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votca-csg
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File votca-csg.changes of Package votca-csg
------------------------------------------------------------------- Tue Jan 12 23:45:38 UTC 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 9 20:22:15 UTC 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 18:28:13 UTC 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 09:08:53 UTC 2020 - Martin Liška <mliska@suse.cz> - Use memoryperjob constraint instead of %limit_build macro. ------------------------------------------------------------------- Wed Aug 19 14:31:35 UTC 2020 - Guillaume GARDET <guillaume.gardet@opensuse.org> - Increase a little bit REGRESSIONTEST_TOLERANCE to make it pass on aarch64 ------------------------------------------------------------------- Mon Jun 22 12:18:02 UTC 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 08:49:05 UTC 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 04:53:20 UTC 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 17:09:59 UTC 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 5 15:11:24 UTC 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 14:56:55 UTC 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 3 22:48:09 UTC 2019 - Christoph Junghans <junghans@votca.org> - Disabled some test on i585 (comparison fixed in upstream master) ------------------------------------------------------------------- Thu Sep 12 23:25:13 UTC 2019 - Christoph Junghans <junghans@votca.org> - Disable some more test on i585 ------------------------------------------------------------------- Tue Apr 2 22:48:21 UTC 2019 - Christoph Junghans <junghans@votca.org> - fix build with boost-1.69 ------------------------------------------------------------------- Thu Jan 31 16:52:52 UTC 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 3 13:26:48 UTC 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 2 15:33:37 UTC 2017 - adam.majer@suse.de - use individual libboost-*-devel packages instead of boost-devel ------------------------------------------------------------------- Mon Oct 31 00:21:06 UTC 2016 - jengelh@inai.de - Update descriptions. ------------------------------------------------------------------- Sat Oct 29 21:31:14 UTC 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 18:14:08 UTC 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 12:05:33 UTC 2016 - jengelh@inai.de - RPM group update ------------------------------------------------------------------- Fri Aug 19 21:35:35 UTC 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 23:14:20 UTC 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 8 10:33:32 UTC 2015 - junghans@votca.org - Upgrade to 1.3_rc1 * details: https://github.com/votca/csg/blob/master/CHANGELOG.md ------------------------------------------------------------------- Mon Sep 8 14:57:07 UTC 2014 - junghans@votca.org - depend on gromacs-devel instead for pkgconfig(libgmx) as gromacs-5.0 comes with libgromacs instead of libgmx ------------------------------------------------------------------- Fri Sep 5 22:00:07 UTC 2014 - junghans@votca.org - Update to 1.2.4 - support for Gromacs 5.0 ------------------------------------------------------------------- Fri Dec 6 14:40:08 UTC 2013 - junghans@votca.org - clean up for inclusion in OpenSuse:Factory ------------------------------------------------------------------- Thu Oct 31 04:10:56 UTC 2013 - junghans@votca.org - Upgrade to 1.2.3 ------------------------------------------------------------------- Sun Aug 28 11:06:21 UTC 2011 - kkaempf@suse.com - Upgrade to 1.2.1 - fixed lib soname, adapt BuildRequires - csg_inverse: improve initial guess of the potential - csg_inverse: fixes for min!=0 - table_extrapolate.pl: fixed flags and first point - fixed tf iteration for multiple components - fixed round-off error in grid search and csg_calc - csg_inverse: typo fixed and additional checks - Version 1.2 (SuperDoris) - changed buildsystem to cmake - added thermforce iteration method - added csg_density - a lot of framework clean up - added type selector name:* - allow long and restart of simulations - Version 1.1.2 - fixed head of votca-csg manpage - csg_fmatch: added support for known forces (--trj-force option) ------------------------------------------------------------------- Thu Mar 3 08:41:17 UTC 2011 - kkaempf@novell.com - Upgrade to 1.1.1 - parallel analysis using threads, some tools have a '--nt' option (e.g. fast parallel rdf calculation using grid search) - new spline types in csg_resample (akima, linear) - csg_inverse has about 25 new xml options (post-processing, run control, ...) - the manual is included as pdf - boundary treatment is done internally, no need to run trjconv anymore ------------------------------------------------------------------- Mon Dec 6 08:07:04 UTC 2010 - kkaempf@novell.com - Initial version 1.0.1 - Add tutorials as documentation to votca-csg ------------------------------------------------------------------- Tue Nov 30 14:19:45 UTC 2010 - junghans@votca.org - Minor clean up ------------------------------------------------------------------- Thu Nov 25 14:18:45 UTC 2010 - jussilehtola@fedoraproject.org - First release
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