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docs\example_scripts\write_gaussian_com_custom.py
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docs\example_scripts\convert_fchk_xyz_traj_mod1.py
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.pre-commit-config.yaml
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docs\example_scripts\test_scripts.py
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docs\example_scripts\data_representation.py
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docs\example_scripts\convert_fchk_molden.py
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docs\example_scripts\write_gaussian_com_file.py
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.github\workflows\pytest.yaml
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docs\example_scripts\convert_fchk_xyz_traj_mod2.py
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.readthedocs.yml
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docs\example_scripts\load_water_foo.py
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docs\example_scripts\load_trajectory.py
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docs\conf.py
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docs\example_scripts\write_gaussian_com.py
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.github\workflows\sphinx.yaml
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docs\example_scripts\convert_fchk_xyz_traj.py
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.codecov.yml
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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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