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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 7 -
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docs\example_scripts\write_gaussian_com_template.py
 1 -
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.pre-commit-config.yaml
 6 -
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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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iodata\test\test_utils.py
3 2 -
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iodata\test\test_orbitals.py
90 6 -
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.github\workflows\release.yaml
 3 -
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iodata\test\test_overlap.py
33 15 -
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iodata\utils.py
34 29 -
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iodata\test\test_qchemlog.py
 8 -
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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 -
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iodata\overlap.py
40 20 1
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iodata\formats\cp2klog.py
64 12 1
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iodata\test\test_json_qcschema.py
 1 1