MANIFEST.in
README.md
setup.cfg
setup.py
versioneer.py
geometric/PDB.py
geometric/__init__.py
geometric/_version.py
geometric/engine.py
geometric/internal.py
geometric/molecule.py
geometric/nifty.py
geometric/optimize.py
geometric/rotate.py
geometric/run_json.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/data/ala.pdb
geometric/data/ala_a99sb_min.pdb
geometric/data/ala_constraints.txt
geometric/data/alaglu.gro
geometric/data/h2o2_h2o.pdb
geometric/data/water3.pdb
geometric/data/water6.pdb
geometric/tests/__init__.py
geometric/tests/addons.py
geometric/tests/test_batch_opt.py
geometric/tests/test_customengine.py
geometric/tests/test_diff.py
geometric/tests/test_hessian.py
geometric/tests/test_molecule.py
geometric/tests/test_openmm.py
geometric/tests/test_qcengine.py
geometric/tests/test_rotate.py
geometric/tests/test_run_json.py