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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
4 8 -
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docs\example_scripts\load_trajectory.py
 1 -
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iodata\convert.py
41 2 -
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iodata\attrutils.py
2 6 -
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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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iodata\formats\cp2klog.py
64 12 1
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docs\example_scripts\write_gaussian_com.py
 1 -
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iodata\formats\extxyz.py
30 8 -
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.github\workflows\pytest.yaml
 4 -
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iodata\formats\gamess.py
31 9 -
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docs\example_scripts\write_gaussian_com_file.py
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.github\workflows\release.yaml
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docs\_static\css\table.css
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docs\example_scripts\load_water.py
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iodata\basis.py
13 24 -