CHANGELOG.rst
CITATION.cff
LICENSE.txt
MANIFEST.in
README.md
pyproject.toml
src/chmpy/__init__.py
src/chmpy/surface.py
src/chmpy.egg-info/PKG-INFO
src/chmpy.egg-info/SOURCES.txt
src/chmpy.egg-info/dependency_links.txt
src/chmpy.egg-info/requires.txt
src/chmpy.egg-info/top_level.txt
src/chmpy/cmd/__init__.py
src/chmpy/cmd/convert.py
src/chmpy/core/__init__.py
src/chmpy/core/dimer.py
src/chmpy/core/eeq.py
src/chmpy/core/element.py
src/chmpy/core/molecule.py
src/chmpy/core/wolf.py
src/chmpy/crystal/__init__.py
src/chmpy/crystal/asymmetric_unit.py
src/chmpy/crystal/atomic_graph.py
src/chmpy/crystal/crystal.py
src/chmpy/crystal/crystal_state.py
src/chmpy/crystal/dimer_index.py
src/chmpy/crystal/eeq_pbc.py
src/chmpy/crystal/fingerprint.py
src/chmpy/crystal/force_field.py
src/chmpy/crystal/io.py
src/chmpy/crystal/neighbor_list.py
src/chmpy/crystal/orbit.py
src/chmpy/crystal/pair_graph.py
src/chmpy/crystal/point_group.py
src/chmpy/crystal/sgdata.json
src/chmpy/crystal/shape_descriptors.py
src/chmpy/crystal/site_symmetry.py
src/chmpy/crystal/space_group.py
src/chmpy/crystal/space_group_table.py
src/chmpy/crystal/subgroup.py
src/chmpy/crystal/surface.py
src/chmpy/crystal/symmetric_graph.py
src/chmpy/crystal/symmetry_finder.py
src/chmpy/crystal/symmetry_operation.py
src/chmpy/crystal/unit_cell.py
src/chmpy/crystal/wulff.py
src/chmpy/descriptors/__init__.py
src/chmpy/descriptors/symmetry_function_ani1.py
src/chmpy/exe/__init__.py
src/chmpy/exe/exe.py
src/chmpy/exe/gaussian.py
src/chmpy/exe/gulp.py
src/chmpy/exe/raspa.py
src/chmpy/exe/tonto.py
src/chmpy/exe/xtb.py
src/chmpy/ext/__init__.py
src/chmpy/ext/ase.py
src/chmpy/ext/charges.py
src/chmpy/ext/cosmo.py
src/chmpy/ext/crystal.py
src/chmpy/ext/cx.py
src/chmpy/ext/elastic_tensor.py
src/chmpy/ext/excitations.py
src/chmpy/ext/solvation_parameters.py
src/chmpy/ext/traj.py
src/chmpy/ext/vasp.py
src/chmpy/ff/__init__.py
src/chmpy/ff/lj_params.json
src/chmpy/ff/params.py
src/chmpy/fmt/__init__.py
src/chmpy/fmt/aims.py
src/chmpy/fmt/ascii.py
src/chmpy/fmt/ase.py
src/chmpy/fmt/cif.py
src/chmpy/fmt/crystal17.py
src/chmpy/fmt/cube.py
src/chmpy/fmt/fchk.py
src/chmpy/fmt/gaussian_log.py
src/chmpy/fmt/gen.py
src/chmpy/fmt/gmf.py
src/chmpy/fmt/grd.py
src/chmpy/fmt/gulp.py
src/chmpy/fmt/mol2.py
src/chmpy/fmt/nwchem.py
src/chmpy/fmt/pdb.py
src/chmpy/fmt/raspa.py
src/chmpy/fmt/sdf.py
src/chmpy/fmt/shelx.py
src/chmpy/fmt/smiles.py
src/chmpy/fmt/tmol.py
src/chmpy/fmt/vasp.py
src/chmpy/fmt/xtb.py
src/chmpy/fmt/xyz_file.py
src/chmpy/graph/__init__.py
src/chmpy/graph/adjacency.py
src/chmpy/graph/aromaticity.py
src/chmpy/graph/bond_orders.py
src/chmpy/graph/canonicalization.py
src/chmpy/graph/formal_charges.py
src/chmpy/graph/rings.py
src/chmpy/graph/smiles_writer.py
src/chmpy/graph/stereochemistry.py
src/chmpy/graph/substructure.py
src/chmpy/interpolate/__init__.py
src/chmpy/interpolate/_backends.py
src/chmpy/interpolate/_radii.py
src/chmpy/interpolate/density.py
src/chmpy/interpolate/lerp.py
src/chmpy/interpolate/thakkar_interp.npz
src/chmpy/ints/__init__.py
src/chmpy/ints/lebedev.py
src/chmpy/ints/lebedev_grids.npz
src/chmpy/ints/solvation.py
src/chmpy/mc/__init__.py
src/chmpy/mc/_mc.py
src/chmpy/mc/_mc_numpy.py
src/chmpy/mc/lookup_tables.py
src/chmpy/opt/__init__.py
src/chmpy/opt/gulp.py
src/chmpy/opt/xtb.py
src/chmpy/sampling/__init__.py
src/chmpy/sampling/_lds.py
src/chmpy/sampling/_sobol.py
src/chmpy/shape/__init__.py
src/chmpy/shape/_invariants.py
src/chmpy/shape/_sht.py
src/chmpy/shape/assoc_legendre.py
src/chmpy/shape/convex_hull.py
src/chmpy/shape/reconstruct.py
src/chmpy/shape/shape_descriptors.py
src/chmpy/shape/sht.py
src/chmpy/shape/spherical_harmonics.py
src/chmpy/templates/__init__.py
src/chmpy/templates/crystal17.jinja2
src/chmpy/templates/gaussian_scf.jinja2
src/chmpy/templates/gulp.jinja2
src/chmpy/templates/nwchem_input.jinja2
src/chmpy/templates/tmol.jinja2
src/chmpy/templates/tonto_pair_energy.jinja2
src/chmpy/tests/__init__.py
src/chmpy/tests/core/__init__.py
src/chmpy/tests/core/test_eeq.py
src/chmpy/tests/core/test_element.py
src/chmpy/tests/core/test_molecule.py
src/chmpy/tests/crystal/__init__.py
src/chmpy/tests/crystal/test_asymmetric_unit.py
src/chmpy/tests/crystal/test_atomic_graph.py
src/chmpy/tests/crystal/test_crystal.py
src/chmpy/tests/crystal/test_crystal_state.py
src/chmpy/tests/crystal/test_dimer_index.py
src/chmpy/tests/crystal/test_eeq_pbc.py
src/chmpy/tests/crystal/test_fingerprint.py
src/chmpy/tests/crystal/test_neighbor_list.py
src/chmpy/tests/crystal/test_orbit.py
src/chmpy/tests/crystal/test_pair_graph.py
src/chmpy/tests/crystal/test_site_symmetry.py
src/chmpy/tests/crystal/test_space_group.py
src/chmpy/tests/crystal/test_space_group_table.py
src/chmpy/tests/crystal/test_subgroup.py
src/chmpy/tests/crystal/test_symmetric_graph.py
src/chmpy/tests/crystal/test_symmetry_finder.py
src/chmpy/tests/crystal/test_unit_cell.py
src/chmpy/tests/crystal/test_wulff.py
src/chmpy/tests/exe/__init__.py
src/chmpy/tests/exe/test_raspa.py
src/chmpy/tests/ext/__init__.py
src/chmpy/tests/ext/test_eem.py
src/chmpy/tests/ext/test_elastic_tensor.py
src/chmpy/tests/ff/__init__.py
src/chmpy/tests/ff/test_params.py
src/chmpy/tests/fmt/__init__.py
src/chmpy/tests/fmt/test_aims.py
src/chmpy/tests/fmt/test_gen.py
src/chmpy/tests/fmt/test_pdb.py
src/chmpy/tests/fmt/test_raspa.py
src/chmpy/tests/fmt/test_smiles.py
src/chmpy/tests/graph/__init__.py
src/chmpy/tests/graph/test_adjacency.py
src/chmpy/tests/graph/test_aromaticity.py
src/chmpy/tests/graph/test_bond_orders.py
src/chmpy/tests/graph/test_canonicalization.py
src/chmpy/tests/graph/test_integration.py
src/chmpy/tests/graph/test_rings.py
src/chmpy/tests/graph/test_smiles_writer.py
src/chmpy/tests/graph/test_stereochemistry.py
src/chmpy/tests/graph/test_substructure.py
src/chmpy/tests/promolecule/__init__.py
src/chmpy/tests/promolecule/test_density.py
src/chmpy/tests/promolecule/test_surface.py
src/chmpy/tests/sampling/test_quasirandom.py
src/chmpy/tests/shape/__init__.py
src/chmpy/tests/shape/test_shape_descriptors.py
src/chmpy/tests/shape/test_sht.py
src/chmpy/tests/shape/test_spherical_harmonics.py
src/chmpy/tests/test_files/DB09563.sdf
src/chmpy/tests/test_files/HXACAN01.pdb
src/chmpy/tests/test_files/acetic_acid.cif
src/chmpy/tests/test_files/acetic_acid.res
src/chmpy/tests/test_files/example.gen
src/chmpy/tests/test_files/iceII.cif
src/chmpy/tests/test_files/r3c_example.cif
src/chmpy/tests/test_files/water.xyz
src/chmpy/util/__init__.py
src/chmpy/util/color.py
src/chmpy/util/dict.py
src/chmpy/util/exe.py
src/chmpy/util/mesh.py
src/chmpy/util/num.py
src/chmpy/util/path.py
src/chmpy/util/text.py
src/chmpy/util/unit.py
src/chmpy/util/util.py