fix str in atoms.arrays
#142
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BenchmarkWrite: Varying number of imagesWrite: Varying number of atomsRead: Varying number of imagesRead: Varying number of atoms |
…/github.com/zincware/znh5md into 137-issue-with-rdkit2asepack-pdb-structures
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PythonFZ
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Sep 18, 2024
znh5md/utils.py
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| result = np.full((len(arrays), max_n_particles), "", dtype=NUMPY_STRING_DTYPE) | ||
| for i, x in enumerate(arrays): |
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define a fill value externally somewhere in the config
PythonFZ
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Sep 18, 2024
tests/test_string_arrays.py
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| for a, b in zip(io, water_with_residuenames): | ||
| for key in b.arrays: | ||
| npt.assert_array_equal(a.arrays[key], b.arrays[key]) | ||
| # test json per atom? |
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this needs testing with variable length data.
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