diff --git a/.ado/ci.yml b/.ado/ci.yml index e437de362..d2205e029 100644 --- a/.ado/ci.yml +++ b/.ado/ci.yml @@ -58,7 +58,7 @@ jobs: displayName: Set Python version - script: | - pip install pytest pytest-azurepipelines pytest-cov + pip install pytest pytest-azurepipelines pytest-cov pytest-regressions displayName: Install pytest dependencies - script: | diff --git a/azure-quantum/azure/quantum/target/microsoft/elements/dft/job.py b/azure-quantum/azure/quantum/target/microsoft/elements/dft/job.py index cd20f97c7..8a7ab02ed 100644 --- a/azure-quantum/azure/quantum/target/microsoft/elements/dft/job.py +++ b/azure-quantum/azure/quantum/target/microsoft/elements/dft/job.py @@ -1,8 +1,13 @@ import collections.abc -from typing import Any, Dict, Union +import logging +from typing import Any, Dict, Union, Optional from azure.quantum.job import JobFailedWithResultsError +from azure.quantum.job.base_job import BaseJob, ContentType from azure.quantum.job.job import Job, DEFAULT_TIMEOUT from azure.quantum._client.models import JobDetails +from azure.quantum.workspace import Workspace + +logger = logging.getLogger(__name__) class MicrosoftElementsDftJob(Job): """ @@ -62,4 +67,105 @@ def _is_dft_failure_results(failure_results: Union[Dict[str, Any], str]) -> bool and "error" in failure_results["results"][0] \ and isinstance(failure_results["results"][0]["error"], dict) \ and "error_type" in failure_results["results"][0]["error"] \ - and "error_message" in failure_results["results"][0]["error"] \ No newline at end of file + and "error_message" in failure_results["results"][0]["error"] + + @classmethod + def from_input_data_container( + cls, + workspace: "Workspace", + name: str, + target: str, + input_data: bytes, + batch_input_blobs: Dict[str, bytes], + content_type: ContentType = ContentType.json, + blob_name: str = "inputData", + encoding: str = "", + job_id: str = None, + container_name: str = None, + provider_id: str = None, + input_data_format: str = None, + output_data_format: str = None, + input_params: Dict[str, Any] = None, + session_id: Optional[str] = None, + **kwargs + ) -> "BaseJob": + """Create a new Azure Quantum job based on a list of input_data. + + :param workspace: Azure Quantum workspace to submit the input_data to + :type workspace: Workspace + :param name: Name of the job + :type name: str + :param target: Azure Quantum target + :type target: str + :param input_data: Raw input data to submit + :type input_data: Dict + :param blob_name: Dict of Input data json to gives a table of contents + :type batch_input_blobs: Dict + :param blob_name: Dict of QcSchema Data where the key is the blob name to store it in the container + :type blob_name: str + :param content_type: Content type, e.g. "application/json" + :type content_type: ContentType + :param encoding: input_data encoding, e.g. "gzip", defaults to empty string + :type encoding: str + :param job_id: Job ID, defaults to None + :type job_id: str + :param container_name: Container name, defaults to None + :type container_name: str + :param provider_id: Provider ID, defaults to None + :type provider_id: str + :param input_data_format: Input data format, defaults to None + :type input_data_format: str + :param output_data_format: Output data format, defaults to None + :type output_data_format: str + :param input_params: Input parameters, defaults to None + :type input_params: Dict[str, Any] + :param input_params: Input params for job + :type input_params: Dict[str, Any] + :return: Azure Quantum Job + :rtype: Job + """ + # Generate job ID if not specified + if job_id is None: + job_id = cls.create_job_id() + + # Create container if it does not yet exist + container_uri = workspace.get_container_uri( + job_id=job_id, + container_name=container_name + ) + logger.debug(f"Container URI: {container_uri}") + + # Upload Input Data + input_data_uri = cls.upload_input_data( + container_uri=container_uri, + input_data=input_data, + content_type=content_type, + blob_name=blob_name, + encoding=encoding, + ) + + # Upload data to container + for blob_name, input_data_item in batch_input_blobs.items(): + cls.upload_input_data( + container_uri=container_uri, + input_data=input_data_item, + content_type=content_type, + blob_name=blob_name, + encoding=encoding, + ) + + # Create and submit job + return cls.from_storage_uri( + workspace=workspace, + job_id=job_id, + target=target, + input_data_uri=input_data_uri, + container_uri=container_uri, + name=name, + input_data_format=input_data_format, + output_data_format=output_data_format, + provider_id=provider_id, + input_params=input_params, + session_id=session_id, + **kwargs + ) \ No newline at end of file diff --git a/azure-quantum/azure/quantum/target/microsoft/elements/dft/target.py b/azure-quantum/azure/quantum/target/microsoft/elements/dft/target.py index d02b778ff..351796ddd 100644 --- a/azure-quantum/azure/quantum/target/microsoft/elements/dft/target.py +++ b/azure-quantum/azure/quantum/target/microsoft/elements/dft/target.py @@ -5,8 +5,11 @@ from azure.quantum.target.target import Target from azure.quantum.workspace import Workspace from azure.quantum.target.params import InputParams -from typing import Any, Dict, Type, Union +from typing import Any, Dict, Type, Union, List from .job import MicrosoftElementsDftJob +from pathlib import Path +import copy +import json class MicrosoftElementsDft(Target): @@ -73,15 +76,161 @@ def submit(self, if shots is not None: warnings.warn("The 'shots' parameter is ignored in Microsoft Elements Dft job.") - return super().submit( - input_data=input_data, - name=name, - shots=shots, - input_params=input_params, - **kwargs - ) + if isinstance(input_data, list): + + qcschema_data = self._assemble_qcshema_from_files(input_data, input_params) + + qcschema_blobs = {} + for i in range(len(qcschema_data)): + qcschema_blobs[f"inputData_{i}"] = self._encode_input_data(qcschema_data[i]) + toc_str = self._create_table_of_contents(input_data, list(qcschema_blobs.keys())) + toc = self._encode_input_data(toc_str) + + return self._get_job_class().from_input_data_container( + workspace=self.workspace, + name=name, + target=self.name, + input_data=toc, + batch_input_blobs=qcschema_blobs, + input_params={ 'numberOfFiles': len(qcschema_data), "inputFiles": list(qcschema_blobs.keys()), **input_params }, + content_type=kwargs.pop('content_type', self.content_type), + encoding=kwargs.pop('encoding', self.encoding), + provider_id=self.provider_id, + input_data_format=kwargs.pop('input_data_format', 'microsoft.qc-schema.v1'), + output_data_format=kwargs.pop('output_data_format', self.output_data_format), + session_id=self.get_latest_session_id(), + **kwargs + ) + else: + return super().submit( + input_data=input_data, + name=name, + shots=shots, + input_params=input_params, + **kwargs + ) + + + + @classmethod + def _assemble_qcshema_from_files(self, input_data: List[str], input_params: Dict) -> str: + """ + Convert a list of files to a list of qcshema objects serialized in json. + """ + + qcshema_objects = [] + for file in input_data: + file_path = Path(file) + if not file_path.exists(): + raise FileNotFoundError(f"File {file} does not exist.") + + file_data = file_path.read_text() + if file_path.suffix == '.xyz': + mol = self._xyz_to_qcschema_mol(file_data) + new_qcschema = self._new_qcshema( input_params, mol ) + qcshema_objects.append(new_qcschema) + elif file_path.suffix == '.json': + if input_params is not None and len(input_params.keys()) > 0: + warnings.warn('Input parameters were given along with a QcSchema file which contains parameters, using QcSchema parameters as is.') + with open(file_path, 'r') as f: + qcshema_objects.append( json.load(f) ) + else: + raise ValueError(f"File type '{file_path.suffix}' for file '{file_path}' is not supported. Please use xyz or QcSchema file formats.") + + return qcshema_objects + + @classmethod + def _new_qcshema( self, input_params: Dict[str,Any], mol: Dict[str,Any], ) -> Dict[str, Any]: + """ + Create a new default qcshema object. + """ + + if input_params.get("driver") == "go": + copy_input_params = copy.deepcopy(input_params) + copy_input_params["driver"] = "gradient" + new_object = { + "schema_name": "qcschema_optimization_input", + "schema_version": 1, + "initial_molecule": mol, + } + if copy_input_params.get("keywords") and copy_input_params["keywords"].get("geometryOptimization"): + new_object["keywords"] = copy_input_params["keywords"].pop("geometryOptimization") + new_object["input_specification"] = copy_input_params + return new_object + elif input_params.get("driver") == "bomd": + copy_input_params = copy.deepcopy(input_params) + copy_input_params["driver"] = "gradient" + new_object = { + "schema_name": "madft_molecular_dynamics_input", + "schema_version": 1, + "initial_molecule": mol, + } + if copy_input_params.get("keywords") and copy_input_params["keywords"].get("molecularDynamics"): + new_object["keywords"] = copy_input_params["keywords"].pop("molecularDynamics") + new_object["input_specification"] = copy_input_params + return new_object + else: + new_object = copy.deepcopy(input_params) + new_object.update({ + "schema_name": "qcschema_input", + "schema_version": 1, + "molecule": mol, + }) + return new_object + + + @classmethod + def _xyz_to_qcschema_mol(self, file_data: str ) -> Dict[str, Any]: + """ + Convert xyz format to qcschema molecule. + """ + + lines = file_data.split("\n") + if len(lines) < 3: + raise ValueError("Invalid xyz format.") + n_atoms = int(lines.pop(0)) + comment = lines.pop(0) + mol = { + "geometry": [], + "symbols": [], + } + for line in lines: + if line: + elements = line.split() + if len(elements) < 4: + raise ValueError("Invalid xyz format.") + symbol, x, y, z = elements + mol["symbols"].append(symbol) + mol["geometry"] += [float(x), float(y), float(z)] + else: + break + + if len(mol["symbols"]) != n_atoms: + raise ValueError("Number of inputs does not match the number of atoms in xyz file.") + + return mol @classmethod def _get_job_class(cls) -> Type[Job]: return MicrosoftElementsDftJob + + @classmethod + def _create_table_of_contents(cls, input_files: List[str], input_blobs: List[str]) -> Dict[str,Any]: + """Create the table of contents for a batched job that contains a description of file and the mapping between the file names and the blob names""" + + assert len(input_files) == len(input_blobs), "Internal error: number of blobs is not that same as the number of files." + + toc = [] + for i in range(len(input_files)): + toc.append( + { + "inputFileName": input_files[i], + "qcschemaBlobName": input_blobs[i], + } + ) + + return { + "description": "This files contains the mapping between the xyz file name that were submitted and the qcschema blobs that are used for the calculation.", + "tableOfContents": toc, + } \ No newline at end of file diff --git a/azure-quantum/environment.yml b/azure-quantum/environment.yml index ccfab36c2..5942f90e4 100644 --- a/azure-quantum/environment.yml +++ b/azure-quantum/environment.yml @@ -6,5 +6,6 @@ dependencies: - python=3.9 - pip>=22.3.1 - pytest>=7.1.2 + - pytest-regressions - pip: - -e .[all] diff --git a/azure-quantum/tests/unit/molecule.json b/azure-quantum/tests/unit/molecule.json new file mode 100644 index 000000000..91f56a6bb --- /dev/null +++ b/azure-quantum/tests/unit/molecule.json @@ -0,0 +1,468 @@ +{ + "model": { + "method": "mn15", + "basis": "def2-svp" + }, + "keywords": { + "scf": { + "method": "rks", + "maxSteps": 100 + }, + "xcFunctional": { + "gridLevel": 4 + } + }, + "driver": "energy", + "schema_name": "qcschema_input", + "schema_version": 1, + "molecule": { + "geometry": [ + -6.8165, + 0.6125, + 0.3642, + 0.4333, + 3.4798, + -2.2819, + -5.5849, + 1.2786, + -0.5536, + 1.4053, + -2.1806, + -0.2429, + -3.1663, + -2.0754, + 0.5861, + 10.3547, + -1.3985, + 0.3708, + -0.1197, + -0.5, + 0.2981, + -1.5131, + -0.4419, + 0.3588, + -0.9107, + -2.5856, + 0.0657, + 0.5536, + 0.8197, + 0.4994, + 2.0884, + 0.7241, + 0.4182, + -0.0018, + 1.707, + -0.6876, + 2.8397, + 2.0692, + 0.2511, + -1.5752, + 1.9341, + -0.4791, + -2.062, + 0.9155, + 0.6529, + 4.2928, + 1.5289, + 0.175, + 0.83, + 2.9776, + -1.0043, + 2.3455, + 2.7226, + -1.0444, + 2.8779, + 0.0243, + 1.5284, + 4.3384, + 0.4413, + 1.2719, + -0.0063, + 1.3038, + 1.8387, + -1.348, + 1.3206, + 1.933, + -3.595, + 0.9289, + 0.7732, + 2.6912, + 3.0641, + 1.4263, + 5.4149, + 2.549, + 0.3084, + -2.3455, + 1.6761, + -1.7623, + -1.9126, + 3.4047, + -0.0993, + -4.3031, + 0.6522, + -0.5672, + 0.269, + -1.8105, + 0.0185, + -2.0126, + -1.7466, + 0.3449, + -3.5631, + 1.1156, + -1.787, + 6.7454, + 1.9185, + 0.7709, + 5.5851, + 3.3408, + -0.9905, + 7.2865, + 0.7989, + -0.1277, + -0.9796, + -4.0007, + -0.1142, + 8.5793, + 0.2123, + 0.4509, + -8.5016, + 1.2211, + -0.2084, + 0.1096, + -4.8016, + 0.2292, + -2.1363, + -4.5821, + -0.6339, + -6.5998, + 1.1114, + 2.1682, + -6.7964, + -1.2664, + 0.2748, + 9.1798, + -0.9726, + -0.3329, + -8.5867, + 2.7578, + -0.0749, + -9.6172, + 0.5853, + 0.6502, + -8.733, + 0.8373, + -1.6871, + 0.0421, + -6.1837, + 0.053, + -2.2037, + -5.9641, + -0.81, + 9.6054, + -0.5827, + -1.75, + 8.2374, + -2.176, + -0.3753, + -1.1147, + -6.7649, + -0.4667, + 2.291, + 0.1465, + -0.4994, + 0.0967, + 1.0834, + -1.5932, + 4.4153, + 1.0048, + -0.7852, + 0.6273, + 3.7646, + -0.2732, + 2.5864, + 2.0991, + -1.9157, + 2.8354, + 3.6821, + -1.2275, + 2.5698, + 0.3547, + 2.5255, + 2.7727, + -1.063, + 1.5061, + 4.9167, + -0.434, + 0.9648, + 4.7485, + 0.8044, + 2.2196, + 0.6168, + 1.5613, + 2.6844, + -1.8719, + 1.6131, + 2.8335, + -3.9265, + 1.8914, + 1.184, + -3.9029, + 0.1824, + 1.5144, + 1.651, + 3.3273, + 1.627, + 3.1907, + 4.0136, + 1.2035, + 3.111, + 2.6799, + 2.361, + 5.1849, + 3.2763, + 1.0939, + -1.9055, + 2.0021, + -2.701, + -1.3773, + 3.7383, + 0.7952, + -1.6664, + 4.1011, + -0.9091, + -2.9816, + 3.5448, + 0.0958, + -4.4231, + -0.427, + -0.7124, + -4.0522, + 0.9786, + -2.7481, + 0.9352, + 4.2964, + -2.4453, + 7.5026, + 2.7134, + 0.8211, + 6.6612, + 1.5554, + 1.8011, + 5.5593, + 2.6958, + -1.8746, + 6.5447, + 3.8704, + -0.998, + 4.8198, + 4.1112, + -1.0944, + 7.4891, + 1.2111, + -1.1223, + 6.5513, + 0.0064, + -0.2624, + 9.335, + 1.0057, + 0.5304, + 8.3984, + -0.1111, + 1.4854, + 1.0137, + -4.3901, + 0.6667, + -2.9912, + -3.9873, + -0.9407, + -5.7618, + 0.5867, + 2.6323, + -6.4209, + 2.1874, + 2.2505, + -7.4912, + 0.8682, + 2.7526, + -6.8484, + -1.6073, + -0.7631, + -5.882, + -1.6656, + 0.7218, + -7.6403, + -1.6963, + 0.8212, + -9.5596, + 3.1246, + -0.424, + -7.8169, + 3.2629, + -0.6709, + -8.4731, + 3.0876, + 0.9646, + -10.6018, + 0.9383, + 0.3186, + -9.5305, + 0.8466, + 1.7105, + -9.6323, + -0.5075, + 0.5716, + -8.723, + -0.2489, + -1.8361, + -7.9703, + 1.271, + -2.3455, + -9.7071, + 1.2014, + -2.0352, + 0.8871, + -6.8085, + 0.3271, + -3.1017, + -6.4164, + -1.2208, + 8.7506, + -0.3093, + -2.3758, + 10.1351, + -1.4073, + -2.2411, + 10.304, + 0.2613, + -1.7255, + 8.7388, + -3.0516, + -0.8047, + 7.3404, + -1.9798, + -0.9701, + 7.9288, + -2.4641, + 0.6361, + -1.1671, + -7.841, + -0.6037, + 10.7529, + -2.1371, + -0.1208 + ], + "symbols": [ + "Si", + "O", + "O", + "O", + "O", + "O", + "N", + "N", + "N", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "C", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H", + "H" + ] + } +} \ No newline at end of file diff --git a/azure-quantum/tests/unit/test_microsoft_elements_dft.py b/azure-quantum/tests/unit/test_microsoft_elements_dft.py index f5f406b35..e6bb26fd2 100644 --- a/azure-quantum/tests/unit/test_microsoft_elements_dft.py +++ b/azure-quantum/tests/unit/test_microsoft_elements_dft.py @@ -1,9 +1,14 @@ import os import pytest +from tempfile import TemporaryFile from azure.quantum import Job from common import QuantumTestBase, DEFAULT_TIMEOUT_SECS from azure.quantum import JobStatus from azure.quantum.job import JobFailedWithResultsError +from azure.quantum.target.microsoft.elements.dft import MicrosoftElementsDft +from pytest_regressions import data_regression +from pathlib import Path + @pytest.mark.live_test class TestMicrosoftElementsDftJob(QuantumTestBase): @@ -83,3 +88,248 @@ def _run_job(self, input_params) -> Job: job.refresh() return job + +test_xyz_file = Path(__file__).parent / "molecule.xyz" + +@pytest.mark.parametrize( + 'input_params', [ + { + "driver": "energy", + "model": { "method": "m06-2x", "basis": "def2-svp" }, + }, + { + "driver": "gradient", + "model": { "method": "m06-2x", "basis": "def2-svp" }, + }, + { + "driver": "hessian", + "model": { "method": "m06-2x", "basis": "def2-svp" }, + }, + { + "driver": "energy", + "model": { "method": "m06-2x", "basis": "def2-svp" }, + "keywords": { + "scf": { "method": "rks", "maxSteps": 100, "convergeThreshold": 1e-8, "requireWaveFunction": True}, + "xcFunctional": { "gridLevel": 3 } + }, + }, + { + "driver": "gradient", + "model": { "method": "m06-2x", "basis": "def2-svp" }, + "keywords": { + "scf": { "method": "rks", "maxSteps": 100, "convergeThreshold": 1e-8, "requireWaveFunction": True}, + "xcFunctional": { "gridLevel": 3 } + }, + }, + { + "driver": "hessian", + "model": { "method": "m06-2x", "basis": "def2-svp" }, + "keywords": { + "scf": { "method": "rks", "maxSteps": 100, "convergeThreshold": 1e-8, "requireWaveFunction": True}, + "xcFunctional": { "gridLevel": 3 } + }, + }, + ] +) +@pytest.mark.parametrize( + 'input_data', [ + [ test_xyz_file ], + [ test_xyz_file, test_xyz_file ], + ] +) +def test_assemble_true_qcschema_from_files_success(data_regression, input_params, input_data): + target = MicrosoftElementsDft + qcschema_data = target._assemble_qcshema_from_files(input_data, input_params) + data_regression.check(qcschema_data) + +@pytest.mark.parametrize( + 'input_params', [ + { + "driver": "go", + "model": { "method": "m06-2x", "basis": "def2-svp" }, + }, + { + "driver": "go", + "model": { "method": "m06-2x", "basis": "def2-svp" }, + "keywords": { + "scf": { "method": "rks", "maxSteps": 100, "convergeThreshold": 1e-8, "requireWaveFunction": True}, + "xcFunctional": { "gridLevel": 3 }, + "geometryOptimization": {"convergence_grms": 0.001667, "convergence_gmax": 0.0025, "convergence_drms": 0.006667, "convergence_dmax":0.01 } + }, + }, + ] +) +@pytest.mark.parametrize( + 'input_data', [ + [ test_xyz_file ], + [ test_xyz_file, test_xyz_file ], + ] +) +def test_assemble_go_qcschema_from_files_success(data_regression, input_params, input_data): + target = MicrosoftElementsDft + qcschema_data = target._assemble_qcshema_from_files(input_data, input_params) + data_regression.check(qcschema_data) + +@pytest.mark.parametrize( + 'input_params', [ + { + "driver": "bomd", + "model": { "method": "m06-2x", "basis": "def2-svp" }, + }, + { + "driver": "bomd", + "model": { "method": "m06-2x", "basis": "def2-svp" }, + "keywords": { + "scf": { "method": "rks", "maxSteps": 100, "convergeThreshold": 1e-8, "requireWaveFunction": True}, + "xcFunctional": { "gridLevel": 3 }, + "molecularDynamics":{"steps": 5, "temperature": 298, "timeStep": 1, "thermostat": {"type": "berendsen", "timeSmoothingFactor": 0.05 } } + }, + }, + ] +) +@pytest.mark.parametrize( + 'input_data', [ + [ test_xyz_file ], + [ test_xyz_file, test_xyz_file ], + ] +) +def test_assemble_bomd_qcschema_from_files_success(data_regression, input_params, input_data): + target = MicrosoftElementsDft + qcschema_data = target._assemble_qcshema_from_files(input_data, input_params) + data_regression.check(qcschema_data) + + +@pytest.mark.parametrize( + 'inputs', [ + { + 'input_files': ["molecule_1.xyz"], + 'input_blobs': ["inputData0"], + }, + { + 'input_files': ["molecule_1.xyz","molecule_2.xyz"], + 'input_blobs': ["inputData0","inputData1"], + }, + ] +) +def test_create_toc_data(data_regression, inputs): + target = MicrosoftElementsDft + toc_data = target._create_table_of_contents(inputs["input_files"], inputs["input_blobs"]) + data_regression.check(toc_data) + +@pytest.mark.parametrize( + "xyz_str", [ + """3 +water +O 0.00 0.00 0.00 +H 1.00 0.00 0.00 +H -1.00 1.00 1.00 +""", + """3 +water +O 0.00 0.00 0.00 +H 1.00 0.00 0.00 +H -1.00 1.00 1.00 + +""", + """3 +water +O 0.00 0.00 0.00 +H 1.00 0.00 0.00 +H -1.00 1.00 1.00 + +""", + ] +) +def test_xyz_parsing_correct_xyz_files(data_regression, xyz_str): + target = MicrosoftElementsDft + mol = target._xyz_to_qcschema_mol(xyz_str) + data_regression.check(mol) + +@pytest.mark.parametrize( + "xyz_str", [ + """3 +water +O 0.00 0.00 0.00 +H 1.00 0.00 0.00 +""", + """3 +water +O 0.00 0.00 0.00 +H 1.00 0.00 0.00 H -1.00 1.00 1.00 +""", + """3 +water +O 0.00 0.00 0.00 + +H 1.00 0.00 0.00 +H -1.00 1.00 1.00 +""", + """3 +water +O 0.00 0.00 0.00 +H 1.00 0.00 0.00 +H -1.00 1.00 1.00 +H -1.00 1.00 1.00 +""", + ] +) +def test_xyz_raises_for_bad_input(xyz_str): + target = MicrosoftElementsDft + with pytest.raises(ValueError): + mol_data = target._xyz_to_qcschema_mol(xyz_str) + + + +test_qcschema_file = Path(__file__).parent / "molecule.json" + +@pytest.mark.parametrize( + 'input_data', [ + [ test_qcschema_file ], + [ test_qcschema_file, test_qcschema_file ], + ] +) +def test_assemble_qcschema_from_qcschema_files_success(data_regression, input_data): + target = MicrosoftElementsDft + qcschema_data = target._assemble_qcshema_from_files(input_data, {}) + data_regression.check(qcschema_data) + + +@pytest.mark.parametrize( + 'unsupported_extension',[ + '', + '.cif', + '.pdb', + ] +) +def test_assemble_qcschema_raise_value_error_for_unsupported_file_types(unsupported_extension): + target = MicrosoftElementsDft + with TemporaryFile(suffix=unsupported_extension, delete=False) as fp: + file_name = fp.name + fp.write("Hello World!".encode()) + fp.close() + + with pytest.raises(ValueError): + qcschema_data = target._assemble_qcshema_from_files([file_name], {}) + + os.remove(file_name) + +@pytest.mark.parametrize( + 'input_params', [ + {'method': 'm062x'}, + ] +) +def test_assemble_qcschema_issues_warning_for_params_with_qcschema(input_params): + target = MicrosoftElementsDft + with pytest.warns(UserWarning): + qcschema_data = target._assemble_qcshema_from_files([ test_qcschema_file ], input_params) + +@pytest.mark.parametrize( + 'input_params', [ + {}, + None, + ] +) +def test_assemble_qcschema_issues_no_warnings_for_empty_params_with_qcschema(recwarn, input_params): + target = MicrosoftElementsDft + qcschema_data = target._assemble_qcshema_from_files([ test_qcschema_file ], input_params) + assert len(recwarn) == 0 \ No newline at end of file diff --git a/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_bomd_qcschema_from_files_success_input_data0_input_params0_.yml b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_bomd_qcschema_from_files_success_input_data0_input_params0_.yml new file mode 100644 index 000000000..edf9068de --- /dev/null +++ b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_bomd_qcschema_from_files_success_input_data0_input_params0_.yml @@ -0,0 +1,250 @@ +- initial_molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 + - 101.375 + - 98.8648 + - 98.2225 + - 103.917 + - 98.9498 + - 97.463 + - 103.272 + - 99.0548 + - 97.8964 + - 104.843 + - 104.578 + - 100.035 + - 101.952 + - 104.419 + - 101.011 + - 101.802 + - 104.206 + - 99.5149 + - 101.184 + - 102.429 + - 104.06 + - 101.348 + - 101.757 + - 103.665 + - 101.974 + - 102.209 + - 105.021 + - 101.185 + - 98.7082 + - 103.752 + - 98.2443 + - 98.3971 + - 104.234 + - 97.4254 + - 99.5985 + - 104.111 + - 98.5244 + - 95.6303 + - 99.9966 + - 98.2454 + - 96.5404 + - 100.41 + - 98.2689 + - 94.9829 + - 100.638 + - 97.8345 + - 102.36 + - 101.551 + - 99.9645 + - 102.675 + - 102.37 + - 100.444 + - 101.556 + - 101.18 + - 100.43 + - 101.836 + - 97.4467 + - 102.11 + - 100.86 + - 97.3974 + - 101.898 + - 101.991 + - 97.1334 + - 103.047 + - 101.665 + - 98.3161 + - 98.3194 + - 101.904 + - 99.2338 + - 98.002 + - 102.224 + - 97.6409 + - 97.8377 + - 99.9847 + - 103.272 + - 102.307 + - 99.6407 + - 103.104 + - 103.231 + - 99.2165 + - 103.453 + - 101.693 + symbols: + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + input_specification: + driver: gradient + model: + basis: def2-svp + method: m06-2x + schema_name: madft_molecular_dynamics_input + schema_version: 1 diff --git a/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_bomd_qcschema_from_files_success_input_data0_input_params1_.yml b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_bomd_qcschema_from_files_success_input_data0_input_params1_.yml new file mode 100644 index 000000000..391ff83b7 --- /dev/null +++ b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_bomd_qcschema_from_files_success_input_data0_input_params1_.yml @@ -0,0 +1,265 @@ +- initial_molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 + - 101.375 + - 98.8648 + - 98.2225 + - 103.917 + - 98.9498 + - 97.463 + - 103.272 + - 99.0548 + - 97.8964 + - 104.843 + - 104.578 + - 100.035 + - 101.952 + - 104.419 + - 101.011 + - 101.802 + - 104.206 + - 99.5149 + - 101.184 + - 102.429 + - 104.06 + - 101.348 + - 101.757 + - 103.665 + - 101.974 + - 102.209 + - 105.021 + - 101.185 + - 98.7082 + - 103.752 + - 98.2443 + - 98.3971 + - 104.234 + - 97.4254 + - 99.5985 + - 104.111 + - 98.5244 + - 95.6303 + - 99.9966 + - 98.2454 + - 96.5404 + - 100.41 + - 98.2689 + - 94.9829 + - 100.638 + - 97.8345 + - 102.36 + - 101.551 + - 99.9645 + - 102.675 + - 102.37 + - 100.444 + - 101.556 + - 101.18 + - 100.43 + - 101.836 + - 97.4467 + - 102.11 + - 100.86 + - 97.3974 + - 101.898 + - 101.991 + - 97.1334 + - 103.047 + - 101.665 + - 98.3161 + - 98.3194 + - 101.904 + - 99.2338 + - 98.002 + - 102.224 + - 97.6409 + - 97.8377 + - 99.9847 + - 103.272 + - 102.307 + - 99.6407 + - 103.104 + - 103.231 + - 99.2165 + - 103.453 + - 101.693 + symbols: + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + input_specification: + driver: gradient + keywords: + scf: + convergeThreshold: 1.0e-08 + maxSteps: 100 + method: rks + requireWaveFunction: true + xcFunctional: + gridLevel: 3 + model: + basis: def2-svp + method: m06-2x + keywords: + steps: 5 + temperature: 298 + thermostat: + timeSmoothingFactor: 0.05 + type: berendsen + timeStep: 1 + schema_name: madft_molecular_dynamics_input + schema_version: 1 diff --git a/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_bomd_qcschema_from_files_success_input_data1_input_params0_.yml b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_bomd_qcschema_from_files_success_input_data1_input_params0_.yml new file mode 100644 index 000000000..c1c533e45 --- /dev/null +++ b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_bomd_qcschema_from_files_success_input_data1_input_params0_.yml @@ -0,0 +1,500 @@ +- initial_molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 + - 101.375 + - 98.8648 + - 98.2225 + - 103.917 + - 98.9498 + - 97.463 + - 103.272 + - 99.0548 + - 97.8964 + - 104.843 + - 104.578 + - 100.035 + - 101.952 + - 104.419 + - 101.011 + - 101.802 + - 104.206 + - 99.5149 + - 101.184 + - 102.429 + - 104.06 + - 101.348 + - 101.757 + - 103.665 + - 101.974 + - 102.209 + - 105.021 + - 101.185 + - 98.7082 + - 103.752 + - 98.2443 + - 98.3971 + - 104.234 + - 97.4254 + - 99.5985 + - 104.111 + - 98.5244 + - 95.6303 + - 99.9966 + - 98.2454 + - 96.5404 + - 100.41 + - 98.2689 + - 94.9829 + - 100.638 + - 97.8345 + - 102.36 + - 101.551 + - 99.9645 + - 102.675 + - 102.37 + - 100.444 + - 101.556 + - 101.18 + - 100.43 + - 101.836 + - 97.4467 + - 102.11 + - 100.86 + - 97.3974 + - 101.898 + - 101.991 + - 97.1334 + - 103.047 + - 101.665 + - 98.3161 + - 98.3194 + - 101.904 + - 99.2338 + - 98.002 + - 102.224 + - 97.6409 + - 97.8377 + - 99.9847 + - 103.272 + - 102.307 + - 99.6407 + - 103.104 + - 103.231 + - 99.2165 + - 103.453 + - 101.693 + symbols: + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + input_specification: + driver: gradient + model: + basis: def2-svp + method: m06-2x + schema_name: madft_molecular_dynamics_input + schema_version: 1 +- initial_molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 + - 101.375 + - 98.8648 + - 98.2225 + - 103.917 + - 98.9498 + - 97.463 + - 103.272 + - 99.0548 + - 97.8964 + - 104.843 + - 104.578 + - 100.035 + - 101.952 + - 104.419 + - 101.011 + - 101.802 + - 104.206 + - 99.5149 + - 101.184 + - 102.429 + - 104.06 + - 101.348 + - 101.757 + - 103.665 + - 101.974 + - 102.209 + - 105.021 + - 101.185 + - 98.7082 + - 103.752 + - 98.2443 + - 98.3971 + - 104.234 + - 97.4254 + - 99.5985 + - 104.111 + - 98.5244 + - 95.6303 + - 99.9966 + - 98.2454 + - 96.5404 + - 100.41 + - 98.2689 + - 94.9829 + - 100.638 + - 97.8345 + - 102.36 + - 101.551 + - 99.9645 + - 102.675 + - 102.37 + - 100.444 + - 101.556 + - 101.18 + - 100.43 + - 101.836 + - 97.4467 + - 102.11 + - 100.86 + - 97.3974 + - 101.898 + - 101.991 + - 97.1334 + - 103.047 + - 101.665 + - 98.3161 + - 98.3194 + - 101.904 + - 99.2338 + - 98.002 + - 102.224 + - 97.6409 + - 97.8377 + - 99.9847 + - 103.272 + - 102.307 + - 99.6407 + - 103.104 + - 103.231 + - 99.2165 + - 103.453 + - 101.693 + symbols: + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + input_specification: + driver: gradient + model: + basis: def2-svp + method: m06-2x + schema_name: madft_molecular_dynamics_input + schema_version: 1 diff --git a/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_bomd_qcschema_from_files_success_input_data1_input_params1_.yml b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_bomd_qcschema_from_files_success_input_data1_input_params1_.yml new file mode 100644 index 000000000..ff57b4322 --- /dev/null +++ b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_bomd_qcschema_from_files_success_input_data1_input_params1_.yml @@ -0,0 +1,530 @@ +- initial_molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 + - 101.375 + - 98.8648 + - 98.2225 + - 103.917 + - 98.9498 + - 97.463 + - 103.272 + - 99.0548 + - 97.8964 + - 104.843 + - 104.578 + - 100.035 + - 101.952 + - 104.419 + - 101.011 + - 101.802 + - 104.206 + - 99.5149 + - 101.184 + - 102.429 + - 104.06 + - 101.348 + - 101.757 + - 103.665 + - 101.974 + - 102.209 + - 105.021 + - 101.185 + - 98.7082 + - 103.752 + - 98.2443 + - 98.3971 + - 104.234 + - 97.4254 + - 99.5985 + - 104.111 + - 98.5244 + - 95.6303 + - 99.9966 + - 98.2454 + - 96.5404 + - 100.41 + - 98.2689 + - 94.9829 + - 100.638 + - 97.8345 + - 102.36 + - 101.551 + - 99.9645 + - 102.675 + - 102.37 + - 100.444 + - 101.556 + - 101.18 + - 100.43 + - 101.836 + - 97.4467 + - 102.11 + - 100.86 + - 97.3974 + - 101.898 + - 101.991 + - 97.1334 + - 103.047 + - 101.665 + - 98.3161 + - 98.3194 + - 101.904 + - 99.2338 + - 98.002 + - 102.224 + - 97.6409 + - 97.8377 + - 99.9847 + - 103.272 + - 102.307 + - 99.6407 + - 103.104 + - 103.231 + - 99.2165 + - 103.453 + - 101.693 + symbols: + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + input_specification: + driver: gradient + keywords: + scf: + convergeThreshold: 1.0e-08 + maxSteps: 100 + method: rks + requireWaveFunction: true + xcFunctional: + gridLevel: 3 + model: + basis: def2-svp + method: m06-2x + keywords: + steps: 5 + temperature: 298 + thermostat: + timeSmoothingFactor: 0.05 + type: berendsen + timeStep: 1 + schema_name: madft_molecular_dynamics_input + schema_version: 1 +- initial_molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 + - 101.375 + - 98.8648 + - 98.2225 + - 103.917 + - 98.9498 + - 97.463 + - 103.272 + - 99.0548 + - 97.8964 + - 104.843 + - 104.578 + - 100.035 + - 101.952 + - 104.419 + - 101.011 + - 101.802 + - 104.206 + - 99.5149 + - 101.184 + - 102.429 + - 104.06 + - 101.348 + - 101.757 + - 103.665 + - 101.974 + - 102.209 + - 105.021 + - 101.185 + - 98.7082 + - 103.752 + - 98.2443 + - 98.3971 + - 104.234 + - 97.4254 + - 99.5985 + - 104.111 + - 98.5244 + - 95.6303 + - 99.9966 + - 98.2454 + - 96.5404 + - 100.41 + - 98.2689 + - 94.9829 + - 100.638 + - 97.8345 + - 102.36 + - 101.551 + - 99.9645 + - 102.675 + - 102.37 + - 100.444 + - 101.556 + - 101.18 + - 100.43 + - 101.836 + - 97.4467 + - 102.11 + - 100.86 + - 97.3974 + - 101.898 + - 101.991 + - 97.1334 + - 103.047 + - 101.665 + - 98.3161 + - 98.3194 + - 101.904 + - 99.2338 + - 98.002 + - 102.224 + - 97.6409 + - 97.8377 + - 99.9847 + - 103.272 + - 102.307 + - 99.6407 + - 103.104 + - 103.231 + - 99.2165 + - 103.453 + - 101.693 + symbols: + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + input_specification: + driver: gradient + keywords: + scf: + convergeThreshold: 1.0e-08 + maxSteps: 100 + method: rks + requireWaveFunction: true + xcFunctional: + gridLevel: 3 + model: + basis: def2-svp + method: m06-2x + keywords: + steps: 5 + temperature: 298 + thermostat: + timeSmoothingFactor: 0.05 + type: berendsen + timeStep: 1 + schema_name: madft_molecular_dynamics_input + schema_version: 1 diff --git a/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_go_qcschema_from_files_success_input_data0_input_params0_.yml b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_go_qcschema_from_files_success_input_data0_input_params0_.yml new file mode 100644 index 000000000..14aa43035 --- /dev/null +++ b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_go_qcschema_from_files_success_input_data0_input_params0_.yml @@ -0,0 +1,250 @@ +- initial_molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 + - 101.375 + - 98.8648 + - 98.2225 + - 103.917 + - 98.9498 + - 97.463 + - 103.272 + - 99.0548 + - 97.8964 + - 104.843 + - 104.578 + - 100.035 + - 101.952 + - 104.419 + - 101.011 + - 101.802 + - 104.206 + - 99.5149 + - 101.184 + - 102.429 + - 104.06 + - 101.348 + - 101.757 + - 103.665 + - 101.974 + - 102.209 + - 105.021 + - 101.185 + - 98.7082 + - 103.752 + - 98.2443 + - 98.3971 + - 104.234 + - 97.4254 + - 99.5985 + - 104.111 + - 98.5244 + - 95.6303 + - 99.9966 + - 98.2454 + - 96.5404 + - 100.41 + - 98.2689 + - 94.9829 + - 100.638 + - 97.8345 + - 102.36 + - 101.551 + - 99.9645 + - 102.675 + - 102.37 + - 100.444 + - 101.556 + - 101.18 + - 100.43 + - 101.836 + - 97.4467 + - 102.11 + - 100.86 + - 97.3974 + - 101.898 + - 101.991 + - 97.1334 + - 103.047 + - 101.665 + - 98.3161 + - 98.3194 + - 101.904 + - 99.2338 + - 98.002 + - 102.224 + - 97.6409 + - 97.8377 + - 99.9847 + - 103.272 + - 102.307 + - 99.6407 + - 103.104 + - 103.231 + - 99.2165 + - 103.453 + - 101.693 + symbols: + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + input_specification: + driver: gradient + model: + basis: def2-svp + method: m06-2x + schema_name: qcschema_optimization_input + schema_version: 1 diff --git a/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_go_qcschema_from_files_success_input_data0_input_params1_.yml b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_go_qcschema_from_files_success_input_data0_input_params1_.yml new file mode 100644 index 000000000..24b4839cf --- /dev/null +++ b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_go_qcschema_from_files_success_input_data0_input_params1_.yml @@ -0,0 +1,263 @@ +- initial_molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 + - 101.375 + - 98.8648 + - 98.2225 + - 103.917 + - 98.9498 + - 97.463 + - 103.272 + - 99.0548 + - 97.8964 + - 104.843 + - 104.578 + - 100.035 + - 101.952 + - 104.419 + - 101.011 + - 101.802 + - 104.206 + - 99.5149 + - 101.184 + - 102.429 + - 104.06 + - 101.348 + - 101.757 + - 103.665 + - 101.974 + - 102.209 + - 105.021 + - 101.185 + - 98.7082 + - 103.752 + - 98.2443 + - 98.3971 + - 104.234 + - 97.4254 + - 99.5985 + - 104.111 + - 98.5244 + - 95.6303 + - 99.9966 + - 98.2454 + - 96.5404 + - 100.41 + - 98.2689 + - 94.9829 + - 100.638 + - 97.8345 + - 102.36 + - 101.551 + - 99.9645 + - 102.675 + - 102.37 + - 100.444 + - 101.556 + - 101.18 + - 100.43 + - 101.836 + - 97.4467 + - 102.11 + - 100.86 + - 97.3974 + - 101.898 + - 101.991 + - 97.1334 + - 103.047 + - 101.665 + - 98.3161 + - 98.3194 + - 101.904 + - 99.2338 + - 98.002 + - 102.224 + - 97.6409 + - 97.8377 + - 99.9847 + - 103.272 + - 102.307 + - 99.6407 + - 103.104 + - 103.231 + - 99.2165 + - 103.453 + - 101.693 + symbols: + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + input_specification: + driver: gradient + keywords: + scf: + convergeThreshold: 1.0e-08 + maxSteps: 100 + method: rks + requireWaveFunction: true + xcFunctional: + gridLevel: 3 + model: + basis: def2-svp + method: m06-2x + keywords: + convergence_dmax: 0.01 + convergence_drms: 0.006667 + convergence_gmax: 0.0025 + convergence_grms: 0.001667 + schema_name: qcschema_optimization_input + schema_version: 1 diff --git a/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_go_qcschema_from_files_success_input_data1_input_params0_.yml b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_go_qcschema_from_files_success_input_data1_input_params0_.yml new file mode 100644 index 000000000..6dbdbff74 --- /dev/null +++ b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_go_qcschema_from_files_success_input_data1_input_params0_.yml @@ -0,0 +1,500 @@ +- initial_molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 + - 101.375 + - 98.8648 + - 98.2225 + - 103.917 + - 98.9498 + - 97.463 + - 103.272 + - 99.0548 + - 97.8964 + - 104.843 + - 104.578 + - 100.035 + - 101.952 + - 104.419 + - 101.011 + - 101.802 + - 104.206 + - 99.5149 + - 101.184 + - 102.429 + - 104.06 + - 101.348 + - 101.757 + - 103.665 + - 101.974 + - 102.209 + - 105.021 + - 101.185 + - 98.7082 + - 103.752 + - 98.2443 + - 98.3971 + - 104.234 + - 97.4254 + - 99.5985 + - 104.111 + - 98.5244 + - 95.6303 + - 99.9966 + - 98.2454 + - 96.5404 + - 100.41 + - 98.2689 + - 94.9829 + - 100.638 + - 97.8345 + - 102.36 + - 101.551 + - 99.9645 + - 102.675 + - 102.37 + - 100.444 + - 101.556 + - 101.18 + - 100.43 + - 101.836 + - 97.4467 + - 102.11 + - 100.86 + - 97.3974 + - 101.898 + - 101.991 + - 97.1334 + - 103.047 + - 101.665 + - 98.3161 + - 98.3194 + - 101.904 + - 99.2338 + - 98.002 + - 102.224 + - 97.6409 + - 97.8377 + - 99.9847 + - 103.272 + - 102.307 + - 99.6407 + - 103.104 + - 103.231 + - 99.2165 + - 103.453 + - 101.693 + symbols: + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + input_specification: + driver: gradient + model: + basis: def2-svp + method: m06-2x + schema_name: qcschema_optimization_input + schema_version: 1 +- initial_molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 + - 101.375 + - 98.8648 + - 98.2225 + - 103.917 + - 98.9498 + - 97.463 + - 103.272 + - 99.0548 + - 97.8964 + - 104.843 + - 104.578 + - 100.035 + - 101.952 + - 104.419 + - 101.011 + - 101.802 + - 104.206 + - 99.5149 + - 101.184 + - 102.429 + - 104.06 + - 101.348 + - 101.757 + - 103.665 + - 101.974 + - 102.209 + - 105.021 + - 101.185 + - 98.7082 + - 103.752 + - 98.2443 + - 98.3971 + - 104.234 + - 97.4254 + - 99.5985 + - 104.111 + - 98.5244 + - 95.6303 + - 99.9966 + - 98.2454 + - 96.5404 + - 100.41 + - 98.2689 + - 94.9829 + - 100.638 + - 97.8345 + - 102.36 + - 101.551 + - 99.9645 + - 102.675 + - 102.37 + - 100.444 + - 101.556 + - 101.18 + - 100.43 + - 101.836 + - 97.4467 + - 102.11 + - 100.86 + - 97.3974 + - 101.898 + - 101.991 + - 97.1334 + - 103.047 + - 101.665 + - 98.3161 + - 98.3194 + - 101.904 + - 99.2338 + - 98.002 + - 102.224 + - 97.6409 + - 97.8377 + - 99.9847 + - 103.272 + - 102.307 + - 99.6407 + - 103.104 + - 103.231 + - 99.2165 + - 103.453 + - 101.693 + symbols: + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + input_specification: + driver: gradient + model: + basis: def2-svp + method: m06-2x + schema_name: qcschema_optimization_input + schema_version: 1 diff --git a/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_go_qcschema_from_files_success_input_data1_input_params1_.yml b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_go_qcschema_from_files_success_input_data1_input_params1_.yml new file mode 100644 index 000000000..52146e868 --- /dev/null +++ b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_go_qcschema_from_files_success_input_data1_input_params1_.yml @@ -0,0 +1,526 @@ +- initial_molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 + - 101.375 + - 98.8648 + - 98.2225 + - 103.917 + - 98.9498 + - 97.463 + - 103.272 + - 99.0548 + - 97.8964 + - 104.843 + - 104.578 + - 100.035 + - 101.952 + - 104.419 + - 101.011 + - 101.802 + - 104.206 + - 99.5149 + - 101.184 + - 102.429 + - 104.06 + - 101.348 + - 101.757 + - 103.665 + - 101.974 + - 102.209 + - 105.021 + - 101.185 + - 98.7082 + - 103.752 + - 98.2443 + - 98.3971 + - 104.234 + - 97.4254 + - 99.5985 + - 104.111 + - 98.5244 + - 95.6303 + - 99.9966 + - 98.2454 + - 96.5404 + - 100.41 + - 98.2689 + - 94.9829 + - 100.638 + - 97.8345 + - 102.36 + - 101.551 + - 99.9645 + - 102.675 + - 102.37 + - 100.444 + - 101.556 + - 101.18 + - 100.43 + - 101.836 + - 97.4467 + - 102.11 + - 100.86 + - 97.3974 + - 101.898 + - 101.991 + - 97.1334 + - 103.047 + - 101.665 + - 98.3161 + - 98.3194 + - 101.904 + - 99.2338 + - 98.002 + - 102.224 + - 97.6409 + - 97.8377 + - 99.9847 + - 103.272 + - 102.307 + - 99.6407 + - 103.104 + - 103.231 + - 99.2165 + - 103.453 + - 101.693 + symbols: + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + input_specification: + driver: gradient + keywords: + scf: + convergeThreshold: 1.0e-08 + maxSteps: 100 + method: rks + requireWaveFunction: true + xcFunctional: + gridLevel: 3 + model: + basis: def2-svp + method: m06-2x + keywords: + convergence_dmax: 0.01 + convergence_drms: 0.006667 + convergence_gmax: 0.0025 + convergence_grms: 0.001667 + schema_name: qcschema_optimization_input + schema_version: 1 +- initial_molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 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input_specification: + driver: gradient + keywords: + scf: + convergeThreshold: 1.0e-08 + maxSteps: 100 + method: rks + requireWaveFunction: true + xcFunctional: + gridLevel: 3 + model: + basis: def2-svp + method: m06-2x + keywords: + convergence_dmax: 0.01 + convergence_drms: 0.006667 + convergence_gmax: 0.0025 + convergence_grms: 0.001667 + schema_name: qcschema_optimization_input + schema_version: 1 diff --git a/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_qcschema_from_qcschema_files_success_input_data0_.yml b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_qcschema_from_qcschema_files_success_input_data0_.yml new file mode 100644 index 000000000..66376b24b --- /dev/null +++ b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_qcschema_from_qcschema_files_success_input_data0_.yml @@ -0,0 +1,459 @@ +- driver: energy + keywords: + scf: + maxSteps: 100 + method: rks + xcFunctional: + gridLevel: 4 + model: + basis: def2-svp + method: mn15 + molecule: + geometry: + - -6.8165 + - 0.6125 + - 0.3642 + - 0.4333 + - 3.4798 + - -2.2819 + - -5.5849 + - 1.2786 + - -0.5536 + - 1.4053 + - -2.1806 + - -0.2429 + - -3.1663 + - -2.0754 + - 0.5861 + - 10.3547 + - -1.3985 + - 0.3708 + - -0.1197 + - -0.5 + - 0.2981 + - -1.5131 + - -0.4419 + - 0.3588 + - -0.9107 + - -2.5856 + - 0.0657 + - 0.5536 + - 0.8197 + - 0.4994 + - 2.0884 + - 0.7241 + - 0.4182 + - -0.0018 + - 1.707 + - -0.6876 + - 2.8397 + - 2.0692 + - 0.2511 + - -1.5752 + - 1.9341 + - -0.4791 + - -2.062 + - 0.9155 + - 0.6529 + - 4.2928 + - 1.5289 + - 0.175 + - 0.83 + - 2.9776 + - -1.0043 + - 2.3455 + - 2.7226 + - -1.0444 + - 2.8779 + - 0.0243 + - 1.5284 + - 4.3384 + - 0.4413 + - 1.2719 + - -0.0063 + - 1.3038 + - 1.8387 + - -1.348 + - 1.3206 + - 1.933 + - -3.595 + - 0.9289 + - 0.7732 + - 2.6912 + - 3.0641 + - 1.4263 + - 5.4149 + - 2.549 + - 0.3084 + - -2.3455 + - 1.6761 + - -1.7623 + - -1.9126 + - 3.4047 + - -0.0993 + - -4.3031 + - 0.6522 + - -0.5672 + - 0.269 + - 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- C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - C + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + - H + schema_name: qcschema_input + schema_version: 1 diff --git a/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_qcschema_from_qcschema_files_success_input_data1_.yml b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_qcschema_from_qcschema_files_success_input_data1_.yml new file mode 100644 index 000000000..061de457e --- /dev/null +++ b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_qcschema_from_qcschema_files_success_input_data1_.yml @@ -0,0 +1,918 @@ +- driver: energy + keywords: + scf: + maxSteps: 100 + method: rks + xcFunctional: + gridLevel: 4 + model: + basis: def2-svp + method: mn15 + molecule: + geometry: + - -6.8165 + - 0.6125 + - 0.3642 + - 0.4333 + - 3.4798 + - -2.2819 + - -5.5849 + - 1.2786 + - -0.5536 + - 1.4053 + - -2.1806 + - -0.2429 + - -3.1663 + - -2.0754 + - 0.5861 + - 10.3547 + - -1.3985 + - 0.3708 + - -0.1197 + - -0.5 + - 0.2981 + - -1.5131 + - -0.4419 + - 0.3588 + - -0.9107 + - -2.5856 + - 0.0657 + - 0.5536 + - 0.8197 + - 0.4994 + - 2.0884 + - 0.7241 + - 0.4182 + - -0.0018 + - 1.707 + - -0.6876 + - 2.8397 + - 2.0692 + - 0.2511 + - -1.5752 + - 1.9341 + - -0.4791 + - -2.062 + - 0.9155 + - 0.6529 + - 4.2928 + - 1.5289 + - 0.175 + - 0.83 + - 2.9776 + - -1.0043 + - 2.3455 + - 2.7226 + - -1.0444 + - 2.8779 + - 0.0243 + - 1.5284 + - 4.3384 + - 0.4413 + - 1.2719 + - -0.0063 + - 1.3038 + - 1.8387 + - -1.348 + - 1.3206 + - 1.933 + - -3.595 + - 0.9289 + - 0.7732 + - 2.6912 + - 3.0641 + - 1.4263 + - 5.4149 + - 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99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 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driver: gradient + model: + basis: def2-svp + method: m06-2x + molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 + - 101.375 + - 98.8648 + - 98.2225 + - 103.917 + - 98.9498 + - 97.463 + - 103.272 + - 99.0548 + - 97.8964 + - 104.843 + - 104.578 + - 100.035 + - 101.952 + - 104.419 + - 101.011 + - 101.802 + - 104.206 + - 99.5149 + - 101.184 + - 102.429 + - 104.06 + - 101.348 + - 101.757 + - 103.665 + - 101.974 + - 102.209 + - 105.021 + - 101.185 + - 98.7082 + - 103.752 + - 98.2443 + - 98.3971 + - 104.234 + - 97.4254 + - 99.5985 + - 104.111 + - 98.5244 + - 95.6303 + - 99.9966 + - 98.2454 + - 96.5404 + - 100.41 + - 98.2689 + - 94.9829 + - 100.638 + - 97.8345 + - 102.36 + - 101.551 + - 99.9645 + - 102.675 + - 102.37 + - 100.444 + - 101.556 + - 101.18 + - 100.43 + - 101.836 + - 97.4467 + - 102.11 + - 100.86 + - 97.3974 + - 101.898 + - 101.991 + - 97.1334 + 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b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_true_qcschema_from_files_success_input_data0_input_params2_.yml @@ -0,0 +1,249 @@ +- driver: hessian + model: + basis: def2-svp + method: m06-2x + molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 + - 101.375 + - 98.8648 + - 98.2225 + - 103.917 + - 98.9498 + - 97.463 + - 103.272 + - 99.0548 + - 97.8964 + - 104.843 + - 104.578 + - 100.035 + - 101.952 + - 104.419 + - 101.011 + - 101.802 + - 104.206 + - 99.5149 + - 101.184 + - 102.429 + - 104.06 + - 101.348 + - 101.757 + - 103.665 + - 101.974 + - 102.209 + - 105.021 + - 101.185 + - 98.7082 + - 103.752 + - 98.2443 + - 98.3971 + - 104.234 + - 97.4254 + - 99.5985 + - 104.111 + - 98.5244 + - 95.6303 + - 99.9966 + - 98.2454 + - 96.5404 + - 100.41 + - 98.2689 + - 94.9829 + - 100.638 + - 97.8345 + - 102.36 + - 101.551 + - 99.9645 + - 102.675 + - 102.37 + - 100.444 + - 101.556 + - 101.18 + - 100.43 + - 101.836 + - 97.4467 + - 102.11 + - 100.86 + - 97.3974 + - 101.898 + - 101.991 + - 97.1334 + - 103.047 + - 101.665 + - 98.3161 + - 98.3194 + - 101.904 + - 99.2338 + - 98.002 + - 102.224 + - 97.6409 + - 97.8377 + - 99.9847 + - 103.272 + - 102.307 + - 99.6407 + - 103.104 + - 103.231 + - 99.2165 + - 103.453 + - 101.693 + symbols: + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + schema_name: qcschema_input + schema_version: 1 diff --git a/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_true_qcschema_from_files_success_input_data0_input_params3_.yml b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_true_qcschema_from_files_success_input_data0_input_params3_.yml new file mode 100644 index 000000000..2a37a67ff --- /dev/null +++ b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_true_qcschema_from_files_success_input_data0_input_params3_.yml @@ -0,0 +1,257 @@ +- driver: energy + keywords: + scf: + convergeThreshold: 1.0e-08 + maxSteps: 100 + method: rks + requireWaveFunction: true + xcFunctional: + gridLevel: 3 + model: + basis: def2-svp + method: m06-2x + molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 + - 101.375 + - 98.8648 + - 98.2225 + - 103.917 + - 98.9498 + - 97.463 + - 103.272 + - 99.0548 + - 97.8964 + - 104.843 + - 104.578 + - 100.035 + - 101.952 + - 104.419 + - 101.011 + - 101.802 + - 104.206 + - 99.5149 + - 101.184 + - 102.429 + - 104.06 + - 101.348 + - 101.757 + - 103.665 + - 101.974 + - 102.209 + - 105.021 + - 101.185 + - 98.7082 + - 103.752 + - 98.2443 + - 98.3971 + - 104.234 + - 97.4254 + - 99.5985 + - 104.111 + - 98.5244 + - 95.6303 + - 99.9966 + - 98.2454 + - 96.5404 + - 100.41 + - 98.2689 + - 94.9829 + - 100.638 + - 97.8345 + - 102.36 + - 101.551 + - 99.9645 + - 102.675 + - 102.37 + - 100.444 + - 101.556 + - 101.18 + - 100.43 + - 101.836 + - 97.4467 + - 102.11 + - 100.86 + - 97.3974 + - 101.898 + - 101.991 + - 97.1334 + - 103.047 + - 101.665 + - 98.3161 + - 98.3194 + - 101.904 + - 99.2338 + - 98.002 + - 102.224 + - 97.6409 + - 97.8377 + - 99.9847 + - 103.272 + - 102.307 + - 99.6407 + - 103.104 + - 103.231 + - 99.2165 + - 103.453 + - 101.693 + symbols: + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + schema_name: qcschema_input + schema_version: 1 diff --git a/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_true_qcschema_from_files_success_input_data0_input_params4_.yml b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_true_qcschema_from_files_success_input_data0_input_params4_.yml new file mode 100644 index 000000000..31054a71c --- /dev/null +++ b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_true_qcschema_from_files_success_input_data0_input_params4_.yml @@ -0,0 +1,257 @@ +- driver: gradient + keywords: + scf: + convergeThreshold: 1.0e-08 + maxSteps: 100 + method: rks + requireWaveFunction: true + xcFunctional: + gridLevel: 3 + model: + basis: def2-svp + method: m06-2x + molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 + - 101.375 + - 98.8648 + - 98.2225 + - 103.917 + - 98.9498 + - 97.463 + - 103.272 + - 99.0548 + - 97.8964 + - 104.843 + - 104.578 + - 100.035 + - 101.952 + - 104.419 + - 101.011 + - 101.802 + - 104.206 + - 99.5149 + - 101.184 + - 102.429 + - 104.06 + - 101.348 + - 101.757 + - 103.665 + - 101.974 + - 102.209 + - 105.021 + - 101.185 + - 98.7082 + - 103.752 + - 98.2443 + - 98.3971 + - 104.234 + - 97.4254 + - 99.5985 + - 104.111 + - 98.5244 + - 95.6303 + - 99.9966 + - 98.2454 + - 96.5404 + - 100.41 + - 98.2689 + - 94.9829 + - 100.638 + - 97.8345 + - 102.36 + - 101.551 + - 99.9645 + - 102.675 + - 102.37 + - 100.444 + - 101.556 + - 101.18 + - 100.43 + - 101.836 + - 97.4467 + - 102.11 + - 100.86 + - 97.3974 + - 101.898 + - 101.991 + - 97.1334 + - 103.047 + - 101.665 + - 98.3161 + - 98.3194 + - 101.904 + - 99.2338 + - 98.002 + - 102.224 + - 97.6409 + - 97.8377 + - 99.9847 + - 103.272 + - 102.307 + - 99.6407 + - 103.104 + - 103.231 + - 99.2165 + - 103.453 + - 101.693 + symbols: + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + schema_name: qcschema_input + schema_version: 1 diff --git a/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_true_qcschema_from_files_success_input_data0_input_params5_.yml b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_true_qcschema_from_files_success_input_data0_input_params5_.yml new file mode 100644 index 000000000..9ff8871e7 --- /dev/null +++ b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_true_qcschema_from_files_success_input_data0_input_params5_.yml @@ -0,0 +1,257 @@ +- driver: hessian + keywords: + scf: + convergeThreshold: 1.0e-08 + maxSteps: 100 + method: rks + requireWaveFunction: true + xcFunctional: + gridLevel: 3 + model: + basis: def2-svp + method: m06-2x + molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 + - 101.375 + - 98.8648 + - 98.2225 + - 103.917 + - 98.9498 + - 97.463 + - 103.272 + - 99.0548 + - 97.8964 + - 104.843 + - 104.578 + - 100.035 + - 101.952 + - 104.419 + - 101.011 + - 101.802 + - 104.206 + - 99.5149 + - 101.184 + - 102.429 + - 104.06 + - 101.348 + - 101.757 + - 103.665 + - 101.974 + - 102.209 + - 105.021 + - 101.185 + - 98.7082 + - 103.752 + - 98.2443 + - 98.3971 + - 104.234 + - 97.4254 + - 99.5985 + - 104.111 + - 98.5244 + - 95.6303 + - 99.9966 + - 98.2454 + - 96.5404 + - 100.41 + - 98.2689 + - 94.9829 + - 100.638 + - 97.8345 + - 102.36 + - 101.551 + - 99.9645 + - 102.675 + - 102.37 + - 100.444 + - 101.556 + - 101.18 + - 100.43 + - 101.836 + - 97.4467 + - 102.11 + - 100.86 + - 97.3974 + - 101.898 + - 101.991 + - 97.1334 + - 103.047 + - 101.665 + - 98.3161 + - 98.3194 + - 101.904 + - 99.2338 + - 98.002 + - 102.224 + - 97.6409 + - 97.8377 + - 99.9847 + - 103.272 + - 102.307 + - 99.6407 + - 103.104 + - 103.231 + - 99.2165 + - 103.453 + - 101.693 + symbols: + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + schema_name: qcschema_input + schema_version: 1 diff --git a/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_true_qcschema_from_files_success_input_data1_input_params0_.yml b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_true_qcschema_from_files_success_input_data1_input_params0_.yml new file mode 100644 index 000000000..b9e430939 --- /dev/null +++ b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_true_qcschema_from_files_success_input_data1_input_params0_.yml @@ -0,0 +1,498 @@ +- driver: energy + model: + basis: def2-svp + method: m06-2x + molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 + - 101.375 + - 98.8648 + - 98.2225 + - 103.917 + - 98.9498 + - 97.463 + - 103.272 + - 99.0548 + - 97.8964 + - 104.843 + - 104.578 + - 100.035 + - 101.952 + - 104.419 + - 101.011 + - 101.802 + - 104.206 + - 99.5149 + - 101.184 + - 102.429 + - 104.06 + - 101.348 + - 101.757 + - 103.665 + - 101.974 + - 102.209 + - 105.021 + - 101.185 + - 98.7082 + - 103.752 + - 98.2443 + - 98.3971 + - 104.234 + - 97.4254 + - 99.5985 + - 104.111 + - 98.5244 + - 95.6303 + - 99.9966 + - 98.2454 + - 96.5404 + - 100.41 + - 98.2689 + - 94.9829 + - 100.638 + - 97.8345 + - 102.36 + - 101.551 + - 99.9645 + - 102.675 + - 102.37 + - 100.444 + - 101.556 + - 101.18 + - 100.43 + - 101.836 + - 97.4467 + - 102.11 + - 100.86 + - 97.3974 + - 101.898 + - 101.991 + - 97.1334 + - 103.047 + - 101.665 + - 98.3161 + - 98.3194 + - 101.904 + - 99.2338 + - 98.002 + - 102.224 + - 97.6409 + - 97.8377 + - 99.9847 + - 103.272 + - 102.307 + - 99.6407 + - 103.104 + - 103.231 + - 99.2165 + - 103.453 + - 101.693 + symbols: + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + schema_name: qcschema_input + schema_version: 1 +- driver: energy + model: + basis: def2-svp + method: m06-2x + molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 + - 101.375 + - 98.8648 + - 98.2225 + - 103.917 + - 98.9498 + - 97.463 + - 103.272 + - 99.0548 + - 97.8964 + - 104.843 + - 104.578 + - 100.035 + - 101.952 + - 104.419 + - 101.011 + - 101.802 + - 104.206 + - 99.5149 + - 101.184 + - 102.429 + - 104.06 + - 101.348 + - 101.757 + - 103.665 + - 101.974 + - 102.209 + - 105.021 + - 101.185 + - 98.7082 + - 103.752 + - 98.2443 + - 98.3971 + - 104.234 + - 97.4254 + - 99.5985 + - 104.111 + - 98.5244 + - 95.6303 + - 99.9966 + - 98.2454 + - 96.5404 + - 100.41 + - 98.2689 + - 94.9829 + - 100.638 + - 97.8345 + - 102.36 + - 101.551 + - 99.9645 + - 102.675 + - 102.37 + - 100.444 + - 101.556 + - 101.18 + - 100.43 + - 101.836 + - 97.4467 + - 102.11 + - 100.86 + - 97.3974 + - 101.898 + - 101.991 + - 97.1334 + - 103.047 + - 101.665 + - 98.3161 + - 98.3194 + - 101.904 + - 99.2338 + - 98.002 + - 102.224 + - 97.6409 + - 97.8377 + - 99.9847 + - 103.272 + - 102.307 + - 99.6407 + - 103.104 + - 103.231 + - 99.2165 + - 103.453 + - 101.693 + symbols: + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + schema_name: qcschema_input + schema_version: 1 diff --git a/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_true_qcschema_from_files_success_input_data1_input_params1_.yml b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_true_qcschema_from_files_success_input_data1_input_params1_.yml new file mode 100644 index 000000000..375b7d712 --- /dev/null +++ b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_true_qcschema_from_files_success_input_data1_input_params1_.yml @@ -0,0 +1,498 @@ +- driver: gradient + model: + basis: def2-svp + method: m06-2x + molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 + - 101.375 + - 98.8648 + - 98.2225 + - 103.917 + - 98.9498 + - 97.463 + - 103.272 + - 99.0548 + - 97.8964 + - 104.843 + - 104.578 + - 100.035 + - 101.952 + - 104.419 + - 101.011 + - 101.802 + - 104.206 + - 99.5149 + - 101.184 + - 102.429 + - 104.06 + - 101.348 + - 101.757 + - 103.665 + - 101.974 + - 102.209 + - 105.021 + - 101.185 + - 98.7082 + - 103.752 + - 98.2443 + - 98.3971 + - 104.234 + - 97.4254 + - 99.5985 + - 104.111 + - 98.5244 + - 95.6303 + - 99.9966 + - 98.2454 + - 96.5404 + - 100.41 + - 98.2689 + - 94.9829 + - 100.638 + - 97.8345 + - 102.36 + - 101.551 + - 99.9645 + - 102.675 + - 102.37 + - 100.444 + - 101.556 + - 101.18 + - 100.43 + - 101.836 + - 97.4467 + - 102.11 + - 100.86 + - 97.3974 + - 101.898 + - 101.991 + - 97.1334 + - 103.047 + - 101.665 + - 98.3161 + - 98.3194 + - 101.904 + - 99.2338 + - 98.002 + - 102.224 + - 97.6409 + - 97.8377 + - 99.9847 + - 103.272 + - 102.307 + - 99.6407 + - 103.104 + - 103.231 + - 99.2165 + - 103.453 + - 101.693 + symbols: + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + schema_name: qcschema_input + schema_version: 1 +- driver: gradient + model: + basis: def2-svp + method: m06-2x + molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 + - 101.375 + - 98.8648 + - 98.2225 + - 103.917 + - 98.9498 + - 97.463 + - 103.272 + - 99.0548 + - 97.8964 + - 104.843 + - 104.578 + - 100.035 + - 101.952 + - 104.419 + - 101.011 + - 101.802 + - 104.206 + - 99.5149 + - 101.184 + - 102.429 + - 104.06 + - 101.348 + - 101.757 + - 103.665 + - 101.974 + - 102.209 + - 105.021 + - 101.185 + - 98.7082 + - 103.752 + - 98.2443 + - 98.3971 + - 104.234 + - 97.4254 + - 99.5985 + - 104.111 + - 98.5244 + - 95.6303 + - 99.9966 + - 98.2454 + - 96.5404 + - 100.41 + - 98.2689 + - 94.9829 + - 100.638 + - 97.8345 + - 102.36 + - 101.551 + - 99.9645 + - 102.675 + - 102.37 + - 100.444 + - 101.556 + - 101.18 + - 100.43 + - 101.836 + - 97.4467 + - 102.11 + - 100.86 + - 97.3974 + - 101.898 + - 101.991 + - 97.1334 + - 103.047 + - 101.665 + - 98.3161 + - 98.3194 + - 101.904 + - 99.2338 + - 98.002 + - 102.224 + - 97.6409 + - 97.8377 + - 99.9847 + - 103.272 + - 102.307 + - 99.6407 + - 103.104 + - 103.231 + - 99.2165 + - 103.453 + - 101.693 + symbols: + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + schema_name: qcschema_input + schema_version: 1 diff --git a/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_true_qcschema_from_files_success_input_data1_input_params2_.yml b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_true_qcschema_from_files_success_input_data1_input_params2_.yml new file mode 100644 index 000000000..c2cc7f48a --- /dev/null +++ b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_true_qcschema_from_files_success_input_data1_input_params2_.yml @@ -0,0 +1,498 @@ +- driver: hessian + model: + basis: def2-svp + method: m06-2x + molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 + - 101.375 + - 98.8648 + - 98.2225 + - 103.917 + - 98.9498 + - 97.463 + - 103.272 + - 99.0548 + - 97.8964 + - 104.843 + - 104.578 + - 100.035 + - 101.952 + - 104.419 + - 101.011 + - 101.802 + - 104.206 + - 99.5149 + - 101.184 + - 102.429 + - 104.06 + - 101.348 + - 101.757 + - 103.665 + - 101.974 + - 102.209 + - 105.021 + - 101.185 + - 98.7082 + - 103.752 + - 98.2443 + - 98.3971 + - 104.234 + - 97.4254 + - 99.5985 + - 104.111 + - 98.5244 + - 95.6303 + - 99.9966 + - 98.2454 + - 96.5404 + - 100.41 + - 98.2689 + - 94.9829 + - 100.638 + - 97.8345 + - 102.36 + - 101.551 + - 99.9645 + - 102.675 + - 102.37 + - 100.444 + - 101.556 + - 101.18 + - 100.43 + - 101.836 + - 97.4467 + - 102.11 + - 100.86 + - 97.3974 + - 101.898 + - 101.991 + - 97.1334 + - 103.047 + - 101.665 + - 98.3161 + - 98.3194 + - 101.904 + - 99.2338 + - 98.002 + - 102.224 + - 97.6409 + - 97.8377 + - 99.9847 + - 103.272 + - 102.307 + - 99.6407 + - 103.104 + - 103.231 + - 99.2165 + - 103.453 + - 101.693 + symbols: + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + schema_name: qcschema_input + schema_version: 1 +- driver: hessian + model: + basis: def2-svp + method: m06-2x + molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 + - 101.375 + - 98.8648 + - 98.2225 + - 103.917 + - 98.9498 + - 97.463 + - 103.272 + - 99.0548 + - 97.8964 + - 104.843 + - 104.578 + - 100.035 + - 101.952 + - 104.419 + - 101.011 + - 101.802 + - 104.206 + - 99.5149 + - 101.184 + - 102.429 + - 104.06 + - 101.348 + - 101.757 + - 103.665 + - 101.974 + - 102.209 + - 105.021 + - 101.185 + - 98.7082 + - 103.752 + - 98.2443 + - 98.3971 + - 104.234 + - 97.4254 + - 99.5985 + - 104.111 + - 98.5244 + - 95.6303 + - 99.9966 + - 98.2454 + - 96.5404 + - 100.41 + - 98.2689 + - 94.9829 + - 100.638 + - 97.8345 + - 102.36 + - 101.551 + - 99.9645 + - 102.675 + - 102.37 + - 100.444 + - 101.556 + - 101.18 + - 100.43 + - 101.836 + - 97.4467 + - 102.11 + - 100.86 + - 97.3974 + - 101.898 + - 101.991 + - 97.1334 + - 103.047 + - 101.665 + - 98.3161 + - 98.3194 + - 101.904 + - 99.2338 + - 98.002 + - 102.224 + - 97.6409 + - 97.8377 + - 99.9847 + - 103.272 + - 102.307 + - 99.6407 + - 103.104 + - 103.231 + - 99.2165 + - 103.453 + - 101.693 + symbols: + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + - O + - H + - H + schema_name: qcschema_input + schema_version: 1 diff --git a/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_true_qcschema_from_files_success_input_data1_input_params3_.yml b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_true_qcschema_from_files_success_input_data1_input_params3_.yml new file mode 100644 index 000000000..9c2637264 --- /dev/null +++ b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_assemble_true_qcschema_from_files_success_input_data1_input_params3_.yml @@ -0,0 +1,514 @@ +- driver: energy + keywords: + scf: + convergeThreshold: 1.0e-08 + maxSteps: 100 + method: rks + requireWaveFunction: true + xcFunctional: + gridLevel: 3 + model: + basis: def2-svp + method: m06-2x + molecule: + geometry: + - 97.8739 + - 103.017 + - 100.816 + - 98.1286 + - 103.038 + - 99.8488 + - 97.1738 + - 102.317 + - 100.96 + - 100.645 + - 100.169 + - 95.8915 + - 101.491 + - 100.305 + - 96.4062 + - 99.8887 + - 100.618 + - 96.3678 + - 99.814 + - 100.835 + - 101.232 + - 99.3292 + - 99.9768 + - 101.063 + - 99.1516 + - 101.561 + - 101.414 + - 98.804 + - 98.5122 + - 97.7581 + - 99.7821 + - 98.6469 + - 97.9167 + - 98.4218 + - 99.3265 + - 97.3213 + - 100.747 + - 100.164 + - 103.736 + - 100.658 + - 100.628 + - 102.855 + - 100.105 + - 99.3986 + - 103.776 + - 98.0703 + - 98.5169 + - 100.438 + - 97.1728 + - 98.8786 + - 100.69 + - 98.194 + - 98.5922 + - 99.4481 + - 98.548 + - 101.265 + - 97.2486 + - 98.6889 + - 102.14 + - 97.711 + - 97.9199 + - 101.391 + - 96.4808 + - 103.898 + - 98.4279 + - 99.9845 + - 103.015 + - 98.6549 + - 99.5737 + - 104.128 + - 97.4773 + - 99.7761 + - 99.1666 + - 96.4421 + - 101.723 + - 98.8432 + - 97.2066 + - 101.166 + - 99.6439 + - 95.7837 + - 101.141 + - 102.891 + - 100.842 + - 97.4776 + - 103.837 + - 100.662 + - 97.2097 + - 102.868 + - 101.166 + - 98.4234 + - 96.2272 + - 100.99 + - 101.698 + - 96.1488 + - 100.422 + - 102.517 + - 95.3136 + - 101.237 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a/azure-quantum/tests/unit/test_microsoft_elements_dft/test_create_toc_data_inputs1_.yml b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_create_toc_data_inputs1_.yml new file mode 100644 index 000000000..49567a931 --- /dev/null +++ b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_create_toc_data_inputs1_.yml @@ -0,0 +1,7 @@ +description: This files contains the mapping between the xyz file name that were submitted + and the qcschema blobs that are used for the calculation. +tableOfContents: +- inputFileName: molecule_1.xyz + qcschemaBlobName: inputData0 +- inputFileName: molecule_2.xyz + qcschemaBlobName: inputData1 diff --git a/azure-quantum/tests/unit/test_microsoft_elements_dft/test_xyz_parsing_correct_xyz_files_3_nwater_nO___0_00___0_00___0_00___nH___1_00___0_00___0_00___nH___1_00___1_00___1_00___n_n_.yml 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b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_xyz_parsing_correct_xyz_files_3_nwater_nO___0_00___0_00___0_00_nH___1_00___0_00___0_00_nH___1_00___1_00___1_00_n_.yml @@ -0,0 +1,14 @@ +geometry: +- 0.0 +- 0.0 +- 0.0 +- 1.0 +- 0.0 +- 0.0 +- -1.0 +- 1.0 +- 1.0 +symbols: +- O +- H +- H diff --git a/azure-quantum/tests/unit/test_microsoft_elements_dft/test_xyz_parsing_correct_xyz_files_3_nwater_nO___0_00___0_00___0_00_nH___1_00___0_00___0_00_nH___1_00___1_00___1_00_n_n_.yml b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_xyz_parsing_correct_xyz_files_3_nwater_nO___0_00___0_00___0_00_nH___1_00___0_00___0_00_nH___1_00___1_00___1_00_n_n_.yml new file mode 100644 index 000000000..2ac94ab44 --- /dev/null +++ b/azure-quantum/tests/unit/test_microsoft_elements_dft/test_xyz_parsing_correct_xyz_files_3_nwater_nO___0_00___0_00___0_00_nH___1_00___0_00___0_00_nH___1_00___1_00___1_00_n_n_.yml @@ -0,0 +1,14 @@ +geometry: +- 0.0 +- 0.0 +- 0.0 +- 1.0 +- 0.0 +- 0.0 +- -1.0 +- 1.0 +- 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