.gitignore
.pre-commit-config.yaml
CHANGELOG.md
CITATION.cff
CONTRIBUTING.md
LICENSE
README.md
codecov.yml
pyproject.toml
readthedocs.yml
setup.cfg
.github/PULL_REQUEST_TEMPLATE.md
.github/codeql.yml
.github/ISSUE_TEMPLATE/bug_report.md
.github/ISSUE_TEMPLATE/feature_request.md
.github/workflows/CI.yaml
.github/workflows/Compatibility.yaml
.github/workflows/Lint.yml
.github/workflows/QCSchema.yml_wip
.github/workflows/codeql.yml
.github/workflows/release.yml
devtools/scripts/build_physical_constants_2014.py
devtools/scripts/build_physical_constants_2018.py
devtools/scripts/create_conda_env.py
docs/MIGRATION.md
docs/api.rst
docs/changelog.rst
docs/conf.py
docs/covalent_radii.rst
docs/index.rst
docs/install.rst
docs/model_common.rst
docs/model_molecule.rst
docs/model_opt.rst
docs/model_result.rst
docs/model_td.rst
docs/models.rst
docs/periodic_table.rst
docs/physconst.rst
docs/qcschema_cheatsheet_20May2026.pdf
docs/qcschema_cheatsheet_20May2026.png
docs/vanderwaals_radii.rst
docs/_extra/versions.json
docs/_static/version-switcher.js
docs/_templates/layout.html
qcelemental/__init__.py
qcelemental/conftest.py
qcelemental/covalent_radii.py
qcelemental/datum.py
qcelemental/exceptions.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/requires.txt
qcelemental.egg-info/scm_file_list.json
qcelemental.egg-info/scm_version.json
qcelemental.egg-info/top_level.txt
qcelemental/checkup_data/README.md
qcelemental/checkup_data/__init__.py
qcelemental/checkup_data/cfour_primary_masses.py
qcelemental/checkup_data/periodictable.py
qcelemental/checkup_data/physconst.py
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/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/models/_v1v2/__init__.py
qcelemental/models/_v1v2/atomic.py
qcelemental/models/_v1v2/basemodels.py
qcelemental/models/_v1v2/basis_set.py
qcelemental/models/_v1v2/failed_operation.py
qcelemental/models/_v1v2/molecule.py
qcelemental/models/_v1v2/optimization.py
qcelemental/models/v1/__init__.py
qcelemental/models/v1/align.py
qcelemental/models/v1/basemodels.py
qcelemental/models/v1/basis.py
qcelemental/models/v1/common_models.py
qcelemental/models/v1/molecule.py
qcelemental/models/v1/procedures.py
qcelemental/models/v1/results.py
qcelemental/models/v1/types.py
qcelemental/models/v2/__init__.py
qcelemental/models/v2/align.py
qcelemental/models/v2/atomic.py
qcelemental/models/v2/basemodels.py
qcelemental/models/v2/basis_set.py
qcelemental/models/v2/common_models.py
qcelemental/models/v2/failed_operation.py
qcelemental/models/v2/molecule.py
qcelemental/models/v2/optimization.py
qcelemental/models/v2/torsion_drive.py
qcelemental/models/v2/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/mae.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/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_gph_uno_bipartite.py
qcelemental/tests/test_importing.py
qcelemental/tests/test_model_general.py
qcelemental/tests/test_model_results.py
qcelemental/tests/test_model_v1_incompat.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_mae.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_molutil.py
qcelemental/tests/test_periodictable.py
qcelemental/tests/test_scipy_hungarian.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/AtomicProperties/dummy
qcelemental/tests/qcschema_instances/AtomicResult/dummy
qcelemental/tests/qcschema_instances/AtomicResultProperties/dummy
qcelemental/tests/qcschema_instances/BasisSet/dummy
qcelemental/tests/qcschema_instances/Molecule/dummy
qcelemental/tests/qcschema_instances/Provenance/dummy
qcelemental/util/__init__.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
raw_data/nist_data/README.md
raw_data/nist_data/build_periodic_table.py
raw_data/nist_data/build_physical_constants.py
raw_data/nist_data/codata-2014.txt
raw_data/nist_data/codata-2018.txt
raw_data/nist_data/srd121_nist-codata-fundamental-physical-constants-2014-metadata.json
raw_data/nist_data/srd121_nist-codata-fundamental-physical-constants-2014.json
raw_data/nist_data/srd144_Atomic_Weights_and_Isotopic_Compositions_for_All_Elements.json
scripts/build_docs.sh
scripts/format.sh
scripts/test.sh