MANIFEST.in
README.md
caffeine.png
setup.py
qdk/__init__.py
qdk.egg-info/PKG-INFO
qdk.egg-info/SOURCES.txt
qdk.egg-info/dependency_links.txt
qdk.egg-info/requires.txt
qdk.egg-info/top_level.txt
qdk/chemistry/__init__.py
qdk/chemistry/broombridge.py
qdk/chemistry/molecule.py
qdk/chemistry/_xyz2mol/__init__.py
qdk/chemistry/_xyz2mol/ac.py
qdk/chemistry/_xyz2mol/bo.py
qdk/chemistry/_xyz2mol/util.py
qdk/chemistry/_xyz2mol/xyz2mol.py
qdk/chemistry/_xyz2mol/tests/test_xyz2mol.py
qdk/chemistry/geometry/__init__.py
qdk/chemistry/geometry/geometry.py
qdk/chemistry/geometry/rdkit_convert.py
qdk/chemistry/geometry/xyz.py
qdk/chemistry/solvers/nwchem.py
qdk/chemistry/solvers/openmolcas.py
qdk/chemistry/solvers/psi4.py
qdk/chemistry/solvers/util.py
qdk/chemistry/tests/conftest.py
qdk/chemistry/tests/test_geometry.py
qdk/chemistry/tests/test_molecule.py
qdk/chemistry/tests/test_nwchem.py
qdk/chemistry/tests/test_openmolcas.py
qdk/chemistry/tests/test_psi4.py
qdk/chemistry/widgets/__init__.py
qdk/chemistry/widgets/jsme_widget.py
qdk/chemistry/widgets/jsmol_widget.py