Path |
Digest |
Size |
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qcelemental/checkup_data/physconst.py |
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qcelemental/conftest.py |
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qcelemental/data/README.md |
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qcelemental/data/__init__.py |
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qcelemental/data/mantina_2009_vanderwaals_radii.py |
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qcelemental/data/nist_2014_codata.py |
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qcelemental/info/data/__init__.py |
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qcelemental/info/data/cpu_data_blob.py |
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qcelemental/info/data/dft_data_blob.py |
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qcelemental/info/dft_info.py |
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qcelemental/models/__init__.py |
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qcelemental/models/align.py |
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qcelemental/models/basemodels.py |
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qcelemental/models/basis.py |
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qcelemental/models/common_models.py |
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qcelemental/models/molecule.py |
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qcelemental/models/procedures.py |
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qcelemental/models/results.py |
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qcelemental/models/types.py |
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qcelemental/molparse/__init__.py |
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qcelemental/molparse/chgmult.py |
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qcelemental/molparse/from_arrays.py |
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qcelemental/molparse/from_schema.py |
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qcelemental/molparse/from_string.py |
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qcelemental/molparse/nucleus.py |
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qcelemental/molparse/pubchem.py |
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qcelemental/molparse/regex.py |
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qcelemental/molparse/to_schema.py |
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qcelemental/molparse/to_string.py |
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qcelemental/molutil/__init__.py |
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qcelemental/molutil/align.py |
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24201 |
qcelemental/molutil/connectivity.py |
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qcelemental/molutil/molecular_formula.py |
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qcelemental/molutil/test_molutil.py |
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qcelemental/periodic_table.py |
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qcelemental/physical_constants/__init__.py |
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qcelemental/physical_constants/context.py |
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qcelemental/physical_constants/ureg.py |
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qcelemental/testing.py |
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qcelemental/tests/__init__.py |
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qcelemental/tests/addons.py |
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qcelemental/tests/namespacemodule/dummy |
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qcelemental/tests/qcschema_instances/AtomicInput/dummy |
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qcelemental/tests/qcschema_instances/AtomicResult/dummy |
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qcelemental/tests/qcschema_instances/AtomicResultProperties/dummy |
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qcelemental/tests/qcschema_instances/Molecule/dummy |
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qcelemental/tests/qcschema_instances/Provenance/dummy |
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qcelemental/tests/qcschema_instances/README.md |
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qcelemental/tests/test_constants.py |
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qcelemental/tests/test_covalentradii.py |
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qcelemental/tests/test_datum.py |
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qcelemental/tests/test_gph_uno_bipartite.py |
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qcelemental/tests/test_importing.py |
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qcelemental/tests/test_info.py |
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qcelemental/tests/test_model_general.py |
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qcelemental/tests/test_model_results.py |
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qcelemental/tests/test_molecule.py |
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qcelemental/tests/test_molparse_align_chiral.py |
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qcelemental/tests/test_molparse_from_schema.py |
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qcelemental/tests/test_molparse_from_string.py |
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qcelemental/tests/test_molparse_parse_nucleus_label.py |
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qcelemental/tests/test_molparse_reconcile_nucleus.py |
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qcelemental/tests/test_molparse_to_string.py |
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