test_CSDReader

Complexity

Total Complexity

7

Size/Duplication

Total Lines	31
Duplicated Lines	0 %

Importance

Changes

0

2 Functions

Rating	Name	Duplication	Size	Complexity
A	refcode_families()	0	3	1
B	test_CSDReader()	0	21	6

import pytest
import amd


@pytest.fixture(scope="module")
def refcode_families():
    return ["DEBXIT", "GLYCIN", "HXACAN", "ACSALA"]


def test_CSDReader(reference_data, refcode_families, ccdc_enabled):
    if not ccdc_enabled:
        pytest.skip("Skipping test_CSDReader as csd-python-api failed to import.")

    references = reference_data["CSD_families"]
    read_in = amd.CSDReader(
        refcode_families, show_warnings=False, refcode_families=True
    ).read()

    if (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):
        if not s._equal_cell_and_motif(s_["PeriodicSet"]):
            s1 = str(s)
            s2 = str(s_["PeriodicSet"])
            pytest.fail(
                f"Structure {s.name} is different from reference; "
                f"Reference: {s2}, read with CSDReader: {s1}."
            )