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import pytest
from tests.conftest_qchem import assert_schemas_equal, get_test_object
@pytest.mark.parametrize(
"object_name, task_name",
[
pytest.param("SinglePointTest", "standard", id="SinglePointTest"),
pytest.param("OptimizationTest", "standard", id="OptimizationTest"),
],
) # Can add more later, something like freq, pesscan, ts,
# FFOptTest, once we get flows working for qchem in atomate2
def test_input_summary(test_dir, object_name, task_name):
from monty.json import MontyDecoder, jsanitize
from emmet.core.qc_tasks import InputDoc
from emmet.core.qchem.calculation import Calculation
test_object = get_test_object(object_name)
dir_name = test_dir / "qchem" / test_object.folder
files = test_object.task_files[task_name]
calc_doc = Calculation.from_qchem_files(dir_name, task_name, **files)
test_doc = InputDoc.from_qchem_calc_doc(calc_doc)
valid_doc = test_object.task_doc["input"]
assert_schemas_equal(test_doc, valid_doc)
# test document can be jsanitized
d = jsanitize(test_doc, strict=True, enum_values=True, allow_bson=True)
# and decoded
MontyDecoder().process_decoded(d)
@pytest.mark.parametrize(
"object_name, task_name",
[
pytest.param("SinglePointTest", "standard", id="SinglePointTest"),
pytest.param("OptimizationTest", "standard", id="OptimizationTest"),
],
)
def test_output_summary(test_dir, object_name, task_name):
from monty.json import MontyDecoder, jsanitize
from emmet.core.qc_tasks import OutputDoc
from emmet.core.qchem.calculation import Calculation
test_object = get_test_object(object_name)
dir_name = test_dir / "qchem" / test_object.folder
files = test_object.task_files[task_name]
calc_doc = Calculation.from_qchem_files(dir_name, task_name, **files)
test_doc = OutputDoc.from_qchem_calc_doc(calc_doc)
valid_doc = test_object.task_doc["output"]
assert_schemas_equal(test_doc, valid_doc)
# test document can be janitized
d = jsanitize(test_doc, strict=True, enum_values=True, allow_bson=True)
# and decoded
MontyDecoder().process_decoded(d)
@pytest.mark.parametrize(
"object_name",
[
pytest.param("SinglePointTest", id="SinglePointTest"),
pytest.param("OptimizationTest", id="OptimizationTest"),
],
)
def test_task_doc(test_dir, object_name):
from monty.json import MontyDecoder, jsanitize
from emmet.core.qc_tasks import TaskDoc
test_object = get_test_object(object_name)
dir_name = test_dir / "qchem" / test_object.folder
test_doc = TaskDoc.from_directory(dir_name)
assert_schemas_equal(test_doc, test_object.task_doc)
# test document can be jsanitized
d = jsanitize(test_doc, strict=True, enum_values=True, allow_bson=True)
# and decoded
MontyDecoder().process_decoded(d)
# Test that additional_fields works
test_doc = TaskDoc.from_directory(dir_name, additional_fields={"foo": "bar"})
assert test_doc.model_dump()["additional_fields"] == {"foo": "bar"}
@pytest.mark.parametrize(
"object_name",
[
pytest.param("SinglePointTest", id="SinglePointTest"),
pytest.param("OptimizationTest", id="OptimizationTest"),
],
)
def test_task_doc_val_flag(test_dir, object_name):
from monty.json import MontyDecoder, jsanitize
from emmet.core.qc_tasks import TaskDoc
test_object = get_test_object(object_name)
dir_name = test_dir / "qchem" / test_object.folder
print(f"The test object is {test_object.task_doc}")
test_doc = TaskDoc.from_directory(dir_name, validate_lot=False)
assert_schemas_equal(test_doc, test_object.task_doc)
# test document can be jsanitized
d = jsanitize(test_doc, strict=True, enum_values=True, allow_bson=True)
# and decoded
MontyDecoder().process_decoded(d)
# Test that additional_fields works
test_doc = TaskDoc.from_directory(
dir_name, validate_lot=False, additional_fields={"foo": "bar"}
)
assert test_doc.model_dump()["additional_fields"] == {"foo": "bar"}
|
