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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]
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