diff --git a/docs/api.rst b/docs/api.rst index 03c4a72..c3675f0 100644 --- a/docs/api.rst +++ b/docs/api.rst @@ -7,3 +7,5 @@ This is the Python API for phonoLAMMPS .. automodule:: phonolammps :members: + +end \ No newline at end of file diff --git a/docs/conf.py b/docs/conf.py index 4e64705..8e83f58 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -83,18 +83,8 @@ # If true, `todo` and `todoList` produce output, else they produce nothing. todo_include_todos = False +autodoc_mock_imports = ['lammps', 'lammps', 'phonopy'] -# autodoc_mock_imports = ['lammps', 'lammps.lammps'] - -from unittest.mock import MagicMock - -class Mock(MagicMock): - @classmethod - def __getattr__(cls, name): - return MagicMock() - -MOCK_MODULES = ['lammps'] -sys.modules.update((mod_name, Mock()) for mod_name in MOCK_MODULES) # -- Options for HTML output ---------------------------------------------- diff --git a/docs/requirements.rst b/docs/requirements.rst index 6925567..a008356 100644 --- a/docs/requirements.rst +++ b/docs/requirements.rst @@ -14,6 +14,9 @@ Mandatory requirements - phonopy (https://atztogo.github.io/phonopy/) - LAMMPS python interface (https://lammps.sandia.gov/doc/Python_library.html) +*Note: LAMMPS python interface may need to be installed manually from LAMMPS source. +Check LAMMPS manual for further information* + Optional requirements for phonon band structure preview ------------------------------------------------------- - matplotlib diff --git a/examples/Si/FORCE_CONSTANTS b/examples/Si/FORCE_CONSTANTS index 1042c6c..476f257 100644 --- a/examples/Si/FORCE_CONSTANTS +++ b/examples/Si/FORCE_CONSTANTS @@ -1,16385 +1,16385 @@ 64 64 1 1 - 14.888785733500310 -0.000822077777158 -0.000822077777159 - -0.000822077777158 14.888785733500306 -0.000822077777158 - -0.000822077777159 -0.000822077777158 14.888785733500310 + 15.316730650876876 0.000000000000000 0.000000000000000 + 0.000000000000000 15.316730650876874 0.000000000000000 + 0.000000000000000 -0.000000000000000 15.316730650876874 1 2 - 0.003690887200383 0.000822077777159 0.000822077777159 - 0.000822077777158 -0.002913822059236 -0.000822077777160 - 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""" def get_path_using_seek_path(self): @@ -39,12 +38,11 @@ def get_path_using_seek_path(self): try: import seekpath - structure = self._structure - cell = structure.get_cell() - positions = structure.get_scaled_positions() - numbers = np.unique(structure.get_chemical_symbols(), return_inverse=True)[1] - structure = (cell, positions, numbers) - path_data = seekpath.get_path(structure) + cell = self._structure.get_cell() + positions = self._structure.get_scaled_positions() + numbers = np.unique(self._structure.get_chemical_symbols(), return_inverse=True)[1] + + path_data = seekpath.get_path((cell, positions, numbers)) labels = path_data['point_coords'] @@ -71,6 +69,7 @@ def get_force_constants(self, include_data_set=False): phonon = get_phonon(self._structure, setup_forces=False, super_cell_phonon=self._supercell_matrix, + primitive_matrix=self._primitive_matrix, NAC=self._NAC, symmetrize=self._symmetrize) @@ -102,6 +101,8 @@ def get_force_constants(self, include_data_set=False): def plot_phonon_dispersion_bands(self): """ Plot phonon band structure using seekpath automatic k-path + Warning: The labels may be wrong if the structure is not standarized + """ import matplotlib.pyplot as plt @@ -238,6 +239,8 @@ def __init__(self, use_NAC=False, symmetrize=True): """ + Main PhonoLAMMPS class + :param lammps_input: LAMMPS input file name or list of commands :param supercell_matrix: 3x3 matrix supercell :param primitive cell: 3x3 matrix primitive cell @@ -289,6 +292,7 @@ def get_units(self, commands_list): def get_forces(self, cell_with_disp): """ Calculate the forces of a supercell using lammps + :param cell_with_disp: supercell from which determine the forces :return: numpy array matrix with forces of atoms [Natoms x 3] """ @@ -302,7 +306,6 @@ def get_forces(self, cell_with_disp): cmd_list += ['-echo', 'none', '-screen', 'none'] lmp = lammps.lammps(cmdargs=cmd_list) - # lmp.file(self._lammps_input_file) lmp.commands_list(self._lammps_commands_list) lmp.command('replicate {} {} {}'.format(*supercell_sizes)) lmp.command('run 0') @@ -350,6 +353,9 @@ def __init__(self, use_NAC=False, symmetrize=True): """ + Experimental class to use Tinker to calculate forces, can be used + as an example to how to expand phonoLAMMPS to other software + :param txyz_input_file: TXYZ input file name (see example) :param supercell_matrix: 3x3 matrix supercell :param primitive cell: 3x3 matrix primitive cell @@ -444,7 +450,7 @@ def get_forces(self, cell_with_disp): phonon = get_phonon(structure, setup_forces=False, super_cell_phonon=[[2, 0, 0], [0, 2, 0], [0, 0, 2]], - #NAC=self._NAC, + NAC=False, symmetrize=True) diff --git a/phonolammps/phonopy_link.py b/phonolammps/phonopy_link.py index 1b26b12..bd4bee8 100644 --- a/phonolammps/phonopy_link.py +++ b/phonolammps/phonopy_link.py @@ -23,15 +23,34 @@ def get_atom_types(self): class ForceConstants: + """ + Define Force constants object + """ def __init__(self, force_constants, supercell=np.identity(3)): + """ + Initialize force constants + + :param force_constants: array matrix containing the force constants (phonopy format) + :param supercell: 3x3 array (or list of lists) containing the supercell definition + """ self._force_constants = np.array(force_constants) self._supercell = np.array(supercell) def get_array(self): + """ + get the force constants array in phonopy format + + :return: force constants array + """ return self._force_constants def get_supercell(self): + """ + get the supercell (respect to the unit cell) in which the force constants are defined + + :return: 3x3 array containing the supercell + """ return self._supercell @@ -39,11 +58,22 @@ def get_phonon(structure, NAC=False, setup_forces=True, super_cell_phonon=np.identity(3), - primitive_axis=np.identity(3), + primitive_matrix=np.identity(3), symmetrize=True): + """ + Return a phonopy phonon object (instance of the class Phonon) + + :param structure: unit cell matrix (lattice vectors in rows) + :param NAC: (Bool) activate/deactivate Non-analytic corrections + :param setup_forces: (Bool) decide if pre-calculate harmonic forces in phonon object + :param super_cell_phonon: 3x3 array containing the supercell to be used to calculate the force constants + :param primitive_matrix: 3x3 array containing the primitive axis (in rows) which define the primitive cell + :param symmetrize: decide if symmetrize the force constants + :return: phonopy phonon object + """ phonon = Phonopy(structure, super_cell_phonon, - primitive_matrix=primitive_axis, + primitive_matrix=primitive_matrix, symprec=1e-5, is_symmetry=symmetrize) # Non Analytical Corrections (NAC) from Phonopy [Frequencies only, eigenvectors no affected by this option] @@ -76,10 +106,22 @@ def get_phonon(structure, def obtain_phonon_dispersion_bands(structure, bands_ranges, force_constants, supercell, NAC=False, band_resolution=30, band_connection=False, primitive_matrix=np.identity(3)): - + """ + Get the phonon dispersion bands in phonopy format + + :param structure: unit cell matrix (lattice vectors in rows) + :param bands_ranges: define the path in the reciprocal space (phonopy format) + :param force_constants: force constants array ( in phonopy format) + :param supercell: 3x3 array containing the supercell to be used to calculate the force constants + :param NAC: (Bool) activate/deactivate Non-analytic corrections + :param band_resolution: define number of points in path in the reciprocal space + :param band_connection: decide if bands will be all connected or in segments + :param primitive_matrix: 3x3 array containing the primitive axis (in rows) which define the primitive cell + :return: + """ phonon = get_phonon(structure, NAC=NAC, setup_forces=False, super_cell_phonon=supercell, - primitive_axis=primitive_matrix) + primitive_matrix=primitive_matrix) phonon.set_force_constants(force_constants) @@ -92,3 +134,18 @@ def obtain_phonon_dispersion_bands(structure, bands_ranges, force_constants, sup phonon.set_band_structure(bands, is_band_connection=band_connection, is_eigenvectors=True) return phonon.get_band_structure() + + +def get_primitive_structure(structure, primitive_matrix=np.eye(3)): + from phonopy.structure.cells import get_primitive + return get_primitive(structure, primitive_matrix) + + +def standarize_structure(structure): + from phonopy.structure.spglib import standardize_cell + + lattice, positions, numbers = standardize_cell(structure, to_primitive=False, no_idealize=False, symprec=1e-5) + + return PhonopyAtoms(positions=positions, + numbers=numbers, + cell=lattice) diff --git a/requirements.txt b/requirements.txt index 5620d32..ef06ddf 100644 --- a/requirements.txt +++ b/requirements.txt @@ -5,7 +5,7 @@ # mandatory numpy>=1.8.2 phonopy -# lammps +# lammps (Need to be installed manually from LAMMPS source) # (optional) for plotting phonon band structure matplotlib