Total Complexity | 7 |
Total Lines | 31 |
Duplicated Lines | 0 % |
Changes | 0 |
1 | import pytest |
||
2 | import amd |
||
3 | |||
4 | |||
5 | @pytest.fixture(scope="module") |
||
6 | def refcode_families(): |
||
7 | return ["DEBXIT", "GLYCIN", "HXACAN", "ACSALA"] |
||
8 | |||
9 | |||
10 | def test_CSDReader(reference_data, refcode_families, ccdc_enabled): |
||
11 | if not ccdc_enabled: |
||
12 | pytest.skip("Skipping test_CSDReader as csd-python-api failed to import.") |
||
13 | |||
14 | references = reference_data["CSD_families"] |
||
15 | read_in = amd.CSDReader( |
||
16 | refcode_families, show_warnings=False, refcode_families=True |
||
17 | ).read() |
||
18 | |||
19 | if (len(references) != len(read_in)) or len(read_in) == 0: |
||
20 | pytest.fail( |
||
21 | f"There are {len(references)} references, but {len(read_in)} " |
||
22 | "structures were read." |
||
23 | ) |
||
24 | |||
25 | for s, s_ in zip(read_in, references): |
||
26 | if not s._equal_cell_and_motif(s_["PeriodicSet"]): |
||
27 | s1 = str(s) |
||
28 | s2 = str(s_["PeriodicSet"]) |
||
29 | pytest.fail( |
||
30 | f"Structure {s.name} is different from reference; " |
||
31 | f"Reference: {s2}, read with CSDReader: {s1}." |
||
33 |