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Errors in test_cifwriter and test_benchmark: #2

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kousuke-nakano opened this issue Aug 12, 2022 · 0 comments · Fixed by #3
Closed

Errors in test_cifwriter and test_benchmark: #2

kousuke-nakano opened this issue Aug 12, 2022 · 0 comments · Fixed by #3
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@kousuke-nakano
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Hi Genki,

I have implemented "test_benchmark" in test_core.py. (for CI/CD in the near future). pushed to the "dev" branch.

I got the following errors by pytest -v.

======================================= short test summary info =======================================
FAILED tests/test_core.py::test_cifwriter - assert 17 == 16
FAILED tests/test_core.py::test_benchmark - RuntimeError: Couldn't find symmetry.
======================== 2 failed, 18 passed, 1 skipped, 31 warnings in 24.44s ========================

The former one should be related to the recent improvement of the Ewald sum. would you check it?
The latter one, which I did not encounter in the previous benchmark test, seems to be related to pymatgen implementation. sga.get_symmetry_operations() failed for filename=SG5/SG5_cod_database_code_7202040_partial.cif

    # Read.
    self._structure = structure.copy()

    sga = PatchedSpacegroupAnalyzer(
        self._structure,
        symprec=self._symprec,
        angle_tolerance=self._angle_tolerance,
    )
    try:
        self._symmops = sga.get_symmetry_operations()
    except TypeError as exc:
      raise RuntimeError("Couldn't find symmetry.") from exc

E RuntimeError: Couldn't find symmetry.

xxxxx/shry/lib/python3.10/site-packages/shry/core.py:495: RuntimeError

@kousuke-nakano kousuke-nakano linked a pull request Aug 31, 2022 that will close this issue
@kousuke-nakano kousuke-nakano added the bug Something isn't working label Aug 30, 2023
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