CHANGELOG.md
LICENSE.md
MANIFEST.in
README.rst
setup.py
docs/source/bugs_and_contributors.rst
docs/source/cartesian_coordinates.rst
docs/source/configuration.rst
docs/source/documentation.rst
docs/source/exceptions.rst
docs/source/index.rst
docs/source/installation.rst
docs/source/internal_coordinates.rst
docs/source/license.rst
docs/source/references.rst
docs/source/tutorial.rst
docs/source/src_AsymmetricUnitCartesian/chemcoord.AsymmetricUnitCartesian.rst
docs/source/src_AsymmetricUnitCartesian/src_AsymmetricUnitCartesian/chemcoord.AsymmetricUnitCartesian.get_cartesian.rst
docs/source/src_Cartesian/chemcoord.Cartesian.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.__init__.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian._divide_et_impera.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian._preserve_bonds.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.add_data.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.align.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.basistransform.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.change_numbering.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.check_absolute_refs.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.check_dihedral.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.columns.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.copy.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.correct_absolute_refs.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.correct_dihedral.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.cut_cuboid.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.cut_sphere.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.fragmentate.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.from_ase_atoms.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.from_pymatgen_molecule.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.get_angle_degrees.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.get_ase_atoms.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.get_asymmetric_unit.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.get_barycenter.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.get_bond_lengths.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.get_bonds.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.get_centroid.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.get_construction_table.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.get_coordination_sphere.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.get_dihedral_degrees.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.get_distance_to.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.get_electron_number.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.get_equivalent_atoms.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.get_fragment.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.get_grad_zmat.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.get_inertia.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.get_pointgroup.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.get_pymatgen_molecule.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.get_shortest_distance.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.get_total_mass.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.get_without.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.get_zmat.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.iloc.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.index.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.insert.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.loc.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.partition_chem_env.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.read_cjson.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.read_xyz.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.reindex_similar.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.replace.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.restrict_bond_dict.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.set_index.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.sort_index.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.sort_values.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.subs.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.symmetrize.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.to_cjson.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.to_latex.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.to_string.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.to_xyz.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.to_zmat.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.view.rst
docs/source/src_Cartesian/src_Cartesian/chemcoord.Cartesian.write_xyz.rst
docs/source/src_PointGroupOperations/chemcoord.PointGroupOperations.rst
docs/source/src_Zmat/chemcoord.Zmat.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.__init__.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.add_data.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.change_numbering.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.columns.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.copy.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.dtypes.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.get_cartesian.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.get_electron_number.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.get_grad_cartesian.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.get_total_mass.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.has_same_sumformula.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.iloc.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.index.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.insert.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.iupacify.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.loc.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.minimize_dihedrals.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.read_zmat.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.safe_iloc.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.safe_loc.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.shape.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.sort_index.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.sort_values.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.subs.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.to_latex.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.to_string.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.to_xyz.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.to_zmat.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.unsafe_iloc.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.unsafe_loc.rst
docs/source/src_Zmat/src_Zmat/chemcoord.Zmat.write.rst
docs/source/src_configuration/chemcoord.configuration.read_configuration_file.rst
docs/source/src_configuration/chemcoord.configuration.write_configuration_file.rst
docs/source/src_exceptions/chemcoord.exceptions.IllegalArgumentCombination.rst
docs/source/src_exceptions/chemcoord.exceptions.InvalidReference.rst
docs/source/src_exceptions/chemcoord.exceptions.PhysicalMeaning.rst
docs/source/src_exceptions/chemcoord.exceptions.UndefinedCoordinateSystem.rst
docs/source/src_xyz_functions/chemcoord.xyz_functions.allclose.rst
docs/source/src_xyz_functions/chemcoord.xyz_functions.apply_grad_zmat_tensor.rst
docs/source/src_xyz_functions/chemcoord.xyz_functions.concat.rst
docs/source/src_xyz_functions/chemcoord.xyz_functions.dot.rst
docs/source/src_xyz_functions/chemcoord.xyz_functions.isclose.rst
docs/source/src_xyz_functions/chemcoord.xyz_functions.read_molden.rst
docs/source/src_xyz_functions/chemcoord.xyz_functions.to_molden.rst
docs/source/src_xyz_functions/chemcoord.xyz_functions.view.rst
docs/source/src_xyz_functions/chemcoord.xyz_functions.write_molden.rst
docs/source/src_zmat_functions/chemcoord.zmat_functions.DummyManipulation.rst
docs/source/src_zmat_functions/chemcoord.zmat_functions.PureInternalMovement.rst
docs/source/src_zmat_functions/chemcoord.zmat_functions.TestOperators.rst
docs/source/src_zmat_functions/chemcoord.zmat_functions.apply_grad_cartesian_tensor.rst
src/chemcoord/__init__.py
src/chemcoord/configuration.py
src/chemcoord/constants.py
src/chemcoord/exceptions.py
src/chemcoord.egg-info/PKG-INFO
src/chemcoord.egg-info/SOURCES.txt
src/chemcoord.egg-info/dependency_links.txt
src/chemcoord.egg-info/requires.txt
src/chemcoord.egg-info/top_level.txt
src/chemcoord/_generic_classes/__init__.py
src/chemcoord/_generic_classes/generic_IO.py
src/chemcoord/_generic_classes/generic_core.py
src/chemcoord/cartesian_coordinates/__init__.py
src/chemcoord/cartesian_coordinates/_cart_transformation.py
src/chemcoord/cartesian_coordinates/_cartesian_class_core.py
src/chemcoord/cartesian_coordinates/_cartesian_class_get_zmat.py
src/chemcoord/cartesian_coordinates/_cartesian_class_io.py
src/chemcoord/cartesian_coordinates/_cartesian_class_pandas_wrapper.py
src/chemcoord/cartesian_coordinates/_cartesian_class_symmetry.py
src/chemcoord/cartesian_coordinates/_indexers.py
src/chemcoord/cartesian_coordinates/asymmetric_unit_cartesian_class.py
src/chemcoord/cartesian_coordinates/cartesian_class_main.py
src/chemcoord/cartesian_coordinates/point_group.py
src/chemcoord/cartesian_coordinates/xyz_functions.py
src/chemcoord/internal_coordinates/__init__.py
src/chemcoord/internal_coordinates/_indexers.py
src/chemcoord/internal_coordinates/_zmat_class_core.py
src/chemcoord/internal_coordinates/_zmat_class_io.py
src/chemcoord/internal_coordinates/_zmat_class_pandas_wrapper.py
src/chemcoord/internal_coordinates/_zmat_transformation.py
src/chemcoord/internal_coordinates/zmat_class_main.py
src/chemcoord/internal_coordinates/zmat_functions.py
src/chemcoord/utilities/__init__.py
src/chemcoord/utilities/_decorators.py
src/chemcoord/utilities/_print_versions.py
src/chemcoord/utilities/_temporary_deprecation_workarounds.py