import os from pathlib import Path import pytest from tempfile import mkdtemp from shutil import rmtree from pymatgen.core import SETTINGS @pytest.fixture(scope="session") def test_dir(): try: TEST_FILES_DIR = Path(SETTINGS["PMG_TEST_FILES_DIR"]) except KeyError: import warnings warnings.warn( "It is recommended that you set the PMG_TEST_FILES_DIR environment variable explicitly. " "Now using a fallback location based on relative path from this module." ) TEST_FILES_DIR = Path(__file__).parent.parent.parent.joinpath("test_files").resolve() return TEST_FILES_DIR @pytest.fixture def tmp_dir(): """Make temporary directory for tests.""" old_cwd = os.getcwd() new_path = mkdtemp() os.chdir(new_path) yield os.chdir(old_cwd) rmtree(new_path) def assert_schemas_equal(test_schema, valid_schema): """ Recursively test all items in valid_schema are present and equal in test_schema. While test_schema can be a pydantic schema or dictionary, the valid schema must be a (nested) dictionary. This function automatically handles accessing the attributes of classes in the test_schema. Args: test_schema: A pydantic schema or dictionary of the schema. valid_schema: A (nested) dictionary specifying the key and values that must be present in test_schema. """ from pydantic import BaseModel if isinstance(valid_schema, dict): for key, sub_valid_schema in valid_schema.items(): if isinstance(key, str) and hasattr(test_schema, key): sub_test_schema = getattr(test_schema, key) elif not isinstance(test_schema, BaseModel): sub_test_schema = test_schema[key] else: raise ValueError(f"{type(test_schema)} does not have field: {key}") return assert_schemas_equal(sub_test_schema, sub_valid_schema) elif isinstance(valid_schema, list): for i, sub_valid_schema in enumerate(valid_schema): return assert_schemas_equal(test_schema[i], sub_valid_schema) elif isinstance(valid_schema, float): assert test_schema == pytest.approx(valid_schema) else: assert test_schema == valid_schema class SchemaTestData: """Dummy class to be used to contain all test data information.""" class SiOptimizeDouble(SchemaTestData): folder = "Si_old_double_relax" task_files = { "relax2": { "vasprun_file": "vasprun.xml.relax2.gz", "outcar_file": "OUTCAR.relax2.gz", "volumetric_files": ["CHGCAR.relax2.gz"], "contcar_file": "CONTCAR.relax2.gz", }, "relax1": { "vasprun_file": "vasprun.xml.relax1.gz", "outcar_file": "OUTCAR.relax1.gz", "volumetric_files": ["CHGCAR.relax1.gz"], "contcar_file": "CONTCAR.relax1.gz", }, } objects = {"relax2": []} task_doc = { "calcs_reversed": [ { "output": { "vbm": 5.6147, "cbm": 6.2652, "bandgap": 0.6505, "is_gap_direct": False, "is_metal": False, "transition": "(0.000,0.000,0.000)-(0.375,0.375,0.000)", "direct_gap": 2.5561, "run_stats": { "average_memory": 0, "max_memory": 28096.0, "cores": 16, }, }, "input": { "incar": {"NSW": 99}, "nkpoints": 29, "potcar_spec": [{"titel": "PAW_PBE Si 05Jan2001"}], "structure": {"volume": 40.036816205493494}, "is_hubbard": False, "hubbards": None, }, } ], "analysis": {"delta_volume": 0.8638191769757384, "max_force": 0}, "input": { "structure": {"volume": 40.036816205493494}, "potcar_spec": [{"titel": "PAW_PBE Si 05Jan2001"}], "parameters": {"NSW": 99}, "is_hubbard": False, "hubbards": None, }, "output": { "structure": {"volume": 40.90063538246923}, "energy": -10.84687704, "bandgap": 0.6505, }, "custodian": [{"job": {"settings_override": None, "suffix": ".relax1"}}], "included_objects": (), } class SiNonSCFUniform(SchemaTestData): from emmet.core.vasp.calculation import VaspObject folder = "Si_uniform" task_files = { "standard": { "vasprun_file": "vasprun.xml.gz", "outcar_file": "OUTCAR.gz", "volumetric_files": ["CHGCAR.gz"], "contcar_file": "CONTCAR.gz", } } objects = {"standard": []} task_doc = { "calcs_reversed": [ { "output": { "vbm": 5.6162, "cbm": 6.2243, "bandgap": 0.6103, "is_gap_direct": False, "is_metal": False, "transition": "(0.000,0.000,0.000)-(0.000,0.421,0.000)", "direct_gap": 2.5563, "run_stats": { "average_memory": 0, "max_memory": 31004.0, "cores": 16, }, }, "input": { "incar": {"NSW": 0}, "nkpoints": 220, "potcar_spec": [{"titel": "PAW_PBE Si 05Jan2001"}], "structure": {"volume": 40.88829843008916}, "is_hubbard": False, "hubbards": None, }, } ], "analysis": {"delta_volume": 0, "max_force": 0.5350159115036506}, "input": { "structure": {"volume": 40.88829843008916}, "potcar_spec": [{"titel": "PAW_PBE Si 05Jan2001"}], "parameters": {"NSW": 0}, "is_hubbard": False, "hubbards": None, }, "output": { "structure": {"volume": 40.88829843008916}, "energy": -10.85064059, "bandgap": 0.6103, }, "custodian": [{"job": {"settings_override": None, "suffix": ""}}], "included_objects": (VaspObject.DOS, VaspObject.BANDSTRUCTURE), } class SiStatic(SchemaTestData): from emmet.core.vasp.calculation import VaspObject folder = "Si_static" task_files = { "standard": { "vasprun_file": "vasprun.xml.gz", "outcar_file": "OUTCAR.gz", "volumetric_files": ["CHGCAR.gz"], "contcar_file": "CONTCAR.gz", } } objects = {"standard": []} task_doc = { "calcs_reversed": [ { "output": { "vbm": 5.6163, "cbm": 6.2644, "bandgap": 0.6506, "is_gap_direct": False, "is_metal": False, "transition": "(0.000,0.000,0.000)-(0.000,0.375,0.000)", "direct_gap": 2.5563, "run_stats": { "average_memory": 0, "max_memory": 28124.0, "cores": 16, }, }, "input": { "incar": {"NSW": 1}, "nkpoints": 29, "potcar_spec": [{"titel": "PAW_PBE Si 05Jan2001"}], "structure": {"volume": 40.88829843008916}, }, } ], "analysis": {"delta_volume": 0, "max_force": 0.0}, "input": { "structure": {"volume": 40.88829843008916}, "potcar_spec": [{"titel": "PAW_PBE Si 05Jan2001"}], "parameters": {"NSW": 0}, "is_hubbard": False, "hubbards": None, }, "output": { "structure": {"volume": 40.88829843008916}, "energy": -10.84678256, "bandgap": 0.6506, "dos_properties": { "Si": { "s": { "filling": 0.624669545020562, "center": -2.5151284433409815, "bandwidth": 7.338662205126851, "skewness": 0.6261990748648925, "kurtosis": 2.0074877073276904, "upper_edge": -8.105469079999999, }, "p": { "filling": 0.3911927710592045, "center": 3.339269798287516, "bandwidth": 5.999449671419663, "skewness": 0.0173776678056677, "kurtosis": 1.907790411890831, "upper_edge": -0.7536690799999999, }, } }, }, "custodian": [{"job": {"settings_override": None, "suffix": ""}}], "included_objects": (), } objects = {cls.__name__: cls for cls in SchemaTestData.__subclasses__()} def get_test_object(object_name): """Get the schema test data object from the class name.""" return objects[object_name]