LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
setup.py
versioneer.py
qcelemental/__init__.py
qcelemental/_version.py
qcelemental/conftest.py
qcelemental/covalent_radii.py
qcelemental/datum.py
qcelemental/exceptions.py
qcelemental/extras.py
qcelemental/periodic_table.py
qcelemental/testing.py
qcelemental/vanderwaals_radii.py
qcelemental.egg-info/PKG-INFO
qcelemental.egg-info/SOURCES.txt
qcelemental.egg-info/dependency_links.txt
qcelemental.egg-info/not-zip-safe
qcelemental.egg-info/requires.txt
qcelemental.egg-info/top_level.txt
qcelemental/data/README.md
qcelemental/data/__init__.py
qcelemental/data/alvarez_2008_covalent_radii.py
qcelemental/data/mantina_2009_vanderwaals_radii.py
qcelemental/data/nist_2011_atomic_weights.py
qcelemental/data/nist_2014_codata.py
qcelemental/data/nist_2018_codata.py
qcelemental/info/__init__.py
qcelemental/info/cpu_info.py
qcelemental/info/dft_info.py
qcelemental/info/data/__init__.py
qcelemental/info/data/cpu_data_blob.py
qcelemental/info/data/dft_data_blob.py
qcelemental/models/__init__.py
qcelemental/models/align.py
qcelemental/models/basemodels.py
qcelemental/models/basis.py
qcelemental/models/common_models.py
qcelemental/models/molecule.py
qcelemental/models/procedures.py
qcelemental/models/results.py
qcelemental/models/types.py
qcelemental/molparse/__init__.py
qcelemental/molparse/chgmult.py
qcelemental/molparse/from_arrays.py
qcelemental/molparse/from_schema.py
qcelemental/molparse/from_string.py
qcelemental/molparse/nucleus.py
qcelemental/molparse/pubchem.py
qcelemental/molparse/regex.py
qcelemental/molparse/to_schema.py
qcelemental/molparse/to_string.py
qcelemental/molutil/__init__.py
qcelemental/molutil/align.py
qcelemental/molutil/connectivity.py
qcelemental/molutil/molecular_formula.py
qcelemental/molutil/test_molutil.py
qcelemental/physical_constants/__init__.py
qcelemental/physical_constants/context.py
qcelemental/physical_constants/ureg.py
qcelemental/tests/__init__.py
qcelemental/tests/addons.py
qcelemental/tests/test_constants.py
qcelemental/tests/test_covalentradii.py
qcelemental/tests/test_datum.py
qcelemental/tests/test_importing.py
qcelemental/tests/test_info.py
qcelemental/tests/test_model_general.py
qcelemental/tests/test_model_results.py
qcelemental/tests/test_molecule.py
qcelemental/tests/test_molparse_align_chiral.py
qcelemental/tests/test_molparse_from_schema.py
qcelemental/tests/test_molparse_from_string.py
qcelemental/tests/test_molparse_parse_nucleus_label.py
qcelemental/tests/test_molparse_pubchem.py
qcelemental/tests/test_molparse_reconcile_nucleus.py
qcelemental/tests/test_molparse_to_schema.py
qcelemental/tests/test_molparse_to_string.py
qcelemental/tests/test_molparse_validate_and_fill_chgmult.py
qcelemental/tests/test_periodictable.py
qcelemental/tests/test_testing.py
qcelemental/tests/test_units.py
qcelemental/tests/test_utils.py
qcelemental/tests/test_vanderwaalsradii.py
qcelemental/tests/test_zqcschema.py
qcelemental/tests/namespacemodule/dummy
qcelemental/tests/qcschema_instances/README.md
qcelemental/tests/qcschema_instances/AtomicInput/dummy
qcelemental/tests/qcschema_instances/AtomicInput/test_repr_result.json
qcelemental/tests/qcschema_instances/AtomicResult/dummy
qcelemental/tests/qcschema_instances/AtomicResult/test_error_correction_protocol[False-defined1-False-defined_result1].json
qcelemental/tests/qcschema_instances/AtomicResult/test_error_correction_protocol[None-None-True-None].json
qcelemental/tests/qcschema_instances/AtomicResult/test_native_protocols[None-provided1-expected1].json
qcelemental/tests/qcschema_instances/AtomicResult/test_native_protocols[all-provided3-expected3].json
qcelemental/tests/qcschema_instances/AtomicResult/test_native_protocols[all-provided4-expected4].json
qcelemental/tests/qcschema_instances/AtomicResult/test_native_protocols[input-provided2-expected2].json
qcelemental/tests/qcschema_instances/AtomicResult/test_native_protocols[input-provided5-expected5].json
qcelemental/tests/qcschema_instances/AtomicResult/test_native_protocols[none-provided0-expected0].json
qcelemental/tests/qcschema_instances/AtomicResult/test_result_build.json
qcelemental/tests/qcschema_instances/AtomicResult/test_result_build_stdout.json
qcelemental/tests/qcschema_instances/AtomicResult/test_result_build_stdout_delete.json
qcelemental/tests/qcschema_instances/AtomicResult/test_result_build_wavefunction_delete.json
qcelemental/tests/qcschema_instances/AtomicResult/test_wavefunction_build.json
qcelemental/tests/qcschema_instances/AtomicResult/test_wavefunction_protocols[None-True-provided1-expected1].json
qcelemental/tests/qcschema_instances/AtomicResult/test_wavefunction_protocols[all-False-provided2-expected2].json
qcelemental/tests/qcschema_instances/AtomicResult/test_wavefunction_protocols[all-True-provided3-expected3].json
qcelemental/tests/qcschema_instances/AtomicResult/test_wavefunction_protocols[none-True-provided0-expected0].json
qcelemental/tests/qcschema_instances/AtomicResult/test_wavefunction_protocols[orbitals_and_eigenvalues-False-provided4-expected4].json
qcelemental/tests/qcschema_instances/AtomicResult/test_wavefunction_protocols[orbitals_and_eigenvalues-True-provided5-expected5].json
qcelemental/tests/qcschema_instances/AtomicResult/test_wavefunction_protocols[return_results-True-provided6-expected6].json
qcelemental/tests/qcschema_instances/AtomicResultProperties/dummy
qcelemental/tests/qcschema_instances/AtomicResultProperties/test_result_derivatives_array.json
qcelemental/tests/qcschema_instances/AtomicResultProperties/test_result_properties_array.json
qcelemental/tests/qcschema_instances/AtomicResultProperties/test_result_properties_default_skip.json
qcelemental/tests/qcschema_instances/BasisSet/dummy
qcelemental/tests/qcschema_instances/BasisSet/test_basis_set_build.json
qcelemental/tests/qcschema_instances/Molecule/dummy
qcelemental/tests/qcschema_instances/Molecule/test_1_14a.json
qcelemental/tests/qcschema_instances/Molecule/test_1_15a.json
qcelemental/tests/qcschema_instances/Molecule/test_2_14b.json
qcelemental/tests/qcschema_instances/Molecule/test_2_15b.json
qcelemental/tests/qcschema_instances/Molecule/test_failed_operation.json
qcelemental/tests/qcschema_instances/Molecule/test_from_schema_2_14e.json
qcelemental/tests/qcschema_instances/Molecule/test_froto_1_16a.json
qcelemental/tests/qcschema_instances/Molecule/test_froto_2_16a.json
qcelemental/tests/qcschema_instances/Molecule/test_hessian_align.json
qcelemental/tests/qcschema_instances/Molecule/test_molecule_to_string[subject1-kwargs0-ans1_ngslviewsdf].json
qcelemental/tests/qcschema_instances/Molecule/test_molecule_to_string[subject1_nocon-kwargs1-ans1_ngslviewsdf].json
qcelemental/tests/qcschema_instances/Molecule/test_molecule_to_string[subject2-kwargs2-ans2_ngslviewsdf].json
qcelemental/tests/qcschema_instances/Molecule/test_relative_geoms_align_fixed.json
qcelemental/tests/qcschema_instances/Molecule/test_relative_geoms_align_free.json
qcelemental/tests/qcschema_instances/Molecule/test_tofro_16b[1].json
qcelemental/tests/qcschema_instances/Molecule/test_tofro_16b[2].json
qcelemental/tests/qcschema_instances/Provenance/dummy
qcelemental/tests/qcschema_instances/Provenance/test_repr_provenance.json
qcelemental/util/__init__.py
qcelemental/util/autodocs.py
qcelemental/util/gph_uno_bipartite.py
qcelemental/util/importing.py
qcelemental/util/internal.py
qcelemental/util/itertools.py
qcelemental/util/misc.py
qcelemental/util/np_blockwise.py
qcelemental/util/np_rand3drot.py
qcelemental/util/scipy_hungarian.py
qcelemental/util/serialization.py
qcelemental/util/test_gph_uno_bipartite.py
qcelemental/util/test_scipy_hungarian.py