/test_trajectory.py index 394c079..7c80a5a 100644 --- a/aiida_lammps/tests/test_trajectory.py +++ b/tests/test_trajectory.py @@ -1,12 +1,14 @@ +"""Tests for the aiida-lammps trajectory data type""" import io import os from aiida_lammps.common.parse_trajectory import create_structure, iter_trajectories from aiida_lammps.data.trajectory import LammpsTrajectory -from aiida_lammps.tests.utils import TEST_DIR, recursive_round +from .utils import TEST_DIR, recursive_round def test_iter_trajectories(data_regression): + """Test that one can iterate over the trajectory steps""" path = os.path.join(TEST_DIR, "input_files", "trajectory.lammpstrj") output = [] with io.open(path) as handle: @@ -18,7 +20,10 @@ def test_iter_trajectories(data_regression): data_regression.check(output) -def test_create_structure(db_test_app, data_regression): +def test_create_structure( + db_test_app, data_regression +): # pylint: disable=unused-argument + """Test that one can create an structure from a trajectory step""" path = os.path.join(TEST_DIR, "input_files", "trajectory.lammpstrj") with io.open(path) as handle: traj_block = next(iter_trajectories(handle)) @@ -27,19 +32,28 @@ def test_create_structure(db_test_app, data_regression): data_regression.check(recursive_round(structure.attributes, 2, apply_lists=True)) -def test_lammps_trajectory_data(db_test_app, data_regression): +def test_lammps_trajectory_data( + db_test_app, data_regression +): # pylint: disable=unused-argument + """Test that one can generate a trajectory from a file""" path = os.path.join(TEST_DIR, "input_files", "trajectory.lammpstrj") data = LammpsTrajectory(path) data_regression.check(data.attributes) -def test_lammpstraj_get_step_string(db_test_app, file_regression): +def test_lammpstraj_get_step_string( + db_test_app, file_regression +): # pylint: disable=unused-argument + """Get the step information from a trajectory data file""" path = os.path.join(TEST_DIR, "input_files", "trajectory.lammpstrj") data = LammpsTrajectory(path) file_regression.check(data.get_step_string(-1)) -def test_lammpstraj_get_step_struct(db_test_app, data_regression): +def test_lammpstraj_get_step_struct( + db_test_app, data_regression +): # pylint: disable=unused-argument + """Get the structure data for a given trajectory step""" path = os.path.join(TEST_DIR, "input_files", "trajectory.lammpstrj") data = LammpsTrajectory(path) data_regression.check( @@ -47,7 +61,8 @@ def test_lammpstraj_get_step_struct(db_test_app, data_regression): ) -def test_lammpstraj_timesteps(db_test_app): +def test_lammpstraj_timesteps(db_test_app): # pylint: disable=unused-argument + """Get the list of timesteps for the trajectory data""" path = os.path.join(TEST_DIR, "input_files", "trajectory.lammpstrj") data = LammpsTrajectory(path) assert data.time_steps == [ @@ -75,7 +90,8 @@ def test_lammpstraj_timesteps(db_test_app): ] -def test_write_as_lammps(db_test_app, tmp_path): +def test_write_as_lammps(db_test_app, tmp_path): # pylint: disable=unused-argument + """Test that one can write the trajectory in a lammps compatible format""" path = os.path.join(TEST_DIR, "input_files", "trajectory.lammpstrj") data = LammpsTrajectory(path) with tmp_path.joinpath("trajectory.lammpstrj").open(mode="wb") as handle: diff --git a/aiida_lammps/tests/test_trajectory/test_create_structure.yml b/tests/test_trajectory/test_create_structure.yml similarity index 100% rename from aiida_lammps/tests/test_trajectory/test_create_structure.yml rename to tests/test_trajectory/test_create_structure.yml diff --git a/aiida_lammps/tests/test_trajectory/test_iter_trajectories.yml b/tests/test_trajectory/test_iter_trajectories.yml similarity index 100% rename from aiida_lammps/tests/test_trajectory/test_iter_trajectories.yml rename to tests/test_trajectory/test_iter_trajectories.yml diff --git a/aiida_lammps/tests/test_trajectory/test_lammps_trajectory_data.yml b/tests/test_trajectory/test_lammps_trajectory_data.yml similarity index 83% rename from aiida_lammps/tests/test_trajectory/test_lammps_trajectory_data.yml rename to tests/test_trajectory/test_lammps_trajectory_data.yml index 1f7d900..5339e1d 100644 --- a/aiida_lammps/tests/test_trajectory/test_lammps_trajectory_data.yml +++ b/tests/test_trajectory/test_lammps_trajectory_data.yml @@ -12,5 +12,5 @@ field_names: number_atoms: 12 number_steps: 21 timestep_filename: timesteps.txt -traj_filename: trajectory.zip +trajectory_filename: trajectory.zip zip_prefix: step- diff --git a/aiida_lammps/tests/test_trajectory/test_lammpstraj_get_step_string.txt b/tests/test_trajectory/test_lammpstraj_get_step_string.txt similarity index 100% rename from aiida_lammps/tests/test_trajectory/test_lammpstraj_get_step_string.txt rename to tests/test_trajectory/test_lammpstraj_get_step_string.txt diff --git a/aiida_lammps/tests/test_trajectory/test_lammpstraj_get_step_struct.yml b/tests/test_trajectory/test_lammpstraj_get_step_struct.yml similarity index 100% rename from aiida_lammps/tests/test_trajectory/test_lammpstraj_get_step_struct.yml rename to tests/test_trajectory/test_lammpstraj_get_step_struct.yml diff --git a/aiida_lammps/tests/utils.py b/tests/utils.py similarity index 64% rename from aiida_lammps/tests/utils.py rename to tests/utils.py index 2b36f62..1eeefbb 100644 --- a/aiida_lammps/tests/utils.py +++ b/tests/utils.py @@ -1,3 +1,4 @@ +"""Set of functions to test the aiida-lammps functionality.""" from collections.abc import Mapping from contextlib import contextmanager import distutils.spawn @@ -6,6 +7,15 @@ import subprocess import sys +from aiida.common import NotExistent +from aiida.common.folders import SandboxFolder +from aiida.common.links import LinkType +from aiida.engine.utils import instantiate_process +from aiida.manage.manager import get_manager +from aiida.orm import CalcJobNode, Code, Computer +from aiida.plugins import CalculationFactory, DataFactory, ParserFactory +from aiida.plugins.entry_point import format_entry_point_string + TEST_DIR = os.path.dirname(os.path.realpath(__file__)) @@ -58,20 +68,12 @@ def get_path_to_executable(executable): def get_or_create_local_computer(work_directory, name="localhost"): """Retrieve or setup a local computer - Parameters - ---------- - work_directory : str - path to a local directory for running computations in - name : str - name of the computer + :param work_directory: str path to a local directory for running computations in + :param name: str name of the computer - Returns - ------- - aiida.orm.computers.Computer + :return: aiida.orm.computers.Computer """ - from aiida.common import NotExistent - from aiida.orm import Computer try: computer = Computer.objects.get(label=name) @@ -92,15 +94,13 @@ def get_or_create_local_computer(work_directory, name="localhost"): def get_or_create_code(entry_point, computer, executable, exec_path=None): """Setup code on localhost computer""" - from aiida.common import NotExistent - from aiida.orm import Code, Computer if isinstance(computer, str): computer = Computer.objects.get(label=computer) try: - code = Code.objects.get( - label="{}-{}-{}".format(entry_point, executable, computer.label) + code = Code.objects.get( # pylint: disable=no-member + label=f"{entry_point}-{executable}-{computer.label}" ) except NotExistent: if exec_path is None: @@ -108,7 +108,7 @@ def get_or_create_code(entry_point, computer, executable, exec_path=None): code = Code( input_plugin_name=entry_point, remote_computer_exec=[computer, exec_path] ) - code.label = "{}-{}-{}".format(entry_point, executable, computer.label) + code.label = f"{entry_point}-{executable}-{computer.label}" code.store() return code @@ -143,30 +143,31 @@ def get_default_metadata( } -def recursive_round(ob, dp, apply_lists=False): - """ map a function on to all values of a nested dictionary """ - if isinstance(ob, Mapping): - return {k: recursive_round(v, dp, apply_lists) for k, v in ob.items()} - elif apply_lists and isinstance(ob, (list, tuple)): - return [recursive_round(v, dp, apply_lists) for v in ob] - elif isinstance(ob, float): - return round(ob, dp) - else: - return ob +def recursive_round(check_object, precision, apply_lists=False): + """Map a function on to all values of a nested dictionary""" + if isinstance(check_object, Mapping): + return { + k: recursive_round(v, precision, apply_lists) + for k, v in check_object.items() + } + if apply_lists and isinstance(check_object, (list, tuple)): + return [recursive_round(v, precision, apply_lists) for v in check_object] + if isinstance(check_object, float): + return round(check_object, precision) + return check_object class AiidaTestApp(object): + """A class providing methods for testing purposes""" + + # pylint: disable=useless-object-inheritance def __init__(self, work_directory, executable_map, environment=None): """a class providing methods for testing purposes - Parameters - ---------- - work_directory : str - path to a local work directory (used when creating computers) - executable_map : dict - mapping of computation entry points to the executable name - environment : None or aiida.manage.fixtures.FixtureManager - manager of a temporary AiiDA environment + :param work_directory: str path to a local work directory (used when creating computers) + :param executable_map: dict mapping of computation entry points to the executable name + :param environment: None or aiida.manage.fixtures.FixtureManager manager + of a temporary AiiDA environment """ self._environment = environment @@ -194,36 +195,35 @@ def get_or_create_code(self, entry_point, computer_name="localhost"): try: executable = self._executables[entry_point] - except KeyError: + except KeyError as key_error: raise KeyError( - "Entry point {} not recognized. Allowed values: {}".format( - entry_point, self._executables.keys() - ) - ) + f"Entry point {entry_point} not recognized. " + f"Allowed values: {self._executables.keys()}" + ) from key_error return get_or_create_code(entry_point, computer, executable) @staticmethod def get_default_metadata( - max_num_machines=1, max_wallclock_seconds=1800, with_mpi=False + max_num_machines=1, + max_wallclock_seconds=1800, + with_mpi=False, ): - return get_default_metadata(max_num_machines, max_wallclock_seconds, with_mpi) + """Get the metadata for a calculation""" + return get_default_metadata( + max_num_machines, + max_wallclock_seconds, + with_mpi, + ) @staticmethod def get_parser_cls(entry_point_name): """load a parser class - Parameters - ---------- - entry_point_name : str - entry point name of the parser class - - Returns - ------- - aiida.parsers.parser.Parser + :param entry_point_name: str entry point name of the parser class + :return: aiida.parsers.parser.Parser """ - from aiida.plugins import ParserFactory return ParserFactory(entry_point_name) @@ -231,17 +231,10 @@ def get_parser_cls(entry_point_name): def get_data_node(entry_point_name, **kwargs): """load a data node instance - Parameters - ---------- - entry_point_name : str - entry point name of the data node class - - Returns - ------- - aiida.orm.nodes.data.Data + :param entry_point_name: str entry point name of the data node class + :return: aiida.orm.nodes.data.Data """ - from aiida.plugins import DataFactory return DataFactory(entry_point_name)(**kwargs) @@ -249,41 +242,28 @@ def get_data_node(entry_point_name, **kwargs): def get_calc_cls(entry_point_name): """load a data node class - Parameters - ---------- - entry_point_name : str - entry point name of the data node class + :param entry_point_name: str entry point name of the data node class """ - from aiida.plugins import CalculationFactory return CalculationFactory(entry_point_name) def generate_calcjob_node( - self, entry_point_name, retrieved, computer_name="localhost", attributes=None + self, + entry_point_name, + retrieved, + computer_name="localhost", + attributes=None, ): """Fixture to generate a mock `CalcJobNode` for testing parsers. - Parameters - ---------- - entry_point_name : str - entry point name of the calculation class - retrieved : aiida.orm.FolderData - containing the file(s) to be parsed - computer_name : str - used to get or create a ``Computer``, by default 'localhost' - attributes : None or dict - any additional attributes to set on the node - - Returns - ------- - aiida.orm.CalcJobNode - instance with the `retrieved` node linked as outgoing + :param entry_point_name: str entry point name of the calculation class + :param retrieved: aiida.orm.FolderData containing the file(s) to be parsed + :param computer_name: str used to get or create a ``Computer``, by default 'localhost' + :param attributes: None or dict any additional attributes to set on the node + :return: aiida.orm.CalcJobNode instance with the `retrieved` node linked as outgoing """ - from aiida.common.links import LinkType - from aiida.orm import CalcJobNode - from aiida.plugins.entry_point import format_entry_point_string process = self.get_calc_cls(entry_point_name) computer = self.get_or_create_computer(computer_name) @@ -301,25 +281,25 @@ def generate_calcjob_node( node.set_option("max_wallclock_seconds", 1800) if attributes: - node.set_attributes(attributes) + node.set_attributes(attributes) # pylint: disable=no-member node.store() - retrieved.add_incoming(node, link_type=LinkType.CREATE, link_label="retrieved") + retrieved.add_incoming( + node, + link_type=LinkType.CREATE, + link_label="retrieved", + ) retrieved.store() return node @contextmanager - def sandbox_folder(self): + def sandbox_folder(self): # pylint: disable=no-self-use """AiiDA folder object context. - Yields - ------ - aiida.common.folders.SandboxFolder - + :return: aiida.common.folders.SandboxFolder """ - from aiida.common.folders import SandboxFolder with SandboxFolder() as folder: yield folder @@ -332,16 +312,10 @@ def generate_calcinfo(entry_point_name, folder, inputs=None): and `prepare_for_submission` is called to populate the supplied folder, with raw inputs. - Parameters - ---------- - entry_point_name: str - folder: aiida.common.folders.Folder - inputs: dict or None - + :param entry_point_name: str + :param folder: aiida.common.folders.Folder + :param inputs: dict or None """ - from aiida.engine.utils import instantiate_process - from aiida.manage.manager import get_manager - from aiida.plugins import CalculationFactory manager = get_manager() runner = manager.get_runner() diff --git a/tox.ini b/tox.ini index a3b8fad..e7a2c14 100644 --- a/tox.ini +++ b/tox.ini @@ -11,7 +11,7 @@ envlist = py37 [testenv] -use_develop = true +usedevelop = true [testenv:py{37,38,39}] extras = testing @@ -29,6 +29,7 @@ allowlist_externals = echo commands = clean: rm -rf docs/_build + clean: rm -rf docs/source/reference/apidoc sphinx-build -n -W --keep-going -c docs/source docs/source docs/_build commands_post = echo "open docs/_build/index.html"