LICENSE
README.md
pyproject.toml
stjames/__init__.py
stjames/_deprecated_solvent_settings.py
stjames/base.py
stjames/basis_set.py
stjames/calculation.py
stjames/constraint.py
stjames/correction.py
stjames/diis_settings.py
stjames/grid_settings.py
stjames/int_settings.py
stjames/message.py
stjames/method.py
stjames/mode.py
stjames/molecule.py
stjames/opt_settings.py
stjames/py.typed
stjames/scf_settings.py
stjames/settings.py
stjames/solvent.py
stjames/status.py
stjames/task.py
stjames/thermochem_settings.py
stjames.egg-info/PKG-INFO
stjames.egg-info/SOURCES.txt
stjames.egg-info/dependency_links.txt
stjames.egg-info/requires.txt
stjames.egg-info/top_level.txt
stjames/workflows/__init__.py
stjames/workflows/conformer.py
stjames/workflows/descriptors.py
stjames/workflows/fukui.py
stjames/workflows/pka.py
stjames/workflows/redox_potential.py
stjames/workflows/scan.py
stjames/workflows/tautomer.py
stjames/workflows/workflow.py