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votca-csg-tutorials-1.6.4-bp156.3.9 RPM for noarch

From OpenSuSE Leap 15.6 for noarch

Name: votca-csg-tutorials Distribution: SUSE Linux Enterprise 15 SP6
Version: 1.6.4 Vendor: openSUSE
Release: bp156.3.9 Build date: Mon May 13 19:35:50 2024
Group: Productivity/Scientific/Chemistry Build host: i03-ch1a
Size: 14509162 Source RPM: votca-csg-1.6.4-bp156.3.9.src.rpm
Packager: https://bugs.opensuse.org
Url: http://www.votca.org
Summary: Tutorial documentation for VOTCA Coarse Graining Engine
 
Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) is
a package to reduce the amount of routine work when doing systematic
coarse-graining of various systems. The core is written in C++.

This package contains the tutorial documentation and sample data.

Provides

Requires

License

Apache-2.0

Changelog

* Tue Jan 12 2021 Christoph Junghans <junghans@votca.org>
  - Update to 1.6.4
    - fix exclusion creation in csg_boltzmann ([gh#votca/csg#624],
      [gh#votca/csg#625])
* Wed Dec 09 2020 Christoph Junghans <junghans@votca.org>
  - Update to 1.6.3
    - fix test dependencies for parallel ctest ([gh#votca/csg#585])
    - fix trigger for gmx-2020 warning in run_gromacs.sh
      ([gh#votca/csg#591])
    - switch to ghcr.io for CI ([gh#votca/csg#595])
    - format code with clang-11 ([gh#votca/csg#605])
    - add gmx2021 builds to CI ([gh#votca/csg#607])
    - remove set-env call from CI ([gh#votca/csg#608])
    - use master .clang-format in format action ([gh#votca/csg#610])
    - strip windows line endings in readers ([gh#votca/csg#614])
* Sat Aug 22 2020 Christoph Junghans <junghans@votca.org>
  - Update to 1.6.2
    - move CI to GitHub Actions ([gh#votca/csg#563],
      [gh#votca/csg#567], [gh#votca/csg#569])
    - add max scaling parameter to pressure correction
      ([gh#votca/csg#565])
    - fix test dependencies for parallel ctest ([gh#votca/csg#573])
    - fix multicomponent imc ([gh#votca/csg#579],
      [gh#votca/csg#581])
* Thu Aug 20 2020 Martin Liška <mliska@suse.cz>
  - Use memoryperjob constraint instead of %limit_build macro.
* Wed Aug 19 2020 Guillaume GARDET <guillaume.gardet@opensuse.org>
  - Increase a little bit REGRESSIONTEST_TOLERANCE to make it pass
    on aarch64
* Mon Jun 22 2020 Christoph Junghans <junghans@votca.org>
  - Update to 1.6.1
    - add support for cma-3 ([gh#votca/csg#158])
    - allow special characters in build directory
      ([gh#votca/csg#521])
    - fix CI on Ubuntu-20.04 ([gh#votca/csg#526])
    - drop support for gmx 2016 ([gh#votca/csg#529],
      [gh#votca/csg#547])
    - fix csg_reupdate and add tests ([gh#votca/csg#525])
    - fix detection of lmp and gmx in cmake ([gh#votca/csg#540])
    - add test for lammpsdata reader ([gh#votca/csg#544])
* Thu Jun 11 2020 Dominique Leuenberger <dimstar@opensuse.org>
  - Move the miscellaneous manpages from the library package to the
    main package. SLPP disallows non-versioned files in the
    shared-library package as it makes them non-parallel installable
    to newer versions. Additionally, the man page does not provide
    information of pure library users (it's a list of what tools form
    the csg tools).
  - have the main package conflict with the old library package
    (libvotca_csg5) that contained the man page.
* Sat Apr 18 2020 Christoph Junghans <junghans@votca.org>
  - Update to 1.6
    - enforce periodic boundaries for dihedrals ([gh#votca/csg#500])
    - add warning about dihedrals ([gh#votca/csg#500])
    - fix typo in option in potential_extrapolate
      ([gh#votca/csg#502])
    - update gmx tab. potential warning ([gh#votca/csg#504])
    - fix exit code with clean for potential_to_lammps.sh
      ([gh#votca/csg#506])
    - remove obsolete link to MKL from cmake ([gh#votca/csg#508])
    - fix build with Gromacs 2021 ([gh#votca/csg#510],
      [gh#votca/csg#511])
    - warn about too long interaction in csg_stat
      ([gh#votca/csg#512])
    - fix testing in postadd_plot.sh ([gh#votca/csg#515])
* Mon Feb 10 2020 Christoph Junghans <junghans@votca.org>
  - Update to 1.6_rc2
    - fix inheritance bug in cmake files ([gh#votca/csg#466])
    - fix build on 32-bit archs ([gh#votca/csg#473])
    - fixed alignment problem in potential class
      ([gh#votca/csg#471])
    - fix h5md reader ([gh#votca/csg#478], [gh#votca/csg#481])
    - added more tests for gmx ([gh#votca/csg#489]) and gmx-2020
      support ([gh#votca/csg#488])
    - add support for txt2tags-3.4 ([gh#votca/csg#491])
    - fix cma seed for testing ([gh#votca/csg#494])
    - remove old doxygen target ([gh#votca/csg#498])
* Thu Dec 05 2019 Christoph Junghans <junghans@votca.org>
  - Update to 1.6_rc1
    * Major CMake refactor
    * Improved file readers
    * Added more tests
    * Added csg_imc_solve, removing octave and python solvers
* Thu Nov 21 2019 Christoph Junghans <junghans@votca.org>
  - Upgrade to 1.5.1
    * bug fixes for gcc-5
    * some bugfixes for the lammps reader
    * support dynamics box size in h5md
    * fix build on CentOs7
* Thu Oct 03 2019 Christoph Junghans <junghans@votca.org>
  - Disabled some test on i585 (comparison fixed in upstream master)
* Thu Sep 12 2019 Christoph Junghans <junghans@votca.org>
  - Disable some more test on i585
* Tue Apr 02 2019 Christoph Junghans <junghans@votca.org>
  - fix build with boost-1.69
* Thu Jan 31 2019 Christoph Junghans <junghans@votca.org>
  - Upgrade to 1.5
    * cmake: only run csg_dump test if bash was found
    * added REGRESSIONTEST_TOLERANCE cmake option
    * added bug fix for memory leak in bead class
    * added topology unit test
    * added support for 3 body distribution
    * allow usage of _ in gmx options
    * support espresso-4.0
    * added LAMMPS data topology reader
    * added LAMMPS dump writer
    * added support for gmx-2019
    * move from gsl to Eigen3
    * added support for running gmx in multidir mode
    * extended pdb reader to read CONECT section
    * reworked perl interface to fix #179
    * make most install locations configureable
    * allow to change pot extrapolation fct for LAMMPS
    * dropped support for gmx-5.1
    * added unit and regression tests
    * details: https://github.com/votca/csg/blob/master/CHANGELOG.md
* Sun Sep 03 2017 junghans@votca.org
  - Upgrade to 1.4.1
    * fix pkg-config files
    * fix build with gmx-2017
    * added CSG_MDRUN_OPTS to run_gromacs.sh
    * table_to_tab.pl: fix forces for LAMMPS
    * csg_inverse: warn users of bug #179
    * run_gromacs.sh: check nstxout-compressed
    * details: https://github.com/votca/csg/blob/master/CHANGELOG.md
* Thu Feb 02 2017 adam.majer@suse.de
  - use individual libboost-*-devel packages instead of boost-devel
* Mon Oct 31 2016 jengelh@inai.de
  - Update descriptions.
* Sat Oct 29 2016 junghans@votca.org
  - Upgrade to 1.4
    * added cibi tutorial and manual section
    * xmltopologyparser: tokenize on \n and \t as well (#195)
    * details: https://github.com/votca/csg/blob/master/CHANGELOG.md
* Tue Sep 27 2016 junghans@votca.org
  - Upgrade to 1.4_rc1
    * switch to c++-11
    * dihedral support in csg_fmatch
    * support for tabulated bond in >=gmx-5
    * added full featured XMLTopologyReader
    * added regularization for IMC
    * changed neighborlist from std::list to std::vector
    * added cibi method
    * lots of reader bug fixes
    * dropped support for gromacs-4 and clean up
    * dropped multi_g_rdf script
    * dropped thermforce iteration method
    * moved h5md reader to hdf5 without c++ api
    * details: https://github.com/votca/csg/blob/master/CHANGELOG.md
* Sun Aug 21 2016 jengelh@inai.de
  - RPM group update
* Fri Aug 19 2016 junghans@votca.org
  - Upgrade to 1.3.1
    * fixed build with >=cmake-3.4
    * details: https://github.com/votca/csg/blob/master/CHANGELOG.md
* Fri Jan 15 2016 junghans@votca.org
  - Upgrade to 1.3
    * re-implemented csg_boltzmann --excl
    * added support for upcoming gromacs 2016
    * details see 1.3 section of:
      https://github.com/votca/csg/blob/master/CHANGELOG.md
      or included CHANGELOG.md file
* Thu Oct 08 2015 junghans@votca.org
  - Upgrade to 1.3_rc1
    * details: https://github.com/votca/csg/blob/master/CHANGELOG.md

Files

/usr/share/doc/packages/votca-csg/examples
/usr/share/doc/packages/votca-csg/examples/CMakeLists.txt
/usr/share/doc/packages/votca-csg/examples/CMakeModules
/usr/share/doc/packages/votca-csg/examples/CMakeModules/FileExists.cmake
/usr/share/doc/packages/votca-csg/examples/CMakeModules/FindCMA.cmake
/usr/share/doc/packages/votca-csg/examples/CMakeModules/FindESPRESSO.cmake
/usr/share/doc/packages/votca-csg/examples/CMakeModules/FindLMP.cmake
/usr/share/doc/packages/votca-csg/examples/CMakeModules/FindMDRUN_MPI.cmake
/usr/share/doc/packages/votca-csg/examples/CMakeModules/cmake_uninstall.cmake.in
/usr/share/doc/packages/votca-csg/examples/LJ1-LJ2
/usr/share/doc/packages/votca-csg/examples/LJ1-LJ2/imc
/usr/share/doc/packages/votca-csg/examples/LJ1-LJ2/imc/LJ1-LJ1.dist.tgt
/usr/share/doc/packages/votca-csg/examples/LJ1-LJ2/imc/LJ1-LJ2.dist.tgt
/usr/share/doc/packages/votca-csg/examples/LJ1-LJ2/imc/LJ2-LJ2.dist.tgt
/usr/share/doc/packages/votca-csg/examples/LJ1-LJ2/imc/conf.gro
/usr/share/doc/packages/votca-csg/examples/LJ1-LJ2/imc/grompp.mdp
/usr/share/doc/packages/votca-csg/examples/LJ1-LJ2/imc/index.ndx
/usr/share/doc/packages/votca-csg/examples/LJ1-LJ2/imc/run.sh
/usr/share/doc/packages/votca-csg/examples/LJ1-LJ2/imc/settings.xml
/usr/share/doc/packages/votca-csg/examples/LJ1-LJ2/imc/settings_pre.xml
/usr/share/doc/packages/votca-csg/examples/LJ1-LJ2/imc/svd.py
/usr/share/doc/packages/votca-csg/examples/LJ1-LJ2/imc/table.xvg
/usr/share/doc/packages/votca-csg/examples/LJ1-LJ2/imc/topol.top
/usr/share/doc/packages/votca-csg/examples/README
/usr/share/doc/packages/votca-csg/examples/guide
/usr/share/doc/packages/votca-csg/examples/guide/README.md
/usr/share/doc/packages/votca-csg/examples/hexane
/usr/share/doc/packages/votca-csg/examples/hexane/atomistic
/usr/share/doc/packages/votca-csg/examples/hexane/atomistic/Extract_Energies.sh
/usr/share/doc/packages/votca-csg/examples/hexane/atomistic/boltzmann_cmds
/usr/share/doc/packages/votca-csg/examples/hexane/atomistic/conf.gro
/usr/share/doc/packages/votca-csg/examples/hexane/atomistic/grompp.mdp
/usr/share/doc/packages/votca-csg/examples/hexane/atomistic/hexane.xml
/usr/share/doc/packages/votca-csg/examples/hexane/atomistic/run.sh
/usr/share/doc/packages/votca-csg/examples/hexane/atomistic/run_Boltzmann.sh
/usr/share/doc/packages/votca-csg/examples/hexane/atomistic/settings.xml
/usr/share/doc/packages/votca-csg/examples/hexane/atomistic/topol.top
/usr/share/doc/packages/votca-csg/examples/hexane/force_matching
/usr/share/doc/packages/votca-csg/examples/hexane/force_matching/fmatch.xml
/usr/share/doc/packages/votca-csg/examples/hexane/force_matching/hexane.xml
/usr/share/doc/packages/votca-csg/examples/hexane/force_matching/run.sh
/usr/share/doc/packages/votca-csg/examples/hexane/hybrid_force_matching
/usr/share/doc/packages/votca-csg/examples/hexane/hybrid_force_matching/Extract_Energies.sh
/usr/share/doc/packages/votca-csg/examples/hexane/hybrid_force_matching/README
/usr/share/doc/packages/votca-csg/examples/hexane/hybrid_force_matching/fmatch.xml
/usr/share/doc/packages/votca-csg/examples/hexane/hybrid_force_matching/hexane.xml
/usr/share/doc/packages/votca-csg/examples/hexane/hybrid_force_matching/run.sh
/usr/share/doc/packages/votca-csg/examples/hexane/hybrid_force_matching/topol.top
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_all
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_all/A-A.dist.tgt
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_all/A-B.dist.tgt
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_all/B-B.dist.tgt
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_all/Extract_Energies.sh
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_all/angle.dist.tgt
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_all/bond.dist.tgt
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_all/conf.gro
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_all/grompp.mdp
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_all/hexane_cg.xml
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_all/index.ndx
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_all/run.sh
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_all/settings.xml
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_all/table.xvg
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_all/topol.top
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_nonbonded
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_nonbonded/A-A.dist.tgt
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_nonbonded/A-B.dist.tgt
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_nonbonded/B-B.dist.tgt
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_nonbonded/Extract_Energies.sh
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_nonbonded/angle.xml
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_nonbonded/boltzmann_cmds
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_nonbonded/bond.xml
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_nonbonded/conf.gro
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_nonbonded/grompp.mdp
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_nonbonded/index.ndx
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_nonbonded/run.sh
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_nonbonded/run_Boltzmann.sh
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_nonbonded/settings.xml
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_nonbonded/table.xvg
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_nonbonded/table_a1.xvg
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_nonbonded/table_b1.xvg
/usr/share/doc/packages/votca-csg/examples/hexane/ibi_nonbonded/topol.top
/usr/share/doc/packages/votca-csg/examples/methanol
/usr/share/doc/packages/votca-csg/examples/methanol-water
/usr/share/doc/packages/votca-csg/examples/methanol-water/X_0.062
/usr/share/doc/packages/votca-csg/examples/methanol-water/X_0.062/atomistic
/usr/share/doc/packages/votca-csg/examples/methanol-water/X_0.062/atomistic/conf.gro
/usr/share/doc/packages/votca-csg/examples/methanol-water/X_0.062/atomistic/grompp.mdp
/usr/share/doc/packages/votca-csg/examples/methanol-water/X_0.062/atomistic/methanol.xml
/usr/share/doc/packages/votca-csg/examples/methanol-water/X_0.062/atomistic/methanol_opls.itp
/usr/share/doc/packages/votca-csg/examples/methanol-water/X_0.062/atomistic/run.sh
/usr/share/doc/packages/votca-csg/examples/methanol-water/X_0.062/atomistic/settings.xml
/usr/share/doc/packages/votca-csg/examples/methanol-water/X_0.062/atomistic/topol.top
/usr/share/doc/packages/votca-csg/examples/methanol-water/X_0.062/atomistic/water.xml
/usr/share/doc/packages/votca-csg/examples/methanol-water/X_0.062/re
/usr/share/doc/packages/votca-csg/examples/methanol-water/X_0.062/re/ME-ME.aa.rdf
/usr/share/doc/packages/votca-csg/examples/methanol-water/X_0.062/re/ME-ME.param.init
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/usr/share/doc/packages/votca-csg/examples/methanol-water/X_0.062/simplex/run.sh
/usr/share/doc/packages/votca-csg/examples/methanol-water/X_0.062/simplex/settings.xml
/usr/share/doc/packages/votca-csg/examples/methanol-water/X_0.062/simplex/table.xvg
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/usr/share/doc/packages/votca-csg/examples/methanol-water/X_0.5
/usr/share/doc/packages/votca-csg/examples/methanol-water/X_0.5/atomistic
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Fabrice Bellet, Tue Jul 9 19:58:50 2024