Package - python3-qcelemental
Primary informations
Download package: http://deb.debian.org/debian/pool/main/q/qcelemental/python3-qcelemental_0.29.0-2_all.deb (Size: 227.8KiB)| Property | Value |
|---|---|
| Package | python3-qcelemental |
| Source | qcelemental |
| Version | 0.29.0-2 |
| Installed-Size | 1994 |
| Maintainer | Debichem Team |
| Architecture | all |
| Depends | python3-numpy | python3-supported-max (<< 3.8) | python3-supported-min (>= 3.9), python3-numpy | python3-supported-max (<< 3.9) | python3-supported-min (>= 3.10), python3-packaging, python3-pint, python3-pydantic, python3:any |
| Description | Periodic table, physical constants, and molecule parsing for quantum chemistry |
| Description-md5 | 954406f9b3bdba96a7b6c8a96322cbf8 |
| Homepage | https://github.com/MolSSI/QCElemental |
| Section | python |
| Priority | optional |
| Filename | pool/main/q/qcelemental/python3-qcelemental_0.29.0-2_all.deb |
| Size | 233312 |
| MD5sum | ec90e4decd1d85a48381f11eb6268639 |
| SHA256 | 45538b4416b7a672789616db4ef7cb127051b0959bd36497c0a38d3f9d40a730 |
Files in package
- /usr/lib/python3/dist-packages/qcelemental-0.29.0.dist-info/INSTALLER
- /usr/lib/python3/dist-packages/qcelemental-0.29.0.dist-info/METADATA
- /usr/lib/python3/dist-packages/qcelemental-0.29.0.dist-info/WHEEL
- /usr/lib/python3/dist-packages/qcelemental/__init__.py
- /usr/lib/python3/dist-packages/qcelemental/checkup_data/README.md
- /usr/lib/python3/dist-packages/qcelemental/checkup_data/__init__.py
- /usr/lib/python3/dist-packages/qcelemental/checkup_data/cfour_primary_masses.py
- /usr/lib/python3/dist-packages/qcelemental/checkup_data/periodictable.py
- /usr/lib/python3/dist-packages/qcelemental/checkup_data/physconst.py
- /usr/lib/python3/dist-packages/qcelemental/conftest.py
- /usr/lib/python3/dist-packages/qcelemental/covalent_radii.py
- /usr/lib/python3/dist-packages/qcelemental/data/README.md
- /usr/lib/python3/dist-packages/qcelemental/data/__init__.py
- /usr/lib/python3/dist-packages/qcelemental/data/alvarez_2008_covalent_radii.py
- /usr/lib/python3/dist-packages/qcelemental/data/mantina_2009_vanderwaals_radii.py
- /usr/lib/python3/dist-packages/qcelemental/data/nist_2011_atomic_weights.py
- /usr/lib/python3/dist-packages/qcelemental/data/nist_2014_codata.py
- /usr/lib/python3/dist-packages/qcelemental/data/nist_2018_codata.py
- /usr/lib/python3/dist-packages/qcelemental/datum.py
- /usr/lib/python3/dist-packages/qcelemental/exceptions.py
- /usr/lib/python3/dist-packages/qcelemental/info/__init__.py
- /usr/lib/python3/dist-packages/qcelemental/info/cpu_info.py
- /usr/lib/python3/dist-packages/qcelemental/info/data/__init__.py
- /usr/lib/python3/dist-packages/qcelemental/info/data/cpu_data_blob.py
- /usr/lib/python3/dist-packages/qcelemental/info/data/dft_data_blob.py
- /usr/lib/python3/dist-packages/qcelemental/info/dft_info.py
- /usr/lib/python3/dist-packages/qcelemental/models/__init__.py
- /usr/lib/python3/dist-packages/qcelemental/models/align.py
- /usr/lib/python3/dist-packages/qcelemental/models/basemodels.py
- /usr/lib/python3/dist-packages/qcelemental/models/basis.py
- /usr/lib/python3/dist-packages/qcelemental/models/common_models.py
- /usr/lib/python3/dist-packages/qcelemental/models/molecule.py
- /usr/lib/python3/dist-packages/qcelemental/models/procedures.py
- /usr/lib/python3/dist-packages/qcelemental/models/results.py
- /usr/lib/python3/dist-packages/qcelemental/models/types.py
- /usr/lib/python3/dist-packages/qcelemental/molparse/__init__.py
- /usr/lib/python3/dist-packages/qcelemental/molparse/chgmult.py
- /usr/lib/python3/dist-packages/qcelemental/molparse/from_arrays.py
- /usr/lib/python3/dist-packages/qcelemental/molparse/from_schema.py
- /usr/lib/python3/dist-packages/qcelemental/molparse/from_string.py
- /usr/lib/python3/dist-packages/qcelemental/molparse/nucleus.py
- /usr/lib/python3/dist-packages/qcelemental/molparse/pubchem.py
- /usr/lib/python3/dist-packages/qcelemental/molparse/regex.py
- /usr/lib/python3/dist-packages/qcelemental/molparse/to_schema.py
- /usr/lib/python3/dist-packages/qcelemental/molparse/to_string.py
- /usr/lib/python3/dist-packages/qcelemental/molutil/__init__.py
- /usr/lib/python3/dist-packages/qcelemental/molutil/align.py
- /usr/lib/python3/dist-packages/qcelemental/molutil/connectivity.py
- /usr/lib/python3/dist-packages/qcelemental/molutil/molecular_formula.py
- /usr/lib/python3/dist-packages/qcelemental/molutil/test_molutil.py
- /usr/lib/python3/dist-packages/qcelemental/periodic_table.py
- /usr/lib/python3/dist-packages/qcelemental/physical_constants/__init__.py
- /usr/lib/python3/dist-packages/qcelemental/physical_constants/context.py
- /usr/lib/python3/dist-packages/qcelemental/physical_constants/ureg.py
- /usr/lib/python3/dist-packages/qcelemental/testing.py
- /usr/lib/python3/dist-packages/qcelemental/tests/__init__.py
- /usr/lib/python3/dist-packages/qcelemental/tests/addons.py
- /usr/lib/python3/dist-packages/qcelemental/tests/namespacemodule/dummy
- /usr/lib/python3/dist-packages/qcelemental/tests/qcschema_instances/AtomicInput/dummy
- /usr/lib/python3/dist-packages/qcelemental/tests/qcschema_instances/AtomicResult/dummy
- /usr/lib/python3/dist-packages/qcelemental/tests/qcschema_instances/AtomicResultProperties/dummy
- /usr/lib/python3/dist-packages/qcelemental/tests/qcschema_instances/BasisSet/dummy
- /usr/lib/python3/dist-packages/qcelemental/tests/qcschema_instances/Molecule/dummy
- /usr/lib/python3/dist-packages/qcelemental/tests/qcschema_instances/Provenance/dummy
- /usr/lib/python3/dist-packages/qcelemental/tests/qcschema_instances/README.md
- /usr/lib/python3/dist-packages/qcelemental/tests/test_constants.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_covalentradii.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_datum.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_gph_uno_bipartite.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_importing.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_info.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_model_general.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_model_results.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_molecule.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_molparse_align_chiral.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_molparse_from_schema.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_molparse_from_string.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_molparse_parse_nucleus_label.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_molparse_pubchem.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_molparse_reconcile_nucleus.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_molparse_to_schema.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_molparse_to_string.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_molparse_validate_and_fill_chgmult.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_molutil.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_periodictable.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_scipy_hungarian.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_testing.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_units.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_utils.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_vanderwaalsradii.py
- /usr/lib/python3/dist-packages/qcelemental/tests/test_zqcschema.py
- /usr/lib/python3/dist-packages/qcelemental/util/__init__.py
- /usr/lib/python3/dist-packages/qcelemental/util/autodocs.py
- /usr/lib/python3/dist-packages/qcelemental/util/gph_uno_bipartite.py
- /usr/lib/python3/dist-packages/qcelemental/util/importing.py
- /usr/lib/python3/dist-packages/qcelemental/util/internal.py
- /usr/lib/python3/dist-packages/qcelemental/util/itertools.py
- /usr/lib/python3/dist-packages/qcelemental/util/misc.py
- /usr/lib/python3/dist-packages/qcelemental/util/np_blockwise.py
- /usr/lib/python3/dist-packages/qcelemental/util/np_rand3drot.py
- /usr/lib/python3/dist-packages/qcelemental/util/scipy_hungarian.py
- /usr/lib/python3/dist-packages/qcelemental/util/serialization.py
- /usr/lib/python3/dist-packages/qcelemental/vanderwaals_radii.py
- /usr/share/doc/python3-qcelemental/README.md.gz
- /usr/share/doc/python3-qcelemental/changelog.Debian.gz
- /usr/share/doc/python3-qcelemental/changelog.gz
- /usr/share/doc/python3-qcelemental/copyright