python3-optking (0.5.0-1)
Details
Core information at a glance
- Distribution
- debian
- Origin
- debian-sid
- Repository
- https://deb.debian.org/debian
- Codename
- sid
- Component
- main
- Source
- optking
- Architecture
- s390x
- Section
- python
- Priority
- optional
- Maintainer
- Debichem Team <[email protected]>
Size & integrity
Byte sizes and integrity verification
- Installed size
- 991 B
- Size expected
- 164.7 kB
- Size actual
- 164.7 kB
- Size match
Dependencies
Required package dependencies
Suggested packages
Recommended additional packages
- None
Description
Molecular geometry optimization program
Tags
Package classification tags
None
Checksums
Hash values and integrity verification status
| Type | Actual | Match |
|---|---|---|
| MD5 | 5ab6dfbc…eb9f6aa4 | |
| SHA-1 | db6c96a4…191d5976 | |
| SHA-256 | b4682878…1aca8427 | |
| SHA-512 | a0aa2537…ce5f3d40 |
Contents
Files and directories included
. usr usr/lib usr/lib/python3 usr/lib/python3/dist-packages usr/lib/python3/dist-packages/optking usr/lib/python3/dist-packages/optking/IRCdata.py usr/lib/python3/dist-packages/optking/IRCfollowing.py usr/lib/python3/dist-packages/optking/__init__.py usr/lib/python3/dist-packages/optking/_version.py usr/lib/python3/dist-packages/optking/addIntcos.py usr/lib/python3/dist-packages/optking/bend.py usr/lib/python3/dist-packages/optking/cart.py usr/lib/python3/dist-packages/optking/caseInsensitiveDict.py usr/lib/python3/dist-packages/optking/compute_wrappers.py usr/lib/python3/dist-packages/optking/convcheck.py usr/lib/python3/dist-packages/optking/dimerfrag.py usr/lib/python3/dist-packages/optking/displace.py usr/lib/python3/dist-packages/optking/exceptions.py usr/lib/python3/dist-packages/optking/frag.py usr/lib/python3/dist-packages/optking/hessian.py usr/lib/python3/dist-packages/optking/history.py usr/lib/python3/dist-packages/optking/intcosMisc.py usr/lib/python3/dist-packages/optking/linearAlgebra.py usr/lib/python3/dist-packages/optking/linesearch.py usr/lib/python3/dist-packages/optking/lj_functions.py usr/lib/python3/dist-packages/optking/loggingconfig.py usr/lib/python3/dist-packages/optking/misc.py usr/lib/python3/dist-packages/optking/molsys.py usr/lib/python3/dist-packages/optking/oofp.py usr/lib/python3/dist-packages/optking/opt_helper.py usr/lib/python3/dist-packages/optking/optimize.py usr/lib/python3/dist-packages/optking/optwrapper.py usr/lib/python3/dist-packages/optking/orient.py usr/lib/python3/dist-packages/optking/printTools.py usr/lib/python3/dist-packages/optking/simple.py usr/lib/python3/dist-packages/optking/stepAlgorithms.py usr/lib/python3/dist-packages/optking/stre.py usr/lib/python3/dist-packages/optking/testB.py usr/lib/python3/dist-packages/optking/tests usr/lib/python3/dist-packages/optking/tests/CH5_irc_coords.json usr/lib/python3/dist-packages/optking/tests/__init__.py usr/lib/python3/dist-packages/optking/tests/conftest.py usr/lib/python3/dist-packages/optking/tests/json_betapinene.json usr/lib/python3/dist-packages/optking/tests/json_betapinene.v2.json usr/lib/python3/dist-packages/optking/tests/json_h2o.json usr/lib/python3/dist-packages/optking/tests/json_h2o.v2.json usr/lib/python3/dist-packages/optking/tests/json_hooh_frozen.json usr/lib/python3/dist-packages/optking/tests/json_hooh_frozen.v2.json usr/lib/python3/dist-packages/optking/tests/json_lif_cp.json usr/lib/python3/dist-packages/optking/tests/json_lif_cp.v2.json usr/lib/python3/dist-packages/optking/tests/json_lif_nocp.json usr/lib/python3/dist-packages/optking/tests/json_lif_nocp.v2.json usr/lib/python3/dist-packages/optking/tests/psi4_helper.py usr/lib/python3/dist-packages/optking/tests/psi4inputs usr/lib/python3/dist-packages/optking/tests/psi4inputs/__init__.py usr/lib/python3/dist-packages/optking/tests/psi4inputs/psiAPIversions usr/lib/python3/dist-packages/optking/tests/psi4inputs/psiAPIversions/__init__.py usr/lib/python3/dist-packages/optking/tests/psi4inputs/psiAPIversions/dimer-h2o-c6h6.py usr/lib/python3/dist-packages/optking/tests/psi4inputs/psiAPIversions/dimer-h2o.py usr/lib/python3/dist-packages/optking/tests/psi4inputs/psiAPIversions/dimer-ne2.py usr/lib/python3/dist-packages/optking/tests/psi4inputs/psiAPIversions/froz-dimer-h2o.py usr/lib/python3/dist-packages/optking/tests/test_2_hessians.py usr/lib/python3/dist-packages/optking/tests/test_atom.py usr/lib/python3/dist-packages/optking/tests/test_atom_stepwise.py usr/lib/python3/dist-packages/optking/tests/test_auxiliary_bonds.py usr/lib/python3/dist-packages/optking/tests/test_ccsd_g_opt.py usr/lib/python3/dist-packages/optking/tests/test_conjugate.py usr/lib/python3/dist-packages/optking/tests/test_data usr/lib/python3/dist-packages/optking/tests/test_data/CH5_irc_ref.json usr/lib/python3/dist-packages/optking/tests/test_data/irc_history.json usr/lib/python3/dist-packages/optking/tests/test_data/opt_history.json usr/lib/python3/dist-packages/optking/tests/test_dcft_g_opt.py usr/lib/python3/dist-packages/optking/tests/test_deriv_transforms.py usr/lib/python3/dist-packages/optking/tests/test_dimers_Bmat.py usr/lib/python3/dist-packages/optking/tests/test_dimers_benzene_pes.py usr/lib/python3/dist-packages/optking/tests/test_dimers_h2o.py usr/lib/python3/dist-packages/optking/tests/test_dimers_mt_tyr_Rscan.py usr/lib/python3/dist-packages/optking/tests/test_dimers_mt_tyr_frozen_orientation.py usr/lib/python3/dist-packages/optking/tests/test_dimers_ne2.py usr/lib/python3/dist-packages/optking/tests/test_dimers_orient.py usr/lib/python3/dist-packages/optking/tests/test_frozen_cart_and_backstep.py usr/lib/python3/dist-packages/optking/tests/test_frozen_internals.py usr/lib/python3/dist-packages/optking/tests/test_g_convergence.py usr/lib/python3/dist-packages/optking/tests/test_hbond.py usr/lib/python3/dist-packages/optking/tests/test_hf_g_keywords.py usr/lib/python3/dist-packages/optking/tests/test_hf_g_opt.py usr/lib/python3/dist-packages/optking/tests/test_hooh_ext_force.py usr/lib/python3/dist-packages/optking/tests/test_irc.py usr/lib/python3/dist-packages/optking/tests/test_irc_hooh.py usr/lib/python3/dist-packages/optking/tests/test_jsoninput.py usr/lib/python3/dist-packages/optking/tests/test_linesearch.py usr/lib/python3/dist-packages/optking/tests/test_lj.py usr/lib/python3/dist-packages/optking/tests/test_methimazole.py usr/lib/python3/dist-packages/optking/tests/test_mol_input.py usr/lib/python3/dist-packages/optking/tests/test_mp2_g_opt.py usr/lib/python3/dist-packages/optking/tests/test_nearlinear_dft_opt.py usr/lib/python3/dist-packages/optking/tests/test_oofp.py usr/lib/python3/dist-packages/optking/tests/test_openshell.py usr/lib/python3/dist-packages/optking/tests/test_opt2_allene.py usr/lib/python3/dist-packages/optking/tests/test_opt5-ch2.py usr/lib/python3/dist-packages/optking/tests/test_opthelper.py usr/lib/python3/dist-packages/optking/tests/test_optimization_input.py usr/lib/python3/dist-packages/optking/tests/test_options.py usr/lib/python3/dist-packages/optking/tests/test_ranged_internals.py usr/lib/python3/dist-packages/optking/tests/test_scsmp2_opt.py usr/lib/python3/dist-packages/optking/tests/test_sf4_quasilinear.py usr/lib/python3/dist-packages/optking/tests/test_step_types.py usr/lib/python3/dist-packages/optking/tests/test_trajectories.py usr/lib/python3/dist-packages/optking/tests/test_trimers_h2o.py usr/lib/python3/dist-packages/optking/tests/test_ts_opt.py usr/lib/python3/dist-packages/optking/tests/test_validation.py usr/lib/python3/dist-packages/optking/tests/utils usr/lib/python3/dist-packages/optking/tests/utils/__init__.py usr/lib/python3/dist-packages/optking/tests/utils/utils.py usr/lib/python3/dist-packages/optking/tors.py usr/lib/python3/dist-packages/optking/v1 usr/lib/python3/dist-packages/optking/v1/optparams.py usr/lib/python3/dist-packages/optking/v2 usr/lib/python3/dist-packages/optking/v2/optparams.py usr/lib/python3/dist-packages/optking/v3d.py usr/lib/python3/dist-packages/optking-0.5.0.dist-info usr/lib/python3/dist-packages/optking-0.5.0.dist-info/INSTALLER usr/lib/python3/dist-packages/optking-0.5.0.dist-info/METADATA usr/lib/python3/dist-packages/optking-0.5.0.dist-info/WHEEL usr/lib/python3/dist-packages/optking-0.5.0.dist-info/top_level.txt usr/share usr/share/doc usr/share/doc/python3-optking usr/share/doc/python3-optking/README.rst.gz usr/share/doc/python3-optking/changelog.Debian.gz usr/share/doc/python3-optking/copyright