LICENSE
MANIFEST.in
README.md
setup.cfg
setup.py
versioneer.py
geometric/PDB.py
geometric/__init__.py
geometric/_version.py
geometric/ase_engine.py
geometric/engine.py
geometric/errors.py
geometric/ic_tools.py
geometric/info.py
geometric/internal.py
geometric/internal_dielsalder_working.py
geometric/molecule.py
geometric/nifty.py
geometric/normal_modes.py
geometric/optimize.py
geometric/params.py
geometric/prepare.py
geometric/rotate.py
geometric/run_json.py
geometric/step.py
geometric.egg-info/PKG-INFO
geometric.egg-info/SOURCES.txt
geometric.egg-info/dependency_links.txt
geometric.egg-info/entry_points.txt
geometric.egg-info/requires.txt
geometric.egg-info/top_level.txt
geometric.egg-info/zip-safe
geometric/config/__init__.py
geometric/config/log.ini
geometric/config/logConsole.ini
geometric/config/logJson.ini
geometric/data/adamantane.xyz
geometric/data/ala.pdb
geometric/data/ala_a99sb_min.pdb
geometric/data/ala_constraints.txt
geometric/data/alaglu.gro
geometric/data/assort.xyz
geometric/data/bicyclo222octane.xyz
geometric/data/bucky-argmin-indices.txt
geometric/data/bucky-energies.txt
geometric/data/c60.xyz
geometric/data/captan.pdb
geometric/data/captan.xml
geometric/data/cholesterol.xyz
geometric/data/coronene.xyz
geometric/data/cubane.xyz
geometric/data/ethanol.pdb
geometric/data/ethanol.xml
geometric/data/fenestradiene.xyz
geometric/data/h2o2_h2o.pdb
geometric/data/h2o2_h2o_system.xml
geometric/data/hcn_ts_optim.xyz
geometric/data/hcn_ts_optim_xtb.xyz
geometric/data/hcn_tsguess.xyz
geometric/data/hcn_tsguess_hessian.txt
geometric/data/linalg_torsion_constraints.txt
geometric/data/naphthax.xyz
geometric/data/neu5ac.pdb
geometric/data/parser_options.txt
geometric/data/porphin.xyz
geometric/data/propynimine-ts-optimized.xyz
geometric/data/propynimine-tsguess-hessian.txt
geometric/data/randn_1k.txt
geometric/data/reaction_000_deci.xyz
geometric/data/spc216.gro
geometric/data/tetrahedrane.xyz
geometric/data/triclinic.gro
geometric/data/vancomycin.pdb
geometric/data/water12.pdb
geometric/data/water12.xyz
geometric/data/water3.pdb
geometric/data/water5.xyz
geometric/data/water6.pdb
geometric/data/TrashBox/alatet.xyz
geometric/data/TrashBox/gal-glc-cons-test.txt
geometric/data/TrashBox/gal-glc-cons-test.xyz
geometric/data/TrashBox/reaction_003_deci.xyz
geometric/data/TrashBox/test.xyz
geometric/data/TrashBox/water12_frame042.xyz
geometric/data/TrashBox/hcn_hessian/hessian/hessian.txt
geometric/data/ethane_qmmm_terachem_openmm/write_system_state_xml/state.xml
geometric/data/ethane_qmmm_terachem_openmm/write_system_state_xml/system.xml
geometric/tests/__init__.py
geometric/tests/addons.py
geometric/tests/conftest.py
geometric/tests/test_ase_engine.py
geometric/tests/test_batch_opt.py
geometric/tests/test_customengine.py
geometric/tests/test_diff.py
geometric/tests/test_errors.py
geometric/tests/test_gaussian.py
geometric/tests/test_hessian.py
geometric/tests/test_internal.py
geometric/tests/test_minimize.py
geometric/tests/test_molecule.py
geometric/tests/test_nifty.py
geometric/tests/test_openmm.py
geometric/tests/test_params.py
geometric/tests/test_prepare.py
geometric/tests/test_qcengine.py
geometric/tests/test_rotate.py
geometric/tests/test_run_json.py
geometric/tests/test_terachem.py
geometric/tests/test_transition.py