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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
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.
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
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