LICENSE
README.md
pyproject.toml
src/openwfn/__init__.py
src/openwfn/api.py
src/openwfn/app.py
src/openwfn/basis.py
src/openwfn/batch.py
src/openwfn/cli.py
src/openwfn/commands.py
src/openwfn/compat.py
src/openwfn/constants.py
src/openwfn/density.py
src/openwfn/errors.py
src/openwfn/export.py
src/openwfn/fchk.py
src/openwfn/geometry.py
src/openwfn/graph.py
src/openwfn/grid.py
src/openwfn/interactive.py
src/openwfn/mo.py
src/openwfn/model.py
src/openwfn/palette.py
src/openwfn/presentation.py
src/openwfn/reporting.py
src/openwfn/results.py
src/openwfn/services.py
src/openwfn/utils.py
src/openwfn/xyz.py
src/openwfn.egg-info/PKG-INFO
src/openwfn.egg-info/SOURCES.txt
src/openwfn.egg-info/dependency_links.txt
src/openwfn.egg-info/entry_points.txt
src/openwfn.egg-info/requires.txt
src/openwfn.egg-info/top_level.txt
src/openwfn/analysis/__init__.py
src/openwfn/analysis/basis.py
src/openwfn/analysis/density.py
src/openwfn/analysis/electrostatics.py
src/openwfn/analysis/geometry.py
src/openwfn/analysis/grids.py
src/openwfn/analysis/orbitals.py
src/openwfn/analysis/population.py
src/openwfn/analysis/topology.py
src/openwfn/assets/3Dmol-min.js
src/openwfn/exporters/__init__.py
src/openwfn/exporters/cube.py
src/openwfn/exporters/images.py
src/openwfn/exporters/structures.py
src/openwfn/exporters/tables.py
src/openwfn/parsers/__init__.py
src/openwfn/parsers/mol.py
src/openwfn/parsers/pdb.py
src/openwfn/parsers/registry.py
src/openwfn/parsers/sdf.py
src/openwfn/parsers/xyz.py
src/openwfn/parsers/gaussian/__init__.py
src/openwfn/parsers/gaussian/checkpoint.py
src/openwfn/parsers/gaussian/cube.py
src/openwfn/parsers/gaussian/fchk.py
src/openwfn/parsers/gaussian/output.py
src/openwfn/workbench/__init__.py
src/openwfn/workbench/export.py
src/openwfn/workbench/payload.py
tests/test_bonds.py
tests/test_ci_config.py
tests/test_cli.py
tests/test_constants.py
tests/test_distribution.py
tests/test_export.py
tests/test_fchk.py
tests/test_geometry.py
tests/test_geometry_robustness.py
tests/test_interactive.py
tests/test_release_metadata.py
tests/test_xyz.py