for testing and deploying your application
for finding and fixing issues
for empowering human code reviews
import pytest
import amd
@pytest.fixture(scope='module')
def refcode_families():
return ['DEBXIT', 'GLYCIN', 'HXACAN', 'ACSALA']
def test_CSDReader(reference_data, refcode_families):
if not amd.io._CSD_PYTHON_API_ENABLED:
pytest.skip(f'Skipping CSDReader test as csd-python-api is not installed.')
references = reference_data['CSD_families']
read_in = list(amd.CSDReader(refcode_families, show_warnings=False, families=True))
if (not len(references) == len(read_in)) or len(read_in) == 0:
pytest.fail(f'There are {len(references)} references, but {len(read_in)} structures were read.')
for s, s_ in zip(read_in, references):
print(s, s_)
if not s == s_:
pytest.fail(f'Structure {s.name} is different from reference.')
dwiddo /
average-minimum-distance
