CITATION.cff
CODE_OF_CONDUCT.md
CONTRIBUTING.md
CONTRIBUTORS.md
LICENSE
MAINTAINERS.md
MANIFEST.in
README.md
ROADMAP.md
SECURITY.md
THIRD_PARTY_NOTICES.md
pyproject.toml
docs/assets/data/asset-provenance.yml
examples/PROVENANCE.md
src/openwfn/__init__.py
src/openwfn/api.py
src/openwfn/app.py
src/openwfn/assistant.py
src/openwfn/assistant_connections.py
src/openwfn/assistant_conversation.py
src/openwfn/assistant_display.py
src/openwfn/assistant_help.py
src/openwfn/assistant_intents.py
src/openwfn/assistant_model.py
src/openwfn/assistant_requests.py
src/openwfn/assistant_terminal.py
src/openwfn/basis.py
src/openwfn/batch.py
src/openwfn/branding.py
src/openwfn/capabilities.py
src/openwfn/cli.py
src/openwfn/commands.py
src/openwfn/compat.py
src/openwfn/constants.py
src/openwfn/data.py
src/openwfn/density.py
src/openwfn/errors.py
src/openwfn/examples.py
src/openwfn/excited_states.py
src/openwfn/export.py
src/openwfn/fchk.py
src/openwfn/formats.py
src/openwfn/geometry.py
src/openwfn/graph.py
src/openwfn/grid.py
src/openwfn/guided.py
src/openwfn/guided_exports.py
src/openwfn/guided_methods.py
src/openwfn/ingest.py
src/openwfn/inspection.py
src/openwfn/interactive.py
src/openwfn/mcp_server.py
src/openwfn/mo.py
src/openwfn/model.py
src/openwfn/nci_services.py
src/openwfn/orbital_services.py
src/openwfn/output_properties.py
src/openwfn/palette.py
src/openwfn/presentation.py
src/openwfn/reporting.py
src/openwfn/resource_budget.py
src/openwfn/results.py
src/openwfn/scientific.py
src/openwfn/services.py
src/openwfn/spectral_services.py
src/openwfn/spectrum_math.py
src/openwfn/terminal_ui.py
src/openwfn/tool_policy.py
src/openwfn/utils.py
src/openwfn/vibrational.py
src/openwfn/vibrational_services.py
src/openwfn/workspace_display.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/adapters/__init__.py
src/openwfn/adapters/iodata.py
src/openwfn/analysis/__init__.py
src/openwfn/analysis/atom_quadrature.py
src/openwfn/analysis/basis.py
src/openwfn/analysis/bondorder.py
src/openwfn/analysis/composition.py
src/openwfn/analysis/density.py
src/openwfn/analysis/electrostatics.py
src/openwfn/analysis/excited_states.py
src/openwfn/analysis/gaussian_coulomb.py
src/openwfn/analysis/geometry.py
src/openwfn/analysis/grids.py
src/openwfn/analysis/hirshfeld.py
src/openwfn/analysis/hirshfeld_reference.py
src/openwfn/analysis/limits.py
src/openwfn/analysis/localization.py
src/openwfn/analysis/nci.py
src/openwfn/analysis/nto.py
src/openwfn/analysis/orbitals.py
src/openwfn/analysis/population.py
src/openwfn/analysis/qtaim.py
src/openwfn/analysis/realspace.py
src/openwfn/analysis/registry.py
src/openwfn/analysis/spectra.py
src/openwfn/analysis/structure_summary.py
src/openwfn/analysis/topology.py
src/openwfn/analysis/vibrations.py
src/openwfn/assets/3Dmol-min.js
src/openwfn/assets/3Dmol-min.js.LICENSE.txt
src/openwfn/example_data/README.md
src/openwfn/example_data/__init__.py
src/openwfn/example_data/water.fchk
src/openwfn/example_data/everyday-qc/README.md
src/openwfn/example_data/everyday-qc/ammonia.molden
src/openwfn/example_data/everyday-qc/ammonium_cation.molden
src/openwfn/example_data/everyday-qc/benzene.molden
src/openwfn/example_data/everyday-qc/carbon_dioxide.molden
src/openwfn/example_data/everyday-qc/ethanol.molden
src/openwfn/example_data/everyday-qc/manifest.json
src/openwfn/example_data/everyday-qc/methane.molden
src/openwfn/example_data/everyday-qc/oh_diffuse_uhf.molden
src/openwfn/example_data/everyday-qc/oxygen_triplet.molden
src/openwfn/example_data/everyday-qc/water.molden
src/openwfn/example_data/everyday-qc/water_cartesian.molden
src/openwfn/example_data/everyday-qc/water_dimer.molden
src/openwfn/exporters/__init__.py
src/openwfn/exporters/cube.py
src/openwfn/exporters/images.py
src/openwfn/exporters/spectra.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/excited/__init__.py
src/openwfn/parsers/excited/attach.py
src/openwfn/parsers/excited/conventions.py
src/openwfn/parsers/excited/gaussian.py
src/openwfn/parsers/excited/orca.py
src/openwfn/parsers/excited/qchem.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/reference_data/hirshfeld/v1/C.npz
src/openwfn/reference_data/hirshfeld/v1/H.npz
src/openwfn/reference_data/hirshfeld/v1/N.npz
src/openwfn/reference_data/hirshfeld/v1/O.npz
src/openwfn/reference_data/hirshfeld/v1/manifest.json
src/openwfn/validation/__init__.py
src/openwfn/validation/convergence.py
src/openwfn/workbench/__init__.py
src/openwfn/workbench/export.py
src/openwfn/workbench/payload.py
tests/test_assistant.py
tests/test_assistant_connections.py
tests/test_assistant_conversation.py
tests/test_assistant_display.py
tests/test_assistant_help.py
tests/test_assistant_intents.py
tests/test_assistant_model.py
tests/test_assistant_pending.py
tests/test_assistant_plan_consistency.py
tests/test_assistant_source_status.py
tests/test_assistant_streaming.py
tests/test_atom_quadrature.py
tests/test_batch_benchmark.py
tests/test_bonds.py
tests/test_branding.py
tests/test_ci_config.py
tests/test_ci_offline_smoke.py
tests/test_cli.py
tests/test_constants.py
tests/test_density_memory_benchmark.py
tests/test_distribution.py
tests/test_example_provenance.py
tests/test_export.py
tests/test_fchk.py
tests/test_geometry.py
tests/test_geometry_robustness.py
tests/test_hirshfeld.py
tests/test_hirshfeld_interfaces.py
tests/test_hirshfeld_mcp.py
tests/test_hirshfeld_reference.py
tests/test_interactive.py
tests/test_mcp_server.py
tests/test_missing_data_display.py
tests/test_output_properties.py
tests/test_release_081_contract.py
tests/test_release_092_contract.py
tests/test_release_docs_consistency.py
tests/test_release_hardening_contract.py
tests/test_release_metadata.py
tests/test_repository_preflight.py
tests/test_resource_benchmark_paths.py
tests/test_scientific_interface_parity.py
tests/test_third_party_attribution.py
tests/test_workbench_javascript.py
tests/test_workspace_display.py
tests/test_xyz.py