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iodata
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A
iodata\formats\orcalog.py
15 7 -
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iodata\formats\locpot.py
1 7 -
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.github\workflows\pytest.yaml
 4 -
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iodata\formats\poscar.py
8 8 -
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iodata\formats\mwfn.py
41 10 -
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docs\example_scripts\convert_fchk_xyz_traj_mod2.py
2 1 -
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docs\example_scripts\data_representation.py
 1 -
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iodata\__init__.py
 6 -
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iodata\formats\sdf.py
18 8 -
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docs\requirements.txt
 3 -
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.readthedocs.yml
 5 -
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iodata\__main__.py
4 8 -
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docs\example_scripts\load_trajectory.py
 1 -
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iodata\formats\xyz.py
21 10 -
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iodata\api.py
52 23 -
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iodata\inputs\__init__.py
 1 -
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iodata\inputs\common.py
5 6 -
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iodata\attrutils.py
2 6 -
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.codecov.yml
 2 -
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.github\workflows\release.yaml
 3 -