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votca-tutorials-2024-1.1 RPM for noarch

From OpenSuSE Tumbleweed for noarch

Name: votca-tutorials Distribution: openSUSE Tumbleweed
Version: 2024 Vendor: openSUSE
Release: 1.1 Build date: Mon Feb 5 05:16:55 2024
Group: Productivity/Scientific/Chemistry Build host: i04-ch2b
Size: 75318086 Source RPM: votca-2024-1.1.src.rpm
Packager: https://bugs.opensuse.org
Url: https://www.votca.org
Summary: Tutorial documentation for VOTCA Coarse Graining Engine
 
VOTCA is a software package which focuses on the analysis of molecular
dynamics data, the development of systematic coarse-graining techniques as
well as methods used for simulating microscopic charge (and exciton) transport
in disordered semiconductors.

This package contains the tutorial documentation and sample data.

Provides

Requires

License

Apache-2.0

Changelog

* Wed Jan 31 2024 Christoph Junghans <junghans@votca.org>
  - Drop python3-espressomd testing dependency, revert once
    gh#espressomd/espresso#4856 is fixed.
* Thu Jan 25 2024 Christoph Junghans <junghans@votca.org>
  - Dropped 1093.patch, merged upstream
    - fix links in README and doc ([gh#votca/votca#1091])
    - fix python shebang to python3 ([gh#votca/votca#1093])
    - Clean-up CI ([gh#votca/votca#1092], [gh#votca/votca#1095])
    - remove reference to old webpage ([gh#votca/votca#1094])
    - fix doc generation without pyxtp ([gh#votca/votca#1097])
    - Do not run gmx tests without libgromacs ([gh#votca/votca#1099])
    - KS-QMMM for single-particle states ([gh#votca/votca#1100])
    - Spin-orbitals from ORCA in QMMM ([gh#votca/votca#1101])
    - better unit test for DFT embedding ([gh#votca/votca#1102])
  - Update to 2024
* Thu Nov 16 2023 Christoph Junghans <junghans@votca.org>
  - Drop 1083.patch - merged upstream
  - Add 1093.patch from upstream to fix python shebang
  - Update to 2023
    - fix pyxtp option restart ([gh#votca/votca#1074])
    - fix Changelog check ([gh#votca/votca#1070])
    - add python bindings for xtp ([gh#votca/votca#1061])
    - replaced pointers in MD2QM mapping ([gh#votca/votca#1075])
    - fixed typo in esp2multipole option ([gh#votca/votca#1076])
    - update MKL detection to MKL config ([gh#votca/votca#1053])
    - remove geometry optimization ([gh#votca/votca#1077])
    - remove all references to old pdf manual ([gh#votca/votca#1081])
    - replaced deprecated boost::progress headers ([gh#votca/votca#1083])
    - drop intel classic builds from CI ([gh#votca/votca#1085])
    - disable some libint2 warning and CI clean up ([gh#votca/votca#1088])
    - fix population analysis for embedded DFT ([gh#votca/votca#1089])
    - fix pyxtp xtp-tutorials ([gh#votca/votca#1090])
    - add note on gmx build for install ([gh#votca/votca#1052])
    - fix typos in esp2multipole options ([gh#votca/votca#1054])
    - Used sharedable lock in xtp ([gh#votca/votca#1057])
    - Make votca tests compile without OpenMP ([gh#votca/votca#1065])
    - increase tolerance for diabatization test ([gh#votca/votca#1039],
      [gh#votca/votca#1043])
    - removed boost::filesystem  ([gh#votca/votca#1041])
    - clean up C++ defines ([gh#votca/votca#1044])
    - drop gmx-2022 builds from CI ([gh#votca/votca#1046])
    - update ccaching in CI ([gh#votca/votca#1048], [gh#votca/votca#1050])
    - add support for gmx-2023 api ([gh#votca/votca#1059])
    - updated formatting ([gh#votca/votca#1062])
    - remove stable branch workflow ([gh#votca/votca#1066])
    - Refactor changelog actions ([gh#votca/votca#1068])
    - fix CI build with icpx ([gh#votca/votca#1018])
    - implemented projection-based DFT embedding ([gh#votca/votca#964])
    - Added LMO energy output and cube file generation ([gh#votca/votca#970])
    - fix typos in csg-tutorials xml files ([gh#votca/votca#980])
    - unitary optimization for localization of orbitals ([gh#votca/votca#971])
    - separate option for density max convergence tolerance in qmmm
      ([gh#votca/votca#987])
    - Correct ECP charges added in Orca Molden reader ([gh#votca/votca#990])
    - Implemented truncated basis for embedded DFT ([gh#votca/votca#991])
    - Implemented ER diabatization for BSE ([gh#votca/votca#988])
    - update esp++ spce tutorial to py3 ([gh#votca/votca#997])
    - Truncated GW-in-DFT embedded in static/polar MM implemeted
      ([gh#votca/votca#1003])
    - reducing XTP tutorial size ([gh#votca/votca#1020], [gh#votca/votca#1025])
    - Clean up 3body Stillinger-Weber implement, docs and tutorial
      ([gh#votca/votca#1012])
    - fixed options handling in xtp_autogen_mapping ([gh#votca/votca#1024])
    - Major CMake refactor ([gh#votca/votca#950], [gh#votca/votca#1022])
    - Fix all doxygen warnings ([gh#votca/votca#1026])
    - basis and auxbasis are written to QMMM checkpoint file
      ([gh#votca/votca#1030])
    - iterations_max can now be zero ([gh#votca/votca#1033])
    - add an XML check to csg_inverse ([gh#votca/votca#1031])
    - fix propane/imc and add propane/imc-ibiintra to csg-tutorials
      ([gh#votca/votca#821])
* Mon Nov 13 2023 Christoph Junghans <junghans@votca.org>
  - Add 1083.patch to fix build with boost-1.82
* Mon Jan 02 2023 Christoph Junghans <junghans@votca.org>
  - don't use mpi gromacs on ix86
* Wed Dec 21 2022 Christoph Junghans <junghans@votca.org>
  - Update to 2022.1
    - fix PROJECT_VERSION in subdirs ([gh#votca/votca#951])
    - make csg_resample and csg_stat spacing consistent
      ([gh#votca/votca#956])
    - fix build on FreeBSD ([gh#votca/votca#959])
    - update CI container names ([gh#votca/votca#961])
    - Fix gw quadrature scheme ([gh#votca/votca#967])
    - update install guide for spack ([gh#votca/votca#972],
      [gh#votca/votca#974])
    - drop gmx-2021 builds from CI ([gh#votca/votca#976])
    - update syntax for cmake 3.23 ([gh#votca/votca#978])
    - fix CI build on Ubuntu ([gh#votca/votca#981])
    - fix CI builds with icpx ([gh#votca/votca#984],
      [gh#votca/votca#1004])
    - fix CI builds with ESPResSo 4.2.0 ([gh#votca/votca#993])
    - fix localization issue ([gh#votca/votca#998],
      [gh#votca/votca#1000])
    - update github actions to new versions ([gh#votca/votca#1007],
      [gh#votca/votca#1013])
* Thu Dec 15 2022 Guillaume GARDET <guillaume.gardet@opensuse.org>
  - Disable gromacs on 32-bit arm since it is missing
  - Do not requires libint when xtp is disabled
* Wed Dec 07 2022 Stefan Brüns <stefan.bruens@rwth-aachen.de>
  - Adjust constraints to avoid rejecting too many workers, enable
    parallel builds with limit_build.
  - Clean up specfile, remove obsolete __DATE__ mangling.
* Fri Jul 29 2022 Christoph Junghans <junghans@votca.org>
  - only use python3-epressomd for testing on x86_64
* Sun Jan 16 2022 Christoph Junghans <junghans@votca.org>
  - Update to 2022
    - fix some icpc warnings ([gh#votca/votca#934])
    - only check for pytest if testing is enabled
      ([gh#votca/votca#930])
    - exclude some builds from CI ([gh#votca/votca#940],
      [gh#votca/votca#942], [gh#votca/votca#944],
      [gh#votca/votca#945])
    - update interface documentation ([gh#votca/votca#939])
    - update install guide for binary packages
      ([gh#votca/votca#936])
    - fixed sigma plot options passing ([gh#votca/votca#943])
* Sun Dec 19 2021 Christoph Junghans <junghans@votca.org>
  - Also obsoletes votca-csg-apps
* Thu Dec 16 2021 Christoph Junghans <junghans@votca.org>
  - Update to 2022-rc.2
    - fix iqm merge orbitals command ([gh#votca/votca#907])
    - fix bug in basisset serialization that caused wrong Vxc values
      in GW ([gh#votca/votca#910])
    - update performance compilation info ([gh#votca/votca#911])
    - license for monorepo and all license files rst -> plain text
      ([gh#votca/votca#912], [gh#votca/votca#913])
    - use python3 in xtp-tutorials ([gh#votca/votca#917])
    - bump required boost version to 1.71 ([gh#votca/votca#915],
      [gh#votca/votca#916])
    - clean up NOTICE files ([gh#votca/votca#919])
    - rm PYTHON_INSTDIR from VOTCARC ([gh#votca/votca#924])
    - update citation in xtp README ([gh#votca/votca#925])
    - fix install permission of tutorials ([gh#votca/votca#926])-
* Mon Dec 06 2021 Christoph Junghans <junghans@votca.org>
  - Merge votca-{tools,csg,xtp} into one package

Files

/usr/share/votca/csg-tutorials
/usr/share/votca/csg-tutorials/LJ1-LJ2
/usr/share/votca/csg-tutorials/LJ1-LJ2/imc
/usr/share/votca/csg-tutorials/LJ1-LJ2/imc/LJ1-LJ1.dist.tgt
/usr/share/votca/csg-tutorials/LJ1-LJ2/imc/LJ1-LJ2.dist.tgt
/usr/share/votca/csg-tutorials/LJ1-LJ2/imc/LJ2-LJ2.dist.tgt
/usr/share/votca/csg-tutorials/LJ1-LJ2/imc/conf.gro
/usr/share/votca/csg-tutorials/LJ1-LJ2/imc/grompp.mdp
/usr/share/votca/csg-tutorials/LJ1-LJ2/imc/index.ndx
/usr/share/votca/csg-tutorials/LJ1-LJ2/imc/run.sh
/usr/share/votca/csg-tutorials/LJ1-LJ2/imc/settings.xml
/usr/share/votca/csg-tutorials/LJ1-LJ2/imc/settings_pre.xml
/usr/share/votca/csg-tutorials/LJ1-LJ2/imc/svd.py
/usr/share/votca/csg-tutorials/LJ1-LJ2/imc/table.xvg
/usr/share/votca/csg-tutorials/LJ1-LJ2/imc/topol.top
/usr/share/votca/csg-tutorials/README.rst
/usr/share/votca/csg-tutorials/hexane
/usr/share/votca/csg-tutorials/hexane/atomistic
/usr/share/votca/csg-tutorials/hexane/atomistic/Extract_Energies.sh
/usr/share/votca/csg-tutorials/hexane/atomistic/boltzmann_cmds
/usr/share/votca/csg-tutorials/hexane/atomistic/conf.gro
/usr/share/votca/csg-tutorials/hexane/atomistic/grompp.mdp
/usr/share/votca/csg-tutorials/hexane/atomistic/hexane.xml
/usr/share/votca/csg-tutorials/hexane/atomistic/run.sh
/usr/share/votca/csg-tutorials/hexane/atomistic/run_Boltzmann.sh
/usr/share/votca/csg-tutorials/hexane/atomistic/settings.xml
/usr/share/votca/csg-tutorials/hexane/atomistic/topol.top
/usr/share/votca/csg-tutorials/hexane/force_matching
/usr/share/votca/csg-tutorials/hexane/force_matching/fmatch.xml
/usr/share/votca/csg-tutorials/hexane/force_matching/hexane.xml
/usr/share/votca/csg-tutorials/hexane/force_matching/run.sh
/usr/share/votca/csg-tutorials/hexane/hybrid_force_matching
/usr/share/votca/csg-tutorials/hexane/hybrid_force_matching/Extract_Energies.sh
/usr/share/votca/csg-tutorials/hexane/hybrid_force_matching/README
/usr/share/votca/csg-tutorials/hexane/hybrid_force_matching/fmatch.xml
/usr/share/votca/csg-tutorials/hexane/hybrid_force_matching/hexane.xml
/usr/share/votca/csg-tutorials/hexane/hybrid_force_matching/run.sh
/usr/share/votca/csg-tutorials/hexane/hybrid_force_matching/topol.top
/usr/share/votca/csg-tutorials/hexane/ibi_all
/usr/share/votca/csg-tutorials/hexane/ibi_all/A-A.dist.tgt
/usr/share/votca/csg-tutorials/hexane/ibi_all/A-B.dist.tgt
/usr/share/votca/csg-tutorials/hexane/ibi_all/B-B.dist.tgt
/usr/share/votca/csg-tutorials/hexane/ibi_all/Extract_Energies.sh
/usr/share/votca/csg-tutorials/hexane/ibi_all/angle.dist.tgt
/usr/share/votca/csg-tutorials/hexane/ibi_all/bond.dist.tgt
/usr/share/votca/csg-tutorials/hexane/ibi_all/conf.gro
/usr/share/votca/csg-tutorials/hexane/ibi_all/grompp.mdp
/usr/share/votca/csg-tutorials/hexane/ibi_all/hexane_cg.xml
/usr/share/votca/csg-tutorials/hexane/ibi_all/index.ndx
/usr/share/votca/csg-tutorials/hexane/ibi_all/run.sh
/usr/share/votca/csg-tutorials/hexane/ibi_all/settings.xml
/usr/share/votca/csg-tutorials/hexane/ibi_all/table.xvg
/usr/share/votca/csg-tutorials/hexane/ibi_all/topol.top
/usr/share/votca/csg-tutorials/hexane/ibi_nonbonded
/usr/share/votca/csg-tutorials/hexane/ibi_nonbonded/A-A.dist.tgt
/usr/share/votca/csg-tutorials/hexane/ibi_nonbonded/A-B.dist.tgt
/usr/share/votca/csg-tutorials/hexane/ibi_nonbonded/B-B.dist.tgt
/usr/share/votca/csg-tutorials/hexane/ibi_nonbonded/Extract_Energies.sh
/usr/share/votca/csg-tutorials/hexane/ibi_nonbonded/angle.xml
/usr/share/votca/csg-tutorials/hexane/ibi_nonbonded/boltzmann_cmds
/usr/share/votca/csg-tutorials/hexane/ibi_nonbonded/bond.xml
/usr/share/votca/csg-tutorials/hexane/ibi_nonbonded/conf.gro
/usr/share/votca/csg-tutorials/hexane/ibi_nonbonded/grompp.mdp
/usr/share/votca/csg-tutorials/hexane/ibi_nonbonded/index.ndx
/usr/share/votca/csg-tutorials/hexane/ibi_nonbonded/run.sh
/usr/share/votca/csg-tutorials/hexane/ibi_nonbonded/run_Boltzmann.sh
/usr/share/votca/csg-tutorials/hexane/ibi_nonbonded/settings.xml
/usr/share/votca/csg-tutorials/hexane/ibi_nonbonded/table.xvg
/usr/share/votca/csg-tutorials/hexane/ibi_nonbonded/table_a1.xvg
/usr/share/votca/csg-tutorials/hexane/ibi_nonbonded/table_b1.xvg
/usr/share/votca/csg-tutorials/hexane/ibi_nonbonded/topol.top
/usr/share/votca/csg-tutorials/methanol
/usr/share/votca/csg-tutorials/methanol-water
/usr/share/votca/csg-tutorials/methanol-water/X_0.062
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/atomistic
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/atomistic/conf.gro
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/atomistic/grompp.mdp
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/atomistic/methanol.xml
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/atomistic/methanol_opls.itp
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/atomistic/run.sh
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/atomistic/settings.xml
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/atomistic/topol.top
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/atomistic/water.xml
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/re
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/re/ME-ME.aa.rdf
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/re/ME-ME.param.init
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/re/ME-WT.aa.rdf
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/re/ME-WT.param.init
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/re/WT-WT.aa.rdf
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/re/WT-WT.param.init
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/re/conf.gro
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/re/grompp.mdp
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/re/index.ndx
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/re/run.sh
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/re/settings.xml
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/re/table.xvg
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/re/topol.top
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/simplex
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/simplex/ME-ME.aa.rdf
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/simplex/ME-ME.simplex.in
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/simplex/ME-WT.aa.rdf
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/simplex/ME-WT.simplex.in
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/simplex/WT-WT.aa.rdf
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/simplex/WT-WT.simplex.in
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/simplex/conf.gro
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/simplex/function_CKDg_ME_ME.in
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/simplex/function_CKDg_ME_WT.in
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/simplex/function_CKDg_WT_WT.in
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/simplex/function_rdf_weight.in
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/simplex/grompp.mdp
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/simplex/grompp.prep.mdp
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/simplex/index.ndx
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/simplex/run.sh
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/simplex/settings.xml
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/simplex/table.xvg
/usr/share/votca/csg-tutorials/methanol-water/X_0.062/simplex/topol.top
/usr/share/votca/csg-tutorials/methanol-water/X_0.5
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/atomistic
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/atomistic/conf.gro
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/atomistic/grompp.mdp
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/atomistic/methanol.xml
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/atomistic/methanol_opls.itp
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/atomistic/run.sh
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/atomistic/settings.xml
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/atomistic/topol.top
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/atomistic/water.xml
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/re
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/re/ME-ME.aa.rdf
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/re/ME-ME.param.init
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/re/ME-WT.aa.rdf
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/re/ME-WT.param.init
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/re/WT-WT.aa.rdf
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/re/WT-WT.param.init
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/re/conf.gro
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/re/grompp.mdp
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/re/index.ndx
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/re/run.sh
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/re/settings.xml
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/re/table.xvg
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/re/topol.top
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/simplex
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/simplex/ME-ME.aa.rdf
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/simplex/ME-ME.simplex.in
/usr/share/votca/csg-tutorials/methanol-water/X_0.5/simplex/ME-WT.aa.rdf
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Fabrice Bellet, Sat Mar 30 23:40:51 2024