Package - python3-qcengine
Primary informations
Download package: http://deb.debian.org/debian/pool/main/q/qcengine/python3-qcengine_0.30.0-2_all.deb (Size: 215.2KiB)| Property | Value |
|---|---|
| Package | python3-qcengine |
| Source | qcengine |
| Version | 0.30.0-2 |
| Installed-Size | 1829 |
| Maintainer | Debichem Team |
| Architecture | all |
| Depends | python3-cpuinfo, python3-psutil, python3-pydantic (>= 1.8.2), python3-qcelemental (>= 0.23.0), python3-yaml, python3:any |
| Description | Quantum chemistry program executor and IO standardizer |
| Description-md5 | cb6efa62bb51e651148cc47934efb1cc |
| Homepage | https://github.com/MolSSI/QCEngine |
| Section | python |
| Priority | optional |
| Filename | pool/main/q/qcengine/python3-qcengine_0.30.0-2_all.deb |
| Size | 220356 |
| MD5sum | 9da3eec86af694dd3cd638554032bf3b |
| SHA256 | e41ec448f4e9f53993185dc1be7c40d40a4bc97823e248d98c32178c336b5bf2 |
Files in package
- /usr/bin/qcengine
- /usr/lib/python3/dist-packages/qcengine-0.30.0.egg-info/PKG-INFO
- /usr/lib/python3/dist-packages/qcengine-0.30.0.egg-info/dependency_links.txt
- /usr/lib/python3/dist-packages/qcengine-0.30.0.egg-info/entry_points.txt
- /usr/lib/python3/dist-packages/qcengine-0.30.0.egg-info/not-zip-safe
- /usr/lib/python3/dist-packages/qcengine-0.30.0.egg-info/requires.txt
- /usr/lib/python3/dist-packages/qcengine-0.30.0.egg-info/top_level.txt
- /usr/lib/python3/dist-packages/qcengine/__init__.py
- /usr/lib/python3/dist-packages/qcengine/__main__.py
- /usr/lib/python3/dist-packages/qcengine/_version.py
- /usr/lib/python3/dist-packages/qcengine/cli.py
- /usr/lib/python3/dist-packages/qcengine/compute.py
- /usr/lib/python3/dist-packages/qcengine/config.py
- /usr/lib/python3/dist-packages/qcengine/exceptions.py
- /usr/lib/python3/dist-packages/qcengine/extras.py
- /usr/lib/python3/dist-packages/qcengine/mdi_server.py
- /usr/lib/python3/dist-packages/qcengine/procedures/__init__.py
- /usr/lib/python3/dist-packages/qcengine/procedures/base.py
- /usr/lib/python3/dist-packages/qcengine/procedures/berny.py
- /usr/lib/python3/dist-packages/qcengine/procedures/geometric.py
- /usr/lib/python3/dist-packages/qcengine/procedures/model.py
- /usr/lib/python3/dist-packages/qcengine/procedures/nwchem_opt/__init__.py
- /usr/lib/python3/dist-packages/qcengine/procedures/nwchem_opt/harvester.py
- /usr/lib/python3/dist-packages/qcengine/procedures/optking.py
- /usr/lib/python3/dist-packages/qcengine/procedures/torsiondrive.py
- /usr/lib/python3/dist-packages/qcengine/programs/__init__.py
- /usr/lib/python3/dist-packages/qcengine/programs/adcc.py
- /usr/lib/python3/dist-packages/qcengine/programs/aimnet2.py
- /usr/lib/python3/dist-packages/qcengine/programs/base.py
- /usr/lib/python3/dist-packages/qcengine/programs/cfour/__init__.py
- /usr/lib/python3/dist-packages/qcengine/programs/cfour/germinate.py
- /usr/lib/python3/dist-packages/qcengine/programs/cfour/harvester.py
- /usr/lib/python3/dist-packages/qcengine/programs/cfour/keywords.py
- /usr/lib/python3/dist-packages/qcengine/programs/cfour/runner.py
- /usr/lib/python3/dist-packages/qcengine/programs/dftd3.py
- /usr/lib/python3/dist-packages/qcengine/programs/dftd_ng.py
- /usr/lib/python3/dist-packages/qcengine/programs/empirical_dispersion_resources.py
- /usr/lib/python3/dist-packages/qcengine/programs/gamess/__init__.py
- /usr/lib/python3/dist-packages/qcengine/programs/gamess/germinate.py
- /usr/lib/python3/dist-packages/qcengine/programs/gamess/harvester.py
- /usr/lib/python3/dist-packages/qcengine/programs/gamess/keywords.py
- /usr/lib/python3/dist-packages/qcengine/programs/gamess/runner.py
- /usr/lib/python3/dist-packages/qcengine/programs/gcp.py
- /usr/lib/python3/dist-packages/qcengine/programs/mace.py
- /usr/lib/python3/dist-packages/qcengine/programs/model.py
- /usr/lib/python3/dist-packages/qcengine/programs/molpro.py
- /usr/lib/python3/dist-packages/qcengine/programs/mopac.py
- /usr/lib/python3/dist-packages/qcengine/programs/mp2d.py
- /usr/lib/python3/dist-packages/qcengine/programs/mrchem.py
- /usr/lib/python3/dist-packages/qcengine/programs/nwchem/__init__.py
- /usr/lib/python3/dist-packages/qcengine/programs/nwchem/errors.py
- /usr/lib/python3/dist-packages/qcengine/programs/nwchem/germinate.py
- /usr/lib/python3/dist-packages/qcengine/programs/nwchem/harvester.py
- /usr/lib/python3/dist-packages/qcengine/programs/nwchem/keywords.py
- /usr/lib/python3/dist-packages/qcengine/programs/nwchem/runner.py
- /usr/lib/python3/dist-packages/qcengine/programs/openmm.py
- /usr/lib/python3/dist-packages/qcengine/programs/psi4.py
- /usr/lib/python3/dist-packages/qcengine/programs/qchem.py
- /usr/lib/python3/dist-packages/qcengine/programs/qcore.py
- /usr/lib/python3/dist-packages/qcengine/programs/qcvar_identities_resources.py
- /usr/lib/python3/dist-packages/qcengine/programs/rdkit.py
- /usr/lib/python3/dist-packages/qcengine/programs/terachem.py
- /usr/lib/python3/dist-packages/qcengine/programs/terachem_frontend.py
- /usr/lib/python3/dist-packages/qcengine/programs/terachem_pbs.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/__init__.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/standard_suite_contracts.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/standard_suite_ref.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/standard_suite_runner.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/test_adcc.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/test_alignment.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/test_canonical_config.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/test_canonical_fields.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/test_dftd3_mp2d.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/test_dftd4.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/test_ghost.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/test_molpro.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/test_mrchem.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/test_nwchem.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/test_programs.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/test_qchem.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/test_qcore.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/test_sdftd3.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/test_standard_suite.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/test_standard_suite_ccsd(t).py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/test_standard_suite_hf.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/test_terachem.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/test_terachem_pbs.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/test_turbomole.py
- /usr/lib/python3/dist-packages/qcengine/programs/tests/test_xtb.py
- /usr/lib/python3/dist-packages/qcengine/programs/torchani.py
- /usr/lib/python3/dist-packages/qcengine/programs/turbomole/__init__.py
- /usr/lib/python3/dist-packages/qcengine/programs/turbomole/define.py
- /usr/lib/python3/dist-packages/qcengine/programs/turbomole/harvester.py
- /usr/lib/python3/dist-packages/qcengine/programs/turbomole/methods.py
- /usr/lib/python3/dist-packages/qcengine/programs/turbomole/runner.py
- /usr/lib/python3/dist-packages/qcengine/programs/util/__init__.py
- /usr/lib/python3/dist-packages/qcengine/programs/util/ao_reordering.py
- /usr/lib/python3/dist-packages/qcengine/programs/util/hessparse.py
- /usr/lib/python3/dist-packages/qcengine/programs/util/pdict.py
- /usr/lib/python3/dist-packages/qcengine/programs/xtb.py
- /usr/lib/python3/dist-packages/qcengine/stock_mols.py
- /usr/lib/python3/dist-packages/qcengine/testing.py
- /usr/lib/python3/dist-packages/qcengine/tests/__init__.py
- /usr/lib/python3/dist-packages/qcengine/tests/test_cli.py
- /usr/lib/python3/dist-packages/qcengine/tests/test_config.py
- /usr/lib/python3/dist-packages/qcengine/tests/test_harness_canonical.py
- /usr/lib/python3/dist-packages/qcengine/tests/test_mdi.py
- /usr/lib/python3/dist-packages/qcengine/tests/test_procedures.py
- /usr/lib/python3/dist-packages/qcengine/tests/test_program_utils.py
- /usr/lib/python3/dist-packages/qcengine/tests/test_utils.py
- /usr/lib/python3/dist-packages/qcengine/units.py
- /usr/lib/python3/dist-packages/qcengine/util.py
- /usr/share/doc/python3-qcengine/changelog.Debian.gz
- /usr/share/doc/python3-qcengine/changelog.gz
- /usr/share/doc/python3-qcengine/copyright