.gitignore
LICENSE
README.md
TODO
pyproject.toml
requirements.txt
setup.cfg
test_rgmol.py
.github/workflows/publish.yml
.github/workflows/python-app.yml
rgmol/__init__.py
rgmol/dicts.py
rgmol/example_script.py
rgmol/examples.py
rgmol/extract_adf.py
rgmol/extract_cube.py
rgmol/extract_gaussian.py
rgmol/extract_molden.py
rgmol/extract_orca.py
rgmol/general_function.py
rgmol/molecular_calculations.py
rgmol/objects.py
rgmol/write.py
rgmol.egg-info/PKG-INFO
rgmol.egg-info/SOURCES.txt
rgmol.egg-info/dependency_links.txt
rgmol.egg-info/requires.txt
rgmol.egg-info/top_level.txt
rgmol/output_examples/ADF/chloromethane/chloromethane.out
rgmol/output_examples/ADF/chloromethane/chloromethane.run
rgmol/output_examples/ADF/chloromethane/chloromethaneopt.out
rgmol/output_examples/ADF/chloromethane/chloromethaneopt.run
rgmol/output_examples/ADF/methane/methane.out
rgmol/output_examples/ADF/methane/methane.run
rgmol/output_examples/ADF/methane/methaneopt.out
rgmol/output_examples/ADF/methane/methaneopt.run
rgmol/output_examples/Cube/H2CO.mo59a.cube
rgmol/output_examples/Cube/H2CO.mo8a.cube
rgmol/output_examples/Orca/CH3Cl/CH3Cl.inp
rgmol/output_examples/Orca/CH3Cl/CH3Cl.molden.input
rgmol/output_examples/Orca/CH3Cl/CH3Cl.out
rgmol/output_examples/Orca/CH3Cl/CH3Cl.xyz
rgmol/output_examples/Orca/chfclbr/chfclbr.inp
rgmol/output_examples/Orca/chfclbr/chfclbr.molden.input
rgmol/output_examples/Orca/chfclbr/chfclbr.out
rgmol/output_examples/Orca/chfclbr/chfclbr.xyz
rgmol/output_examples/Orca/formaldehyde/H2CO.inp
rgmol/output_examples/Orca/formaldehyde/H2CO.molden.input
rgmol/output_examples/Orca/formaldehyde/H2CO.out
rgmol/output_examples/Orca/formaldehyde/H2CO.xyz
rgmol/output_examples/Orca/formaldehyde_huge/H2CO.inp
rgmol/output_examples/Orca/formaldehyde_huge/H2CO.molden.input
rgmol/output_examples/Orca/formaldehyde_huge/H2CO.out
rgmol/output_examples/Orca/formaldehyde_huge/H2CO.xyz
rgmol/plot_pyvista/__init__.py
rgmol/plot_pyvista/_functions.py
rgmol/plot_pyvista/_group_molecules.py
rgmol/plot_pyvista/_molecules.py