python3-qcengine-0.30.0-4.fc42 in Fedora Rawhide
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Package Info
🠗 Changelog
🠗 Dependencies
🠗 Provides
🠗 Files
Changelog
| Date | Author | Change |
|---|---|---|
| 2024-09-07 | Susi Lehtola <jussilehtola at fedoraproject dot org> - 0.30.0-4 | - Enable psi4 and mrchem tests in the build |
| 2024-09-07 | Susi Lehtola <jussilehtola at fedoraproject dot org> - 0.30.0-3 | - Fix psi4 backend (BZ#2309462) |
| 2024-07-19 | Fedora Release Engineering <releng at fedoraproject dot org> - 0.30.0-2 | - Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild |
| 2024-07-04 | Packit <hello at packit dot dev> - 0.30.0-1 | - Update to 0.30.0 upstream release - Resolves: rhbz#2256371 |
| 2024-06-29 | Python Maint <python dash maint at redhat dot com> - 0.29.0-5 | - Rebuilt for Python 3.13 |
| 2024-06-27 | topazus <topazus at outlook dot com> - 0.29.0-4 | - rebuild for python 3.13 |
| 2024-01-26 | Fedora Release Engineering <releng at fedoraproject dot org> - 0.29.0-3 | - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild |
| 2024-01-22 | Fedora Release Engineering <releng at fedoraproject dot org> - 0.29.0-2 | - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild |
| 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 |
Dependencies
- python3 = 3.13
- python3-cpuinfo
- python3-psutil
- python3-pydantic >= 1.8.2
- python3-pyyaml
Provides
- python-qcengine
- python3-qcengine
- python3.13-qcengine
- python3.13dist(qcengine)
- python3dist(qcengine)
Files
- usr/
- bin/
- qcengine
- lib/
- python3.13/
- site-packages/
- qcengine/
- __init__.py
- __main__.py
- __pycache__/
- __init__.cpython-313.opt-1.pyc
- __init__.cpython-313.pyc
- __main__.cpython-313.opt-1.pyc
- __main__.cpython-313.pyc
- _version.cpython-313.opt-1.pyc
- _version.cpython-313.pyc
- cli.cpython-313.opt-1.pyc
- cli.cpython-313.pyc
- compute.cpython-313.opt-1.pyc
- compute.cpython-313.pyc
- config.cpython-313.opt-1.pyc
- config.cpython-313.pyc
- exceptions.cpython-313.opt-1.pyc
- exceptions.cpython-313.pyc
- extras.cpython-313.opt-1.pyc
- extras.cpython-313.pyc
- mdi_server.cpython-313.opt-1.pyc
- mdi_server.cpython-313.pyc
- stock_mols.cpython-313.opt-1.pyc
- stock_mols.cpython-313.pyc
- testing.cpython-313.opt-1.pyc
- testing.cpython-313.pyc
- units.cpython-313.opt-1.pyc
- units.cpython-313.pyc
- util.cpython-313.opt-1.pyc
- util.cpython-313.pyc
- _version.py
- cli.py
- compute.py
- config.py
- exceptions.py
- extras.py
- mdi_server.py
- procedures/
- __init__.py
- __pycache__/
- __init__.cpython-313.opt-1.pyc
- __init__.cpython-313.pyc
- base.cpython-313.opt-1.pyc
- base.cpython-313.pyc
- berny.cpython-313.opt-1.pyc
- berny.cpython-313.pyc
- geometric.cpython-313.opt-1.pyc
- geometric.cpython-313.pyc
- model.cpython-313.opt-1.pyc
- model.cpython-313.pyc
- optking.cpython-313.opt-1.pyc
- optking.cpython-313.pyc
- torsiondrive.cpython-313.opt-1.pyc
- torsiondrive.cpython-313.pyc
- base.py
- berny.py
- geometric.py
- model.py
- nwchem_opt/
- __init__.py
- __pycache__/
- __init__.cpython-313.opt-1.pyc
- __init__.cpython-313.pyc
- harvester.cpython-313.opt-1.pyc
- harvester.cpython-313.pyc
- harvester.py
- optking.py
- torsiondrive.py
- programs/
- __init__.py
- __pycache__/
- __init__.cpython-313.opt-1.pyc
- __init__.cpython-313.pyc
- adcc.cpython-313.opt-1.pyc
- adcc.cpython-313.pyc
- aimnet2.cpython-313.opt-1.pyc
- aimnet2.cpython-313.pyc
- base.cpython-313.opt-1.pyc
- base.cpython-313.pyc
- dftd3.cpython-313.opt-1.pyc
- dftd3.cpython-313.pyc
- dftd_ng.cpython-313.opt-1.pyc
- dftd_ng.cpython-313.pyc
- empirical_dispersion_resources.cpython-313.opt-1.pyc
- empirical_dispersion_resources.cpython-313.pyc
- gcp.cpython-313.opt-1.pyc
- gcp.cpython-313.pyc
- mace.cpython-313.opt-1.pyc
- mace.cpython-313.pyc
- model.cpython-313.opt-1.pyc
- model.cpython-313.pyc
- molpro.cpython-313.opt-1.pyc
- molpro.cpython-313.pyc
- mopac.cpython-313.opt-1.pyc
- mopac.cpython-313.pyc
- mp2d.cpython-313.opt-1.pyc
- mp2d.cpython-313.pyc
- mrchem.cpython-313.opt-1.pyc
- mrchem.cpython-313.pyc
- openmm.cpython-313.opt-1.pyc
- openmm.cpython-313.pyc
- psi4.cpython-313.opt-1.pyc
- psi4.cpython-313.pyc
- qchem.cpython-313.opt-1.pyc
- qchem.cpython-313.pyc
- qcore.cpython-313.opt-1.pyc
- qcore.cpython-313.pyc
- qcvar_identities_resources.cpython-313.opt-1.pyc
- qcvar_identities_resources.cpython-313.pyc
- rdkit.cpython-313.opt-1.pyc
- rdkit.cpython-313.pyc
- terachem.cpython-313.opt-1.pyc
- terachem.cpython-313.pyc
- terachem_frontend.cpython-313.opt-1.pyc
- terachem_frontend.cpython-313.pyc
- terachem_pbs.cpython-313.opt-1.pyc
- terachem_pbs.cpython-313.pyc
- torchani.cpython-313.opt-1.pyc
- torchani.cpython-313.pyc
- xtb.cpython-313.opt-1.pyc
- xtb.cpython-313.pyc
- adcc.py
- aimnet2.py
- base.py
- cfour/
- __init__.py
- __pycache__/
- __init__.cpython-313.opt-1.pyc
- __init__.cpython-313.pyc
- germinate.cpython-313.opt-1.pyc
- germinate.cpython-313.pyc
- harvester.cpython-313.opt-1.pyc
- harvester.cpython-313.pyc
- keywords.cpython-313.opt-1.pyc
- keywords.cpython-313.pyc
- runner.cpython-313.opt-1.pyc
- runner.cpython-313.pyc
- germinate.py
- harvester.py
- keywords.py
- runner.py
- dftd3.py
- dftd_ng.py
- empirical_dispersion_resources.py
- gamess/
- __init__.py
- __pycache__/
- __init__.cpython-313.opt-1.pyc
- __init__.cpython-313.pyc
- germinate.cpython-313.opt-1.pyc
- germinate.cpython-313.pyc
- harvester.cpython-313.opt-1.pyc
- harvester.cpython-313.pyc
- keywords.cpython-313.opt-1.pyc
- keywords.cpython-313.pyc
- runner.cpython-313.opt-1.pyc
- runner.cpython-313.pyc
- germinate.py
- harvester.py
- keywords.py
- runner.py
- gcp.py
- mace.py
- model.py
- molpro.py
- mopac.py
- mp2d.py
- mrchem.py
- nwchem/
- __init__.py
- __pycache__/
- __init__.cpython-313.opt-1.pyc
- __init__.cpython-313.pyc
- errors.cpython-313.opt-1.pyc
- errors.cpython-313.pyc
- germinate.cpython-313.opt-1.pyc
- germinate.cpython-313.pyc
- harvester.cpython-313.opt-1.pyc
- harvester.cpython-313.pyc
- keywords.cpython-313.opt-1.pyc
- keywords.cpython-313.pyc
- runner.cpython-313.opt-1.pyc
- runner.cpython-313.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-313.opt-1.pyc
- __init__.cpython-313.pyc
- standard_suite_contracts.cpython-313.opt-1.pyc
- standard_suite_contracts.cpython-313.pyc
- standard_suite_ref.cpython-313.opt-1.pyc
- standard_suite_ref.cpython-313.pyc
- standard_suite_runner.cpython-313.opt-1.pyc
- standard_suite_runner.cpython-313.pyc
- test_adcc.cpython-313.opt-1.pyc
- test_adcc.cpython-313.pyc
- test_alignment.cpython-313.opt-1.pyc
- test_alignment.cpython-313.pyc
- test_canonical_config.cpython-313.opt-1.pyc
- test_canonical_config.cpython-313.pyc
- test_canonical_fields.cpython-313.opt-1.pyc
- test_canonical_fields.cpython-313.pyc
- test_dftd3_mp2d.cpython-313.opt-1.pyc
- test_dftd3_mp2d.cpython-313.pyc
- test_dftd4.cpython-313.opt-1.pyc
- test_dftd4.cpython-313.pyc
- test_ghost.cpython-313.opt-1.pyc
- test_ghost.cpython-313.pyc
- test_molpro.cpython-313.opt-1.pyc
- test_molpro.cpython-313.pyc
- test_mrchem.cpython-313.opt-1.pyc
- test_mrchem.cpython-313.pyc
- test_nwchem.cpython-313.opt-1.pyc
- test_nwchem.cpython-313.pyc
- test_programs.cpython-313.opt-1.pyc
- test_programs.cpython-313.pyc
- test_qchem.cpython-313.opt-1.pyc
- test_qchem.cpython-313.pyc
- test_qcore.cpython-313.opt-1.pyc
- test_qcore.cpython-313.pyc
- test_sdftd3.cpython-313.opt-1.pyc
- test_sdftd3.cpython-313.pyc
- test_standard_suite.cpython-313.opt-1.pyc
- test_standard_suite.cpython-313.pyc
- test_standard_suite_ccsd(t).cpython-313.opt-1.pyc
- test_standard_suite_ccsd(t).cpython-313.pyc
- test_standard_suite_hf.cpython-313.opt-1.pyc
- test_standard_suite_hf.cpython-313.pyc
- test_terachem.cpython-313.opt-1.pyc
- test_terachem.cpython-313.pyc
- test_terachem_pbs.cpython-313.opt-1.pyc
- test_terachem_pbs.cpython-313.pyc
- test_turbomole.cpython-313.opt-1.pyc
- test_turbomole.cpython-313.pyc
- test_xtb.cpython-313.opt-1.pyc
- test_xtb.cpython-313.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-313.opt-1.pyc
- __init__.cpython-313.pyc
- define.cpython-313.opt-1.pyc
- define.cpython-313.pyc
- harvester.cpython-313.opt-1.pyc
- harvester.cpython-313.pyc
- methods.cpython-313.opt-1.pyc
- methods.cpython-313.pyc
- runner.cpython-313.opt-1.pyc
- runner.cpython-313.pyc
- define.py
- harvester.py
- methods.py
- runner.py
- util/
- __init__.py
- __pycache__/
- __init__.cpython-313.opt-1.pyc
- __init__.cpython-313.pyc
- ao_reordering.cpython-313.opt-1.pyc
- ao_reordering.cpython-313.pyc
- hessparse.cpython-313.opt-1.pyc
- hessparse.cpython-313.pyc
- pdict.cpython-313.opt-1.pyc
- pdict.cpython-313.pyc
- ao_reordering.py
- hessparse.py
- pdict.py
- xtb.py
- stock_mols.py
- testing.py
- tests/
- __init__.py
- __pycache__/
- __init__.cpython-313.opt-1.pyc
- __init__.cpython-313.pyc
- test_cli.cpython-313.opt-1.pyc
- test_cli.cpython-313.pyc
- test_config.cpython-313.opt-1.pyc
- test_config.cpython-313.pyc
- test_harness_canonical.cpython-313.opt-1.pyc
- test_harness_canonical.cpython-313.pyc
- test_mdi.cpython-313.opt-1.pyc
- test_mdi.cpython-313.pyc
- test_procedures.cpython-313.opt-1.pyc
- test_procedures.cpython-313.pyc
- test_program_utils.cpython-313.opt-1.pyc
- test_program_utils.cpython-313.pyc
- test_utils.cpython-313.opt-1.pyc
- test_utils.cpython-313.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-0.30.0.dist-info/
- INSTALLER
- LICENSE
- METADATA
- WHEEL
- entry_points.txt
- top_level.txt
- qcengine/
- site-packages/
- python3.13/
- share/
- doc/
- python3-qcengine/
- README.md
- python3-qcengine/
- licenses/
- python3-qcengine/
- LICENSE
- python3-qcengine/
- doc/
- bin/
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