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iodata
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Issues
A
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 8 -
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docs\example_scripts\write_gaussian_com_template.py
 1 -
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.pre-commit-config.yaml
 8 -
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iodata\test\test_mol2.py
1 9 -
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iodata\formats\locpot.py
1 7 -
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iodata\test\test_molekel.py
5 16 -
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tools\test_harmonics.py
5 1 -
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iodata\test\test_orbitals.py
90 6 -
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docs\gen_formats_tab.py
27 2 -
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iodata\test\test_overlap.py
33 15 -
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.github\workflows\release.yaml
 5 -
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iodata\test\test_xyz.py
7 8 -
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iodata\test\test_qchemlog.py
 8 -
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docs\_static\css\table.css
 1 -
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iodata\basis.py
8 22 -
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iodata\iodata.py
29 15 -
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iodata\overlap.py
27 20 1
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iodata\formats\cp2klog.py
52 13 1