python3-optking-0.3.0-3.fc41 in Fedora 41
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Package Info
🠗 Changelog
🠗 Dependencies
🠗 Provides
🠗 Files
Changelog
| Date | Author | Change |
|---|---|---|
| 2024-09-02 | Susi Lehtola <jussilehtola at fedoraproject dot org> - 0.3.0-3 | - Removed explicit requires. |
| 2024-09-02 | Susi Lehtola <jussilehtola at fedoraproject dot org> - 0.3.0-2 | - Review fixes. |
| 2024-08-28 | Susi Lehtola <jussilehtola at fedoraproject dot org> - 0.3.0-1 | - First release. |
Dependencies
- python3 = 3.13
- python3-msgpack >= 1
- python3-numpy >= 1.20
- python3-qcelemental >= 0.20
- python3-qcengine >= 0.20
Provides
- python-optking
- python3-optking
- python3.13-optking
- python3.13dist(optking)
- python3dist(optking)
Files
- usr/
- lib/
- python3.13/
- site-packages/
- OptKing-0.3.0.dist-info/
- INSTALLER
- LICENSE
- METADATA
- WHEEL
- top_level.txt
- optking/
- IRCdata.py
- IRCfollowing.py
- __init__.py
- __pycache__/
- IRCdata.cpython-313.opt-1.pyc
- IRCdata.cpython-313.pyc
- IRCfollowing.cpython-313.opt-1.pyc
- IRCfollowing.cpython-313.pyc
- __init__.cpython-313.opt-1.pyc
- __init__.cpython-313.pyc
- _version.cpython-313.opt-1.pyc
- _version.cpython-313.pyc
- addIntcos.cpython-313.opt-1.pyc
- addIntcos.cpython-313.pyc
- bend.cpython-313.opt-1.pyc
- bend.cpython-313.pyc
- cart.cpython-313.opt-1.pyc
- cart.cpython-313.pyc
- caseInsensitiveDict.cpython-313.opt-1.pyc
- caseInsensitiveDict.cpython-313.pyc
- compute_wrappers.cpython-313.opt-1.pyc
- compute_wrappers.cpython-313.pyc
- convcheck.cpython-313.opt-1.pyc
- convcheck.cpython-313.pyc
- dimerfrag.cpython-313.opt-1.pyc
- dimerfrag.cpython-313.pyc
- displace.cpython-313.opt-1.pyc
- displace.cpython-313.pyc
- exceptions.cpython-313.opt-1.pyc
- exceptions.cpython-313.pyc
- frag.cpython-313.opt-1.pyc
- frag.cpython-313.pyc
- hessian.cpython-313.opt-1.pyc
- hessian.cpython-313.pyc
- history.cpython-313.opt-1.pyc
- history.cpython-313.pyc
- intcosMisc.cpython-313.opt-1.pyc
- intcosMisc.cpython-313.pyc
- linearAlgebra.cpython-313.opt-1.pyc
- linearAlgebra.cpython-313.pyc
- linesearch.cpython-313.opt-1.pyc
- linesearch.cpython-313.pyc
- lj_functions.cpython-313.opt-1.pyc
- lj_functions.cpython-313.pyc
- loggingconfig.cpython-313.opt-1.pyc
- loggingconfig.cpython-313.pyc
- misc.cpython-313.opt-1.pyc
- misc.cpython-313.pyc
- molsys.cpython-313.opt-1.pyc
- molsys.cpython-313.pyc
- oofp.cpython-313.opt-1.pyc
- oofp.cpython-313.pyc
- opt_helper.cpython-313.opt-1.pyc
- opt_helper.cpython-313.pyc
- optimize.cpython-313.opt-1.pyc
- optimize.cpython-313.pyc
- optparams.cpython-313.opt-1.pyc
- optparams.cpython-313.pyc
- optwrapper.cpython-313.opt-1.pyc
- optwrapper.cpython-313.pyc
- orient.cpython-313.opt-1.pyc
- orient.cpython-313.pyc
- printTools.cpython-313.opt-1.pyc
- printTools.cpython-313.pyc
- simple.cpython-313.opt-1.pyc
- simple.cpython-313.pyc
- stepAlgorithms.cpython-313.opt-1.pyc
- stepAlgorithms.cpython-313.pyc
- stre.cpython-313.opt-1.pyc
- stre.cpython-313.pyc
- testB.cpython-313.opt-1.pyc
- testB.cpython-313.pyc
- tors.cpython-313.opt-1.pyc
- tors.cpython-313.pyc
- v3d.cpython-313.opt-1.pyc
- v3d.cpython-313.pyc
- _version.py
- addIntcos.py
- bend.py
- cart.py
- caseInsensitiveDict.py
- compute_wrappers.py
- convcheck.py
- dimerfrag.py
- displace.py
- exceptions.py
- frag.py
- hessian.py
- history.py
- intcosMisc.py
- linearAlgebra.py
- linesearch.py
- lj_functions.py
- loggingconfig.py
- misc.py
- molsys.py
- oofp.py
- opt_helper.py
- optimize.py
- optparams.py
- optwrapper.py
- orient.py
- printTools.py
- simple.py
- stepAlgorithms.py
- stre.py
- testB.py
- tests/
- __init__.py
- __pycache__/
- __init__.cpython-313.opt-1.pyc
- __init__.cpython-313.pyc
- conftest.cpython-313.opt-1.pyc
- conftest.cpython-313.pyc
- psi4_helper.cpython-313.opt-1.pyc
- psi4_helper.cpython-313.pyc
- test_2_hessians.cpython-313.opt-1.pyc
- test_2_hessians.cpython-313.pyc
- test_atom.cpython-313.opt-1.pyc
- test_atom.cpython-313.pyc
- test_atom_stepwise.cpython-313.opt-1.pyc
- test_atom_stepwise.cpython-313.pyc
- test_auxiliary_bonds.cpython-313.opt-1.pyc
- test_auxiliary_bonds.cpython-313.pyc
- test_ccsd_g_opt.cpython-313.opt-1.pyc
- test_ccsd_g_opt.cpython-313.pyc
- test_conjugate.cpython-313.opt-1.pyc
- test_conjugate.cpython-313.pyc
- test_dcft_g_opt.cpython-313.opt-1.pyc
- test_dcft_g_opt.cpython-313.pyc
- test_deriv_transforms.cpython-313.opt-1.pyc
- test_deriv_transforms.cpython-313.pyc
- test_dimers_Bmat.cpython-313.opt-1.pyc
- test_dimers_Bmat.cpython-313.pyc
- test_dimers_benzene_pes.cpython-313.opt-1.pyc
- test_dimers_benzene_pes.cpython-313.pyc
- test_dimers_h2o.cpython-313.opt-1.pyc
- test_dimers_h2o.cpython-313.pyc
- test_dimers_mt_tyr_Rscan.cpython-313.opt-1.pyc
- test_dimers_mt_tyr_Rscan.cpython-313.pyc
- test_dimers_mt_tyr_frozen_orientation.cpython-313.opt-1.pyc
- test_dimers_mt_tyr_frozen_orientation.cpython-313.pyc
- test_dimers_ne2.cpython-313.opt-1.pyc
- test_dimers_ne2.cpython-313.pyc
- test_dimers_orient.cpython-313.opt-1.pyc
- test_dimers_orient.cpython-313.pyc
- test_frozen_cart_and_backstep.cpython-313.opt-1.pyc
- test_frozen_cart_and_backstep.cpython-313.pyc
- test_frozen_internals.cpython-313.opt-1.pyc
- test_frozen_internals.cpython-313.pyc
- test_g_convergence.cpython-313.opt-1.pyc
- test_g_convergence.cpython-313.pyc
- test_hbond.cpython-313.opt-1.pyc
- test_hbond.cpython-313.pyc
- test_hf_g_keywords.cpython-313.opt-1.pyc
- test_hf_g_keywords.cpython-313.pyc
- test_hf_g_opt.cpython-313.opt-1.pyc
- test_hf_g_opt.cpython-313.pyc
- test_hooh_ext_force.cpython-313.opt-1.pyc
- test_hooh_ext_force.cpython-313.pyc
- test_irc_hooh.cpython-313.opt-1.pyc
- test_irc_hooh.cpython-313.pyc
- test_jsoninput.cpython-313.opt-1.pyc
- test_jsoninput.cpython-313.pyc
- test_linesearch.cpython-313.opt-1.pyc
- test_linesearch.cpython-313.pyc
- test_lj.cpython-313.opt-1.pyc
- test_lj.cpython-313.pyc
- test_methimazole.cpython-313.opt-1.pyc
- test_methimazole.cpython-313.pyc
- test_mp2_g_opt.cpython-313.opt-1.pyc
- test_mp2_g_opt.cpython-313.pyc
- test_nearlinear_dft_opt.cpython-313.opt-1.pyc
- test_nearlinear_dft_opt.cpython-313.pyc
- test_oofp.cpython-313.opt-1.pyc
- test_oofp.cpython-313.pyc
- test_openshell.cpython-313.opt-1.pyc
- test_openshell.cpython-313.pyc
- test_opt2_allene.cpython-313.opt-1.pyc
- test_opt2_allene.cpython-313.pyc
- test_opt5-ch2.cpython-313.opt-1.pyc
- test_opt5-ch2.cpython-313.pyc
- test_opthelper.cpython-313.opt-1.pyc
- test_opthelper.cpython-313.pyc
- test_optimization_input.cpython-313.opt-1.pyc
- test_optimization_input.cpython-313.pyc
- test_ranged_internals.cpython-313.opt-1.pyc
- test_ranged_internals.cpython-313.pyc
- test_scsmp2_opt.cpython-313.opt-1.pyc
- test_scsmp2_opt.cpython-313.pyc
- test_sf4_quasilinear.cpython-313.opt-1.pyc
- test_sf4_quasilinear.cpython-313.pyc
- test_step_types.cpython-313.opt-1.pyc
- test_step_types.cpython-313.pyc
- test_trimers_h2o.cpython-313.opt-1.pyc
- test_trimers_h2o.cpython-313.pyc
- test_ts_opt.cpython-313.opt-1.pyc
- test_ts_opt.cpython-313.pyc
- conftest.py
- json_betapinene.json
- json_h2o.json
- json_hooh_frozen.json
- json_lif_cp.json
- json_lif_nocp.json
- psi4_helper.py
- psi4inputs/
- __init__.py
- __pycache__/
- __init__.cpython-313.opt-1.pyc
- __init__.cpython-313.pyc
- psiAPIversions/
- __init__.py
- __pycache__/
- __init__.cpython-313.opt-1.pyc
- __init__.cpython-313.pyc
- dimer-h2o-c6h6.cpython-313.opt-1.pyc
- dimer-h2o-c6h6.cpython-313.pyc
- dimer-h2o.cpython-313.opt-1.pyc
- dimer-h2o.cpython-313.pyc
- dimer-ne2.cpython-313.opt-1.pyc
- dimer-ne2.cpython-313.pyc
- froz-dimer-h2o.cpython-313.opt-1.pyc
- froz-dimer-h2o.cpython-313.pyc
- dimer-h2o-c6h6.py
- dimer-h2o.py
- dimer-ne2.py
- froz-dimer-h2o.py
- test_2_hessians.py
- test_atom.py
- test_atom_stepwise.py
- test_auxiliary_bonds.py
- test_ccsd_g_opt.py
- test_conjugate.py
- test_dcft_g_opt.py
- test_deriv_transforms.py
- test_dimers_Bmat.py
- test_dimers_benzene_pes.py
- test_dimers_h2o.py
- test_dimers_mt_tyr_Rscan.py
- test_dimers_mt_tyr_frozen_orientation.py
- test_dimers_ne2.py
- test_dimers_orient.py
- test_frozen_cart_and_backstep.py
- test_frozen_internals.py
- test_g_convergence.py
- test_hbond.py
- test_hf_g_keywords.py
- test_hf_g_opt.py
- test_hooh_ext_force.py
- test_irc_hooh.py
- test_jsoninput.py
- test_linesearch.py
- test_lj.py
- test_methimazole.py
- test_mp2_g_opt.py
- test_nearlinear_dft_opt.py
- test_oofp.py
- test_openshell.py
- test_opt2_allene.py
- test_opt5-ch2.py
- test_opthelper.py
- test_optimization_input.py
- test_ranged_internals.py
- test_scsmp2_opt.py
- test_sf4_quasilinear.py
- test_step_types.py
- test_trimers_h2o.py
- test_ts_opt.py
- utils/
- __init__.py
- __pycache__/
- __init__.cpython-313.opt-1.pyc
- __init__.cpython-313.pyc
- utils.cpython-313.opt-1.pyc
- utils.cpython-313.pyc
- utils.py
- tors.py
- v3d.py
- OptKing-0.3.0.dist-info/
- site-packages/
- python3.13/
- share/
- doc/
- python3-optking/
- README.rst
- python3-optking/
- licenses/
- python3-optking/
- LICENSE
- python3-optking/
- doc/
- lib/
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