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docs\example_scripts\convert_fchk_xyz_traj_mod2.py
2 1 -
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docs\requirements.txt
 3 -
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.readthedocs.yml
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iodata\__main__.py
2 7 -
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docs\example_scripts\load_trajectory.py
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iodata\convert.py
22 4 -
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docs\example_scripts\load_water.py
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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
1 5 -
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docs\example_scripts\write_gaussian_com.py
 1 -
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.github\workflows\sphinx.yaml
 5 -
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iodata\formats\extxyz.py
26 9 -
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docs\example_scripts\write_gaussian_com_file.py
 1 -
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iodata\formats\gaussianlog.py
19 12 -
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iodata\formats\gaussianinput.py
7 6 -
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.codecov.yml
 2 -
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.github\workflows\release.yaml
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docs\_static\css\table.css
 1 -
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iodata\basis.py
8 22 -