def qcengine_records(program):
skip, msg = _check_qcenginerecords(return_data=True)
if skip:
pytest.skip(msg, allow_module_level=True)
import qcenginerecords
return qcenginerecords.get_info(program)
import qcelemental as qcel
def test_list_programs():
assert "dftd3" in qcer.list_programs()
assert "molpro" in qcer.list_programs()
assert "entos" in qcer.list_programs()
assert "qchem" in qcer.list_programs()
assert "terachem" in qcer.list_programs()
assert "turbomole" in qcer.list_programs()
# Build out a list of all tests and validate
validation_tests = []
for program in qcer.list_programs():
info = qcer.get_info(program)
for case in qcer.list_test_cases(program):
validation_tests.append(
pytest.param(info, case, id="{}-{}".format(program, case)))
@pytest.mark.parametrize("info, test_case", validation_tests)
def test_validate_test_case(info, test_case):
filenames = qcer.get_test_case_filenames(info.program, test_case)
# Check all required files are present
assert filenames.keys(
) >= info.required_files, "Missing required files for testing."
assert filenames.keys() <= (info.required_files
import pytest
import qcenginerecords as qcev
import qcelemental as qcel
def test_list_programs():
assert "molpro" in qcev.list_programs()
assert "entos" in qcev.list_programs()
assert "terachem" in qcev.list_programs()
# Build out a list of all tests and validate
validation_tests = []
for program in qcev.list_programs():
info = qcev.get_info(program)
for case in qcev.list_test_cases(program):
validation_tests.append(
pytest.param(info, case, id="{}-{}".format(program, case)))
@pytest.mark.parametrize("info, test_case", validation_tests)
def test_validate_test_case(info, test_case):
filenames = qcev.get_test_case_filenames(info.program, test_case)
# Check all required files are present
assert filenames.keys(
) >= info.required_files, "Missing required files for testing."
assert filenames.keys() <= (info.required_files