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| Name: votca-devel | Distribution: openSUSE Tumbleweed |
| Version: 2024.2 | Vendor: openSUSE |
| Release: 1.1 | Build date: Sun Sep 29 22:24:56 2024 |
| Group: Development/Libraries/C and C++ | Build host: reproducible |
| Size: 781146 | Source RPM: votca-2024.2-1.1.src.rpm |
| Packager: http://bugs.opensuse.org | |
| Url: https://www.votca.org | |
| Summary: Development headers and libraries for votca | |
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 development headers and libraries for votca.
Apache-2.0
* Sun Sep 29 2024 Christoph Junghans <junghans@votca.org>
- Update to v2024.2
- Editorial changes for v2024.1 JOSS paper ([gh#votca/votca##1148],
[gh#votca/votca##1153], [gh#votca/votca##1154])
- Fix permissions on some scripts ([gh#votca/votca##1150])
- Fix exit code on some scripts ([gh#votca/votca##1151])
- Update CITATION.cff ([gh#votca/votca##1155])
- Clean up CI ([gh#votca/votca##1146], [gh#votca/votca##1160],
[gh#votca/votca##1161], [gh#votca/votca##1162])
- supporting ORCA6 logfile reading ([gh#votca/votca##1157])
* Sat Jul 20 2024 Christoph Junghans <junghans@votca.org>
- Drop 1032.patch, merged upstream
- Update to v2024.1
- csg_reupdate: remove commented out dosteep ([gh#votca/votca#1103])
- CI: drop gmx2023, add gmx2024 ([gh#votca/votca#1106])
- new option to ignore segment types in KMC ([gh#votca/votca#1105])
- fixed dftcoupling option path ([gh#votca/votca#1107])
- cmake: fix MKL detection ([gh#votca/votca#1110])
- cmake: handover GMX options transparently ([gh#votca/votca#1108])
- CI: Switch Intel build to Ubuntu ([gh#votca/votca#1111])
- CI: update GitHub actions ([gh#votca/votca#1112])
- Fix Python print in hoomd tutorial ([gh#votca/votca#1118])
- CI: fix warnings ([gh#votca/votca#1119], [gh#votca/votca#1122],
[gh#votca/votca#1130], [gh#votca/votca#1138])
- votca_help2doc: fix python warnings ([gh#votca/votca#1121])
- Fix build with boost-1.85.0 ([gh#votca/votca#1123])
- make some interpreters explicit ([gh#votca/votca#1125],
[gh#votca/votca#1129])
- cmake: update hdf5 detection for cmake hdf5 ([gh#votca/votca#1126],
[gh#votca/votca#1127])
- scripts: use sed in posix way ([gh#votca/votca#1128])
- add CI on FreeBSD ([gh#votca/votca#1124])
- Fix Sphinx build ([gh#votca/votca#1131])
- add CONTRIBUTING.md ([gh#votca/votca#1133])
- csg_table fix ([gh#votca/votca#1134])
- Added v2024 JOSS paper and link to older pubs ([gh#votca/votca#1132])
- DFT and GW-BSE theory section in manual ([gh#votca/votca#1135])
- add rate theory part to XTP manual section ([gh#votca/votca#1136])
- adding transport model section to XTP manual ([gh#votca/votca#1137])
- switching optimizer in XTP tutorial ([gh#votca/votca#1139],
[gh#votca/votca#1140])
- csg-tutorials: auto-detect gmx binary ([gh#votca/votca#1144])
- add crest documentation ([gh#votca/votca#1145])
* Mon Jun 03 2024 Christoph Junghans <junghans@votca.org>
- Add upstream patch, 1032.patch, to fix build with newer boost
* 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
/usr/include/votca /usr/include/votca/csg /usr/include/votca/csg/basebead.h /usr/include/votca/csg/bead.h /usr/include/votca/csg/beadlist.h /usr/include/votca/csg/beadmotif.h /usr/include/votca/csg/beadmotifalgorithms.h /usr/include/votca/csg/beadmotifconnector.h /usr/include/votca/csg/beadpair.h /usr/include/votca/csg/beadstructure.h /usr/include/votca/csg/beadstructurealgorithms.h /usr/include/votca/csg/beadtriple.h /usr/include/votca/csg/boundarycondition.h /usr/include/votca/csg/cgengine.h /usr/include/votca/csg/cgmoleculedef.h /usr/include/votca/csg/cgobserver.h /usr/include/votca/csg/csgapplication.h /usr/include/votca/csg/exclusionlist.h /usr/include/votca/csg/fileformatfactory.h /usr/include/votca/csg/imcio.h /usr/include/votca/csg/interaction.h /usr/include/votca/csg/map.h /usr/include/votca/csg/molecule.h /usr/include/votca/csg/moleculeitem.h /usr/include/votca/csg/nblist.h /usr/include/votca/csg/nblist_3body.h /usr/include/votca/csg/nblistgrid.h /usr/include/votca/csg/nblistgrid_3body.h /usr/include/votca/csg/nematicorder.h /usr/include/votca/csg/openbox.h /usr/include/votca/csg/orthorhombicbox.h /usr/include/votca/csg/pairlist.h /usr/include/votca/csg/pdbwriter.h /usr/include/votca/csg/potentialfunction.h /usr/include/votca/csg/potentialfunctioncbspl.h /usr/include/votca/csg/potentialfunctionlj126.h /usr/include/votca/csg/potentialfunctionljg.h /usr/include/votca/csg/residue.h /usr/include/votca/csg/topology.h /usr/include/votca/csg/topologymap.h /usr/include/votca/csg/topologyreader.h /usr/include/votca/csg/trajectoryreader.h /usr/include/votca/csg/trajectorywriter.h /usr/include/votca/csg/triclinicbox.h /usr/include/votca/csg/triplelist.h /usr/include/votca/csg/units.h /usr/include/votca/csg/version.h /usr/include/votca/csg/xyzreader.h /usr/include/votca/csg/xyzwriter.h /usr/include/votca/tools /usr/include/votca/tools/NDimVector.h /usr/include/votca/tools/akimaspline.h /usr/include/votca/tools/application.h /usr/include/votca/tools/average.h /usr/include/votca/tools/calculator.h /usr/include/votca/tools/colors.h /usr/include/votca/tools/constants.h /usr/include/votca/tools/correlate.h /usr/include/votca/tools/crosscorrelate.h /usr/include/votca/tools/cubicspline.h /usr/include/votca/tools/datacollection.h /usr/include/votca/tools/edge.h /usr/include/votca/tools/edgecontainer.h /usr/include/votca/tools/eigen.h /usr/include/votca/tools/eigenio_matrixmarket.h /usr/include/votca/tools/eigensystem.h /usr/include/votca/tools/elements.h /usr/include/votca/tools/filesystem.h /usr/include/votca/tools/floatingpointcomparison.h /usr/include/votca/tools/getline.h /usr/include/votca/tools/globals.h /usr/include/votca/tools/graph.h /usr/include/votca/tools/graph_bf_visitor.h /usr/include/votca/tools/graph_df_visitor.h /usr/include/votca/tools/graphalgorithm.h /usr/include/votca/tools/graphdistvisitor.h /usr/include/votca/tools/graphnode.h /usr/include/votca/tools/graphvisitor.h /usr/include/votca/tools/histogram.h /usr/include/votca/tools/histogramnew.h /usr/include/votca/tools/identity.h /usr/include/votca/tools/lexical_cast.h /usr/include/votca/tools/linalg.h /usr/include/votca/tools/linspline.h /usr/include/votca/tools/mutex.h /usr/include/votca/tools/name.h /usr/include/votca/tools/objectfactory.h /usr/include/votca/tools/optionshandler.h /usr/include/votca/tools/property.h /usr/include/votca/tools/propertyiomanipulator.h /usr/include/votca/tools/random.h /usr/include/votca/tools/rangeparser.h /usr/include/votca/tools/reducededge.h /usr/include/votca/tools/reducedgraph.h /usr/include/votca/tools/spline.h /usr/include/votca/tools/structureparameters.h /usr/include/votca/tools/table.h /usr/include/votca/tools/thread.h /usr/include/votca/tools/tokenizer.h /usr/include/votca/tools/types.h /usr/include/votca/tools/unitconverter.h /usr/include/votca/tools/version.h /usr/include/votca/tools/votca_tools_config.h /usr/include/votca/xtp /usr/include/votca/xtp/ERIs.h /usr/include/votca/xtp/GaussianQuadratureBase.h /usr/include/votca/xtp/ImaginaryAxisIntegration.h /usr/include/votca/xtp/IncrementalFockBuilder.h /usr/include/votca/xtp/IndexParser.h /usr/include/votca/xtp/activedensitymatrix.h /usr/include/votca/xtp/adiis.h /usr/include/votca/xtp/adiis_costfunction.h /usr/include/votca/xtp/amplitude_integration.h /usr/include/votca/xtp/anderson_mixing.h /usr/include/votca/xtp/aobasis.h /usr/include/votca/xtp/aomatrix.h /usr/include/votca/xtp/aopotential.h /usr/include/votca/xtp/aoshell.h /usr/include/votca/xtp/aotransform.h /usr/include/votca/xtp/atom.h /usr/include/votca/xtp/atomcontainer.h /usr/include/votca/xtp/basisset.h /usr/include/votca/xtp/bfgs_trm.h /usr/include/votca/xtp/bse.h /usr/include/votca/xtp/bse_operator.h /usr/include/votca/xtp/bse_population.h /usr/include/votca/xtp/bsecoupling.h /usr/include/votca/xtp/bseoperator_btda.h /usr/include/votca/xtp/calculatorfactory.h /usr/include/votca/xtp/chargecarrier.h /usr/include/votca/xtp/checkpoint.h /usr/include/votca/xtp/checkpoint_utils.h /usr/include/votca/xtp/checkpointreader.h /usr/include/votca/xtp/checkpointtable.h /usr/include/votca/xtp/checkpointwriter.h /usr/include/votca/xtp/classicalsegment.h /usr/include/votca/xtp/convergenceacc.h /usr/include/votca/xtp/couplingbase.h /usr/include/votca/xtp/cubefile_writer.h /usr/include/votca/xtp/cudamatrix.h /usr/include/votca/xtp/cudapipeline.h /usr/include/votca/xtp/davidsonsolver.h /usr/include/votca/xtp/density_integration.h /usr/include/votca/xtp/dftcoupling.h /usr/include/votca/xtp/dftengine.h /usr/include/votca/xtp/diis.h /usr/include/votca/xtp/dipoledipoleinteraction.h /usr/include/votca/xtp/ecpaobasis.h /usr/include/votca/xtp/ecpbasisset.h /usr/include/votca/xtp/eeinteractor.h /usr/include/votca/xtp/eigen.h /usr/include/votca/xtp/energy_terms.h /usr/include/votca/xtp/erdiabatization.h /usr/include/votca/xtp/esp2multipole.h /usr/include/votca/xtp/espfit.h /usr/include/votca/xtp/fcddiabatization.h /usr/include/votca/xtp/filterfactory.h /usr/include/votca/xtp/gaussianwriter.h /usr/include/votca/xtp/glink.h /usr/include/votca/xtp/gmhdiabatization.h /usr/include/votca/xtp/gnode.h /usr/include/votca/xtp/grid.h /usr/include/votca/xtp/grid_containers.h /usr/include/votca/xtp/gridbox.h /usr/include/votca/xtp/gw.h /usr/include/votca/xtp/gwbse.h /usr/include/votca/xtp/gwbseengine.h /usr/include/votca/xtp/gyration.h /usr/include/votca/xtp/hist.h /usr/include/votca/xtp/huffmantree.h /usr/include/votca/xtp/job.h /usr/include/votca/xtp/jobcalculator.h /usr/include/votca/xtp/jobcalculatorfactory.h /usr/include/votca/xtp/jobtopology.h /usr/include/votca/xtp/kmccalculator.h /usr/include/votca/xtp/logger.h /usr/include/votca/xtp/make_libint_work.h /usr/include/votca/xtp/matrixfreeoperator.h /usr/include/votca/xtp/md2qmengine.h /usr/include/votca/xtp/mmregion.h /usr/include/votca/xtp/molden.h /usr/include/votca/xtp/nbo.h /usr/include/votca/xtp/newton_rapson.h /usr/include/votca/xtp/openmp_cuda.h /usr/include/votca/xtp/optimiser_costfunction.h /usr/include/votca/xtp/orbitals.h /usr/include/votca/xtp/orbreorder.h /usr/include/votca/xtp/paircalculator.h /usr/include/votca/xtp/parallelxjobcalc.h /usr/include/votca/xtp/pmlocalization.h /usr/include/votca/xtp/polarregion.h /usr/include/votca/xtp/polarsite.h /usr/include/votca/xtp/populationanalysis.h /usr/include/votca/xtp/ppm.h /usr/include/votca/xtp/progressobserver.h /usr/include/votca/xtp/qmatom.h /usr/include/votca/xtp/qmcalculator.h /usr/include/votca/xtp/qmfragment.h /usr/include/votca/xtp/qmmolecule.h /usr/include/votca/xtp/qmnblist.h /usr/include/votca/xtp/qmpackage.h /usr/include/votca/xtp/qmpackagefactory.h /usr/include/votca/xtp/qmpair.h /usr/include/votca/xtp/qmregion.h /usr/include/votca/xtp/qmstate.h /usr/include/votca/xtp/qmthread.h /usr/include/votca/xtp/qmtool.h /usr/include/votca/xtp/quadrature_factory.h /usr/include/votca/xtp/radial_euler_maclaurin_rule.h /usr/include/votca/xtp/rate_engine.h /usr/include/votca/xtp/region.h /usr/include/votca/xtp/regular_grid.h /usr/include/votca/xtp/rpa.h /usr/include/votca/xtp/segid.h /usr/include/votca/xtp/segment.h /usr/include/votca/xtp/segmentmapper.h /usr/include/votca/xtp/sigma_base.h /usr/include/votca/xtp/sigmafactory.h /usr/include/votca/xtp/sphere_lebedev_rule.h /usr/include/votca/xtp/stateapplication.h /usr/include/votca/xtp/statefilter_base.h /usr/include/votca/xtp/statesaver.h /usr/include/votca/xtp/statetracker.h /usr/include/votca/xtp/staticregion.h /usr/include/votca/xtp/staticsite.h /usr/include/votca/xtp/symmetric_matrix.h /usr/include/votca/xtp/threecenter.h /usr/include/votca/xtp/toolfactory.h /usr/include/votca/xtp/topology.h /usr/include/votca/xtp/transition_densities.h /usr/include/votca/xtp/trustregion.h /usr/include/votca/xtp/vc2index.h /usr/include/votca/xtp/version.h /usr/include/votca/xtp/votca_xtp_config.h 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Fabrice Bellet, Sat Nov 16 01:36:29 2024