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iodata
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iodata\formats\fcidump.py
27 8 -
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docs\example_scripts\convert_fchk_xyz_traj.py
 1 -
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docs\example_scripts\write_gaussian_com_lot.py
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docs\example_scripts\write_gaussian_com_template.py
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.github\workflows\pytest.yaml
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.pre-commit-config.yaml
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docs\example_scripts\convert_fchk_xyz_traj_mod1.py
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docs\gen_formats.py
15 1 -
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iodata\convert.py
41 2 -
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docs\example_scripts\load_water_foo.py
 2 -
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iodata\formats\charmm.py
9 8 -
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docs\conf.py
7 4 -
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docs\example_scripts\write_gaussian_com.py
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.github\workflows\sphinx.yaml
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docs\example_scripts\convert_fchk_xyz_traj_mod2.py
2 1 -
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docs\gen_inputs.py
9 2 -
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docs\requirements.txt
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.readthedocs.yml
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docs\example_scripts\data_representation.py
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iodata\__init__.py
 6 -