LICENSE
README.md
pyproject.toml
stjames/__init__.py
stjames/_deprecated_solvent_settings.py
stjames/atom.py
stjames/base.py
stjames/basis_set.py
stjames/calculation.py
stjames/compute_settings.py
stjames/constraint.py
stjames/correction.py
stjames/engine.py
stjames/message.py
stjames/method.py
stjames/mode.py
stjames/molecule.py
stjames/opt_settings.py
stjames/pdb.py
stjames/periodic_cell.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/types.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/atomium_stjames/__init__.py
stjames/atomium_stjames/data.py
stjames/atomium_stjames/mmcif.py
stjames/atomium_stjames/pdb.py
stjames/atomium_stjames/utilities.py
stjames/data/__init__.py
stjames/data/bragg_radii.json
stjames/data/elements.py
stjames/data/isotopes.json
stjames/data/nist_isotopes.json
stjames/data/read_nist_isotopes.py
stjames/data/symbol_element.json
stjames/optimization/__init__.py
stjames/optimization/freezing_string_method.py
stjames/workflows/__init__.py
stjames/workflows/admet.py
stjames/workflows/basic_calculation.py
stjames/workflows/bde.py
stjames/workflows/conformer.py
stjames/workflows/conformer_search.py
stjames/workflows/descriptors.py
stjames/workflows/docking.py
stjames/workflows/double_ended_ts_search.py
stjames/workflows/electronic_properties.py
stjames/workflows/fukui.py
stjames/workflows/hydrogen_bond_basicity.py
stjames/workflows/ion_mobility.py
stjames/workflows/irc.py
stjames/workflows/macropka.py
stjames/workflows/molecular_dynamics.py
stjames/workflows/multistage_opt.py
stjames/workflows/nmr.py
stjames/workflows/pka.py
stjames/workflows/pose_analysis_md.py
stjames/workflows/protein_cofolding.py
stjames/workflows/redox_potential.py
stjames/workflows/scan.py
stjames/workflows/solubility.py
stjames/workflows/spin_states.py
stjames/workflows/strain.py
stjames/workflows/tautomer.py
stjames/workflows/workflow.py
tests/test_constraints.py
tests/test_from_extxyz.py
tests/test_molecule.py
tests/test_pdb.py
tests/test_rounding.py
tests/test_settings.py