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A
iodata\test\test_gaussianlog.py
4 8 -
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docs\example_scripts\convert_fchk_xyz_traj.py
 1 -
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iodata\test\test_inputs.py
 10 -
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iodata\formats\gromacs.py
10 7 -
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docs\example_scripts\write_gaussian_com_template.py
 1 -
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iodata\test\test_mol2.py
 8 -
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iodata\formats\locpot.py
1 7 -
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iodata\test\test_molekel.py
 20 -
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.github\workflows\pytest.yaml
 4 -
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iodata\test\test_orbitals.py
90 6 -
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iodata\inputs\orca.py
7 7 -
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iodata\test\test_overlap.py
33 15 -
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docs\gen_formats_tab.py
36 1 1
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iodata\formats\mwfn.py
41 10 -
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.codecov.yml
 2 -
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.github\workflows\release.yaml
 3 -
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docs\_static\css\table.css
 1 -
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docs\example_scripts\load_water.py
 1 -
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iodata\basis.py
13 24 -
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iodata\iodata.py
35 24 -