LICENSE
README.md
pyproject.toml
orca_workbench/__init__.py
orca_workbench/__main__.py
orca_workbench.egg-info/PKG-INFO
orca_workbench.egg-info/SOURCES.txt
orca_workbench.egg-info/dependency_links.txt
orca_workbench.egg-info/entry_points.txt
orca_workbench.egg-info/requires.txt
orca_workbench.egg-info/top_level.txt
orca_workbench/core/__init__.py
orca_workbench/core/_obabel_worker.py
orca_workbench/core/config.py
orca_workbench/core/coords.py
orca_workbench/core/diagnostics.py
orca_workbench/core/discovery.py
orca_workbench/core/features.py
orca_workbench/core/headless.py
orca_workbench/core/hess.py
orca_workbench/core/inputs.py
orca_workbench/core/local_runner.py
orca_workbench/core/orca_parser.py
orca_workbench/core/project.py
orca_workbench/core/provenance.py
orca_workbench/core/reporting.py
orca_workbench/core/resolve.py
orca_workbench/core/slurm.py
orca_workbench/core/slurm_runtime.py
orca_workbench/core/spectra.py
orca_workbench/core/workflow.py
orca_workbench/core/zpva.py
orca_workbench/data/slurm_template.sh
orca_workbench/data/recipes/debug_freq_hf_sto3g.json
orca_workbench/data/recipes/debug_nmr_engrad_hf_sto3g.json
orca_workbench/data/recipes/debug_opt_hf_sto3g.json
orca_workbench/data/recipes/default_freq_b3lyp.json
orca_workbench/data/recipes/default_nmr_31p_tpss.json
orca_workbench/data/recipes/default_opt_b3lyp.json
orca_workbench/data/recipes/nmr_1h13c_tpss.json
orca_workbench/data/recipes/nmr_31p_dlpno_mp2.json
orca_workbench/data/recipes/opt_b3lyp_cpcm_water.json
orca_workbench/data/recipes/opt_r2scan3c.json
orca_workbench/data/recipes/opt_wb97xd4.json
orca_workbench/data/recipes/optfreq_b3lyp.json
orca_workbench/data/recipes/sp_b3lyp_cpcm_water.json
orca_workbench/data/recipes/sp_dlpno_ccsdt.json
orca_workbench/data/recipes/sp_dlpno_mp2.json
orca_workbench/data/recipes/sp_wb97mv.json
orca_workbench/data/recipes/ts_opt_b3lyp.json
orca_workbench/data/recipes/uvvis_tddft_camb3lyp.json
orca_workbench/data/recipes/zpva_nmr_engrad.json
orca_workbench/ui/__init__.py
orca_workbench/ui/app.py
orca_workbench/ui/benchmark_tab.py
orca_workbench/ui/calculations_tab.py
orca_workbench/ui/depict.py
orca_workbench/ui/extprog.py
orca_workbench/ui/modal.py
orca_workbench/ui/molecules_tab.py
orca_workbench/ui/plot_window.py
orca_workbench/ui/progress.py
orca_workbench/ui/recipes_tab.py
orca_workbench/ui/report_tab.py
orca_workbench/ui/shortcuts.py
orca_workbench/ui/spectra.py
orca_workbench/ui/tooltip.py
orca_workbench/ui/workflow_tab.py
tests/test_coords.py
tests/test_discovery.py
tests/test_headless.py
tests/test_hess.py
tests/test_inputs_dirs.py
tests/test_molecules_import.py
tests/test_project_migration.py
tests/test_provenance.py
tests/test_reporting.py
tests/test_resolve.py
tests/test_slurm_template.py
tests/test_workflow_filter.py
tests/test_workflow_topology.py
tests/test_workflow_zpva.py
tests/test_zpva.py