python3-qcengine-0.29.0-1.fc38 in Fedora 38
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Package Info
🠗 Changelog
🠗 Dependencies
🠗 Provides
🠗 Files
Changelog
| Date | Author | Change |
|---|---|---|
| 2024-01-01 | Packit <hello at packit dot dev> - 0.29.0-1 | - [packit] 0.29.0 upstream release |
| 2024-01-01 | topazus <topazus at outlook dot com> - 0.28.1-2 | - fix packit file |
| 2023-10-24 | topazus <topazus at outlook dot com> - 0.28.1-1 | - update to 0.28.1 |
| 2023-08-11 | topazus <topazus at outlook dot com> - 0.27.0-1 | - bump to 0.27.0 |
| 2023-07-21 | Fedora Release Engineering <releng at fedoraproject dot org> - 0.26.0-2 | - Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild |
| 2023-04-14 | topazus <topazus at outlook dot com> - 0.26.0-1 | - Initial import (rhbz#2186489) |
Dependencies
- python2.7 = 3.11
- python3 = 3.11
- python3-psutil
Provides
- python-qcengine
- python3-qcengine
- python3.11-qcengine
- python3.11dist(qcengine)
- python3dist(qcengine)
Files
- usr/
- bin/
- qcengine
- lib/
- python3.11/
- site-packages/
- qcengine/
- __init__.py
- __main__.py
- __pycache__/
- __init__.cpython-311.opt-1.pyc
- __init__.cpython-311.pyc
- __main__.cpython-311.opt-1.pyc
- __main__.cpython-311.pyc
- _version.cpython-311.opt-1.pyc
- _version.cpython-311.pyc
- cli.cpython-311.opt-1.pyc
- cli.cpython-311.pyc
- compute.cpython-311.opt-1.pyc
- compute.cpython-311.pyc
- config.cpython-311.opt-1.pyc
- config.cpython-311.pyc
- exceptions.cpython-311.opt-1.pyc
- exceptions.cpython-311.pyc
- extras.cpython-311.opt-1.pyc
- extras.cpython-311.pyc
- mdi_server.cpython-311.opt-1.pyc
- mdi_server.cpython-311.pyc
- stock_mols.cpython-311.opt-1.pyc
- stock_mols.cpython-311.pyc
- testing.cpython-311.opt-1.pyc
- testing.cpython-311.pyc
- units.cpython-311.opt-1.pyc
- units.cpython-311.pyc
- util.cpython-311.opt-1.pyc
- util.cpython-311.pyc
- _version.py
- cli.py
- compute.py
- config.py
- exceptions.py
- extras.py
- mdi_server.py
- procedures/
- __init__.py
- __pycache__/
- __init__.cpython-311.opt-1.pyc
- __init__.cpython-311.pyc
- base.cpython-311.opt-1.pyc
- base.cpython-311.pyc
- berny.cpython-311.opt-1.pyc
- berny.cpython-311.pyc
- geometric.cpython-311.opt-1.pyc
- geometric.cpython-311.pyc
- model.cpython-311.opt-1.pyc
- model.cpython-311.pyc
- optking.cpython-311.opt-1.pyc
- optking.cpython-311.pyc
- torsiondrive.cpython-311.opt-1.pyc
- torsiondrive.cpython-311.pyc
- base.py
- berny.py
- geometric.py
- model.py
- nwchem_opt/
- __init__.py
- __pycache__/
- __init__.cpython-311.opt-1.pyc
- __init__.cpython-311.pyc
- harvester.cpython-311.opt-1.pyc
- harvester.cpython-311.pyc
- harvester.py
- optking.py
- torsiondrive.py
- programs/
- __init__.py
- __pycache__/
- __init__.cpython-311.opt-1.pyc
- __init__.cpython-311.pyc
- adcc.cpython-311.opt-1.pyc
- adcc.cpython-311.pyc
- base.cpython-311.opt-1.pyc
- base.cpython-311.pyc
- dftd3.cpython-311.opt-1.pyc
- dftd3.cpython-311.pyc
- dftd_ng.cpython-311.opt-1.pyc
- dftd_ng.cpython-311.pyc
- empirical_dispersion_resources.cpython-311.opt-1.pyc
- empirical_dispersion_resources.cpython-311.pyc
- gcp.cpython-311.opt-1.pyc
- gcp.cpython-311.pyc
- model.cpython-311.opt-1.pyc
- model.cpython-311.pyc
- molpro.cpython-311.opt-1.pyc
- molpro.cpython-311.pyc
- mopac.cpython-311.opt-1.pyc
- mopac.cpython-311.pyc
- mp2d.cpython-311.opt-1.pyc
- mp2d.cpython-311.pyc
- mrchem.cpython-311.opt-1.pyc
- mrchem.cpython-311.pyc
- openmm.cpython-311.opt-1.pyc
- openmm.cpython-311.pyc
- psi4.cpython-311.opt-1.pyc
- psi4.cpython-311.pyc
- qchem.cpython-311.opt-1.pyc
- qchem.cpython-311.pyc
- qcore.cpython-311.opt-1.pyc
- qcore.cpython-311.pyc
- qcvar_identities_resources.cpython-311.opt-1.pyc
- qcvar_identities_resources.cpython-311.pyc
- rdkit.cpython-311.opt-1.pyc
- rdkit.cpython-311.pyc
- terachem.cpython-311.opt-1.pyc
- terachem.cpython-311.pyc
- terachem_frontend.cpython-311.opt-1.pyc
- terachem_frontend.cpython-311.pyc
- terachem_pbs.cpython-311.opt-1.pyc
- terachem_pbs.cpython-311.pyc
- torchani.cpython-311.opt-1.pyc
- torchani.cpython-311.pyc
- xtb.cpython-311.opt-1.pyc
- xtb.cpython-311.pyc
- adcc.py
- base.py
- cfour/
- __init__.py
- __pycache__/
- __init__.cpython-311.opt-1.pyc
- __init__.cpython-311.pyc
- germinate.cpython-311.opt-1.pyc
- germinate.cpython-311.pyc
- harvester.cpython-311.opt-1.pyc
- harvester.cpython-311.pyc
- keywords.cpython-311.opt-1.pyc
- keywords.cpython-311.pyc
- runner.cpython-311.opt-1.pyc
- runner.cpython-311.pyc
- germinate.py
- harvester.py
- keywords.py
- runner.py
- dftd3.py
- dftd_ng.py
- empirical_dispersion_resources.py
- gamess/
- __init__.py
- __pycache__/
- __init__.cpython-311.opt-1.pyc
- __init__.cpython-311.pyc
- germinate.cpython-311.opt-1.pyc
- germinate.cpython-311.pyc
- harvester.cpython-311.opt-1.pyc
- harvester.cpython-311.pyc
- keywords.cpython-311.opt-1.pyc
- keywords.cpython-311.pyc
- runner.cpython-311.opt-1.pyc
- runner.cpython-311.pyc
- germinate.py
- harvester.py
- keywords.py
- runner.py
- gcp.py
- model.py
- molpro.py
- mopac.py
- mp2d.py
- mrchem.py
- nwchem/
- __init__.py
- __pycache__/
- __init__.cpython-311.opt-1.pyc
- __init__.cpython-311.pyc
- errors.cpython-311.opt-1.pyc
- errors.cpython-311.pyc
- germinate.cpython-311.opt-1.pyc
- germinate.cpython-311.pyc
- harvester.cpython-311.opt-1.pyc
- harvester.cpython-311.pyc
- keywords.cpython-311.opt-1.pyc
- keywords.cpython-311.pyc
- runner.cpython-311.opt-1.pyc
- runner.cpython-311.pyc
- errors.py
- germinate.py
- harvester.py
- keywords.py
- runner.py
- openmm.py
- psi4.py
- qchem.py
- qcore.py
- qcvar_identities_resources.py
- rdkit.py
- terachem.py
- terachem_frontend.py
- terachem_pbs.py
- tests/
- __init__.py
- __pycache__/
- __init__.cpython-311.opt-1.pyc
- __init__.cpython-311.pyc
- standard_suite_contracts.cpython-311.opt-1.pyc
- standard_suite_contracts.cpython-311.pyc
- standard_suite_ref.cpython-311.opt-1.pyc
- standard_suite_ref.cpython-311.pyc
- standard_suite_runner.cpython-311.opt-1.pyc
- standard_suite_runner.cpython-311.pyc
- test_adcc.cpython-311.opt-1.pyc
- test_adcc.cpython-311.pyc
- test_alignment.cpython-311.opt-1.pyc
- test_alignment.cpython-311.pyc
- test_canonical_config.cpython-311.opt-1.pyc
- test_canonical_config.cpython-311.pyc
- test_canonical_fields.cpython-311.opt-1.pyc
- test_canonical_fields.cpython-311.pyc
- test_dftd3_mp2d.cpython-311.opt-1.pyc
- test_dftd3_mp2d.cpython-311.pyc
- test_dftd4.cpython-311.opt-1.pyc
- test_dftd4.cpython-311.pyc
- test_ghost.cpython-311.opt-1.pyc
- test_ghost.cpython-311.pyc
- test_molpro.cpython-311.opt-1.pyc
- test_molpro.cpython-311.pyc
- test_mrchem.cpython-311.opt-1.pyc
- test_mrchem.cpython-311.pyc
- test_nwchem.cpython-311.opt-1.pyc
- test_nwchem.cpython-311.pyc
- test_programs.cpython-311.opt-1.pyc
- test_programs.cpython-311.pyc
- test_qchem.cpython-311.opt-1.pyc
- test_qchem.cpython-311.pyc
- test_qcore.cpython-311.opt-1.pyc
- test_qcore.cpython-311.pyc
- test_sdftd3.cpython-311.opt-1.pyc
- test_sdftd3.cpython-311.pyc
- test_standard_suite.cpython-311.opt-1.pyc
- test_standard_suite.cpython-311.pyc
- test_standard_suite_ccsd(t).cpython-311.opt-1.pyc
- test_standard_suite_ccsd(t).cpython-311.pyc
- test_standard_suite_hf.cpython-311.opt-1.pyc
- test_standard_suite_hf.cpython-311.pyc
- test_terachem.cpython-311.opt-1.pyc
- test_terachem.cpython-311.pyc
- test_terachem_pbs.cpython-311.opt-1.pyc
- test_terachem_pbs.cpython-311.pyc
- test_turbomole.cpython-311.opt-1.pyc
- test_turbomole.cpython-311.pyc
- test_xtb.cpython-311.opt-1.pyc
- test_xtb.cpython-311.pyc
- standard_suite_contracts.py
- standard_suite_ref.py
- standard_suite_runner.py
- test_adcc.py
- test_alignment.py
- test_canonical_config.py
- test_canonical_fields.py
- test_dftd3_mp2d.py
- test_dftd4.py
- test_ghost.py
- test_molpro.py
- test_mrchem.py
- test_nwchem.py
- test_programs.py
- test_qchem.py
- test_qcore.py
- test_sdftd3.py
- test_standard_suite.py
- test_standard_suite_ccsd(t).py
- test_standard_suite_hf.py
- test_terachem.py
- test_terachem_pbs.py
- test_turbomole.py
- test_xtb.py
- torchani.py
- turbomole/
- __init__.py
- __pycache__/
- __init__.cpython-311.opt-1.pyc
- __init__.cpython-311.pyc
- define.cpython-311.opt-1.pyc
- define.cpython-311.pyc
- harvester.cpython-311.opt-1.pyc
- harvester.cpython-311.pyc
- methods.cpython-311.opt-1.pyc
- methods.cpython-311.pyc
- runner.cpython-311.opt-1.pyc
- runner.cpython-311.pyc
- define.py
- harvester.py
- methods.py
- runner.py
- util/
- __init__.py
- __pycache__/
- __init__.cpython-311.opt-1.pyc
- __init__.cpython-311.pyc
- ao_reordering.cpython-311.opt-1.pyc
- ao_reordering.cpython-311.pyc
- hessparse.cpython-311.opt-1.pyc
- hessparse.cpython-311.pyc
- pdict.cpython-311.opt-1.pyc
- pdict.cpython-311.pyc
- ao_reordering.py
- hessparse.py
- pdict.py
- xtb.py
- stock_mols.py
- testing.py
- tests/
- __init__.py
- __pycache__/
- __init__.cpython-311.opt-1.pyc
- __init__.cpython-311.pyc
- test_cli.cpython-311.opt-1.pyc
- test_cli.cpython-311.pyc
- test_config.cpython-311.opt-1.pyc
- test_config.cpython-311.pyc
- test_harness_canonical.cpython-311.opt-1.pyc
- test_harness_canonical.cpython-311.pyc
- test_mdi.cpython-311.opt-1.pyc
- test_mdi.cpython-311.pyc
- test_procedures.cpython-311.opt-1.pyc
- test_procedures.cpython-311.pyc
- test_program_utils.cpython-311.opt-1.pyc
- test_program_utils.cpython-311.pyc
- test_utils.cpython-311.opt-1.pyc
- test_utils.cpython-311.pyc
- test_cli.py
- test_config.py
- test_harness_canonical.py
- test_mdi.py
- test_procedures.py
- test_program_utils.py
- test_utils.py
- units.py
- util.py
- qcengine-0.29.0.dist-info/
- INSTALLER
- LICENSE
- METADATA
- WHEEL
- entry_points.txt
- top_level.txt
- qcengine/
- site-packages/
- python3.11/
- share/
- doc/
- python3-qcengine/
- README.md
- python3-qcengine/
- licenses/
- python3-qcengine/
- LICENSE
- python3-qcengine/
- doc/
- bin/
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