python3-qcengine (0.34.2-1)
Details
Core information at a glance
- Distribution
- debian
- Origin
- debian-sid
- Repository
- https://deb.debian.org/debian
- Codename
- sid
- Component
- main
- Source
- qcengine
- Architecture
- s390x
- Section
- python
- Priority
- optional
- Maintainer
- Debichem Team <[email protected]>
Size & integrity
Byte sizes and integrity verification
- Installed size
- 1.9 kB
- Size expected
- 224.1 kB
- Size actual
- 224.1 kB
- Size match
Dependencies
Required package dependencies
Suggested packages
Recommended additional packages
- None
Description
Quantum chemistry program executor and IO standardizer
Tags
Package classification tags
None
Checksums
Hash values and integrity verification status
| Type | Actual | Match |
|---|---|---|
| MD5 | 4376c0fc…8e1dc7ff | |
| SHA-1 | a84f0d36…df33cb4b | |
| SHA-256 | f8b0859a…87779550 | |
| SHA-512 | a139a5fb…55293b2b |
Contents
Files and directories included
. usr usr/bin usr/bin/qcengine usr/lib usr/lib/python3 usr/lib/python3/dist-packages usr/lib/python3/dist-packages/qcengine 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 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 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/qcmanybody.py usr/lib/python3/dist-packages/qcengine/procedures/torsiondrive.py usr/lib/python3/dist-packages/qcengine/programs 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 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 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 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 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 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 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 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_qcmanybody.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/lib/python3/dist-packages/qcengine-0.34.2.egg-info usr/lib/python3/dist-packages/qcengine-0.34.2.egg-info/PKG-INFO usr/lib/python3/dist-packages/qcengine-0.34.2.egg-info/dependency_links.txt usr/lib/python3/dist-packages/qcengine-0.34.2.egg-info/entry_points.txt usr/lib/python3/dist-packages/qcengine-0.34.2.egg-info/not-zip-safe usr/lib/python3/dist-packages/qcengine-0.34.2.egg-info/requires.txt usr/lib/python3/dist-packages/qcengine-0.34.2.egg-info/top_level.txt usr/share usr/share/doc usr/share/doc/python3-qcengine usr/share/doc/python3-qcengine/changelog.Debian.gz usr/share/doc/python3-qcengine/changelog.gz usr/share/doc/python3-qcengine/copyright