python-qcelemental |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/python-qcelemental-0.26.0.tar.gz |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/python-qcelemental.spec |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0-SPECPARTS |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/README.md |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/sources |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0 |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/.pre-commit-config.yaml |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/CHANGELOG.md |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/codecov.yml |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/CONTRIBUTING.md |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/LICENSE |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/pyproject.toml |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/README.md |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/readthedocs.yml |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/setup.cfg |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/.github |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/.github/PULL_REQUEST_TEMPLATE.md |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/.github/ISSUE_TEMPLATE |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/.github/ISSUE_TEMPLATE/bug_report.md |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/.github/ISSUE_TEMPLATE/feature_request.md |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/.github/workflows |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/.github/workflows/CI.yaml |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/.github/workflows/Lint.yml |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/.github/workflows/QCSchema.yml_wip |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/devtools |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/devtools/scripts |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/devtools/scripts/build_physical_constants_2014.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/devtools/scripts/build_physical_constants_2018.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/devtools/scripts/create_conda_env.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/docs |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/docs/api.rst |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/docs/changelog.rst |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/docs/conf.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/docs/covalent_radii.rst |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/docs/index.rst |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/docs/install.rst |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/docs/model_common.rst |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/docs/model_molecule.rst |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/docs/model_result.rst |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/docs/models.rst |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/docs/periodic_table.rst |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/docs/physconst.rst |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/docs/vanderwaals_radii.rst |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/docs/_templates |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/docs/_templates/layout.html |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/__init__.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/conftest.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/covalent_radii.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/datum.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/exceptions.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/periodic_table.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/testing.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/vanderwaals_radii.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/checkup_data |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/checkup_data/__init__.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/checkup_data/cfour_primary_masses.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/checkup_data/periodictable.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/checkup_data/physconst.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/checkup_data/README.md |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/data |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/data/__init__.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/data/alvarez_2008_covalent_radii.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/data/mantina_2009_vanderwaals_radii.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/data/nist_2011_atomic_weights.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/data/nist_2014_codata.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/data/nist_2018_codata.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/data/README.md |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/info |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/info/__init__.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/info/cpu_info.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/info/dft_info.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/info/data |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/info/data/__init__.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/info/data/cpu_data_blob.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/info/data/dft_data_blob.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/models |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/models/__init__.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/models/align.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/models/basemodels.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/models/basis.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/models/common_models.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/models/molecule.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/models/procedures.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/models/results.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/models/types.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/molparse |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/molparse/__init__.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/molparse/chgmult.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/molparse/from_arrays.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/molparse/from_schema.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/molparse/from_string.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/molparse/nucleus.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/molparse/pubchem.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/molparse/regex.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/molparse/to_schema.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/molparse/to_string.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/molutil |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/molutil/__init__.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/molutil/align.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/molutil/connectivity.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/molutil/molecular_formula.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/molutil/test_molutil.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/physical_constants |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/physical_constants/__init__.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/physical_constants/context.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/physical_constants/ureg.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/__init__.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/addons.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_constants.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_covalentradii.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_datum.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_gph_uno_bipartite.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_importing.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_info.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_model_general.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_model_results.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_molecule.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_molparse_align_chiral.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_molparse_from_schema.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_molparse_from_string.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_molparse_parse_nucleus_label.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_molparse_pubchem.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_molparse_reconcile_nucleus.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_molparse_to_schema.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_molparse_to_string.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_molparse_validate_and_fill_chgmult.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_molutil.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_periodictable.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_scipy_hungarian.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_testing.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_units.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_utils.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_vanderwaalsradii.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/test_zqcschema.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/namespacemodule |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/namespacemodule/dummy |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/qcschema_instances |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/qcschema_instances/README.md |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/qcschema_instances/AtomicInput |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/qcschema_instances/AtomicInput/dummy |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/qcschema_instances/AtomicResult |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/qcschema_instances/AtomicResult/dummy |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/qcschema_instances/AtomicResultProperties |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/qcschema_instances/AtomicResultProperties/dummy |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/qcschema_instances/BasisSet |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/qcschema_instances/BasisSet/dummy |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/qcschema_instances/Molecule |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/qcschema_instances/Molecule/dummy |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/qcschema_instances/Provenance |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/tests/qcschema_instances/Provenance/dummy |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/util |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/util/__init__.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/util/autodocs.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/util/gph_uno_bipartite.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/util/importing.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/util/internal.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/util/itertools.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/util/misc.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/util/np_blockwise.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/util/np_rand3drot.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/util/scipy_hungarian.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/qcelemental/util/serialization.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/raw_data |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/raw_data/cpu_data |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/raw_data/cpu_data/AMD_data.json |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/raw_data/cpu_data/build_cpu_data.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/raw_data/cpu_data/extra_cpus.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/raw_data/cpu_data/intel_cpu_database.json |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/raw_data/cpu_data/README.md |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/raw_data/dft_data |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/raw_data/dft_data/build_dft_info.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/raw_data/nist_data |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/raw_data/nist_data/build_periodic_table.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/raw_data/nist_data/build_physical_constants.py |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/raw_data/nist_data/codata-2014.txt |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/raw_data/nist_data/codata-2018.txt |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/raw_data/nist_data/README.md |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/raw_data/nist_data/srd121_nist-codata-fundamental-physical-constants-2014-metadata.json |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/raw_data/nist_data/srd121_nist-codata-fundamental-physical-constants-2014.json |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/raw_data/nist_data/srd144_Atomic_Weights_and_Isotopic_Compositions_for_All_Elements.json |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/scripts |
directory |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/scripts/build_docs.sh |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/scripts/format.sh |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
python-qcelemental/QCElemental-0.26.0/scripts/test.sh |
file |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|