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| Name: votca-common | Distribution: openSUSE Tumbleweed |
| Version: 2024.2 | Vendor: openSUSE |
| Release: 1.3 | Build date: Sun Sep 29 22:24:56 2024 |
| Group: Productivity/Scientific/Chemistry | Build host: reproducible |
| Size: 11584628 | Source RPM: votca-2024.2-1.3.src.rpm |
| Packager: https://bugs.opensuse.org | |
| Url: https://www.votca.org | |
| Summary: Architecture-independent data files 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 the architecture-independent data files 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])
/usr/share/votca /usr/share/votca/scripts /usr/share/votca/scripts/inverse /usr/share/votca/scripts/inverse/CsgFunctions.pm /usr/share/votca/scripts/inverse/CsgSimplex.pm /usr/share/votca/scripts/inverse/add_POT.pl /usr/share/votca/scripts/inverse/add_pot_generic.sh /usr/share/votca/scripts/inverse/calc_density_generic.sh /usr/share/votca/scripts/inverse/calc_kbint.sh /usr/share/votca/scripts/inverse/calc_pressure_gromacs.sh /usr/share/votca/scripts/inverse/calc_pressure_lammps.sh /usr/share/votca/scripts/inverse/calc_rdf_generic.sh /usr/share/votca/scripts/inverse/calc_target_rdf_generic.sh /usr/share/votca/scripts/inverse/check_csg_xml.py /usr/share/votca/scripts/inverse/clean_generic.sh /usr/share/votca/scripts/inverse/cma_processor.py /usr/share/votca/scripts/inverse/convergence_check_default.sh /usr/share/votca/scripts/inverse/csg_table /usr/share/votca/scripts/inverse/dist_adjust.pl /usr/share/votca/scripts/inverse/dist_boltzmann_invert.pl /usr/share/votca/scripts/inverse/dummy.sh /usr/share/votca/scripts/inverse/functions_common.sh /usr/share/votca/scripts/inverse/functions_dlpoly.sh /usr/share/votca/scripts/inverse/functions_genericsim.sh /usr/share/votca/scripts/inverse/functions_gromacs.sh /usr/share/votca/scripts/inverse/iie.py /usr/share/votca/scripts/inverse/imc_stat_generic.sh /usr/share/votca/scripts/inverse/initialize_step_generic.sh /usr/share/votca/scripts/inverse/initialize_step_genericsim.sh /usr/share/votca/scripts/inverse/initialize_step_optimizer.sh /usr/share/votca/scripts/inverse/initialize_step_re.sh /usr/share/votca/scripts/inverse/inverse.sh /usr/share/votca/scripts/inverse/kbibi_ramp_correction.pl /usr/share/votca/scripts/inverse/lj_126.pl /usr/share/votca/scripts/inverse/merge_tables.pl /usr/share/votca/scripts/inverse/optimizer_parameters_to_potential.sh /usr/share/votca/scripts/inverse/optimizer_prepare_state.sh /usr/share/votca/scripts/inverse/optimizer_state_to_mapping.sh /usr/share/votca/scripts/inverse/optimizer_state_to_potentials.sh /usr/share/votca/scripts/inverse/optimizer_target_density.sh /usr/share/votca/scripts/inverse/optimizer_target_pressure.sh /usr/share/votca/scripts/inverse/optimizer_target_rdf.sh /usr/share/votca/scripts/inverse/post_add.sh /usr/share/votca/scripts/inverse/post_add_single.sh /usr/share/votca/scripts/inverse/post_update_generic.sh /usr/share/votca/scripts/inverse/post_update_generic_single.sh /usr/share/votca/scripts/inverse/post_update_re_single.sh /usr/share/votca/scripts/inverse/postadd_acc_convergence.sh /usr/share/votca/scripts/inverse/postadd_average.sh /usr/share/votca/scripts/inverse/postadd_compress.sh /usr/share/votca/scripts/inverse/postadd_convergence.sh /usr/share/votca/scripts/inverse/postadd_copyback.sh /usr/share/votca/scripts/inverse/postadd_dummy.sh /usr/share/votca/scripts/inverse/postadd_overwrite.sh /usr/share/votca/scripts/inverse/postadd_plot.sh /usr/share/votca/scripts/inverse/postadd_shift.sh /usr/share/votca/scripts/inverse/postadd_smooth_at_cut_off.sh /usr/share/votca/scripts/inverse/postupd_addlj.sh /usr/share/votca/scripts/inverse/postupd_cibi_correction.sh /usr/share/votca/scripts/inverse/postupd_extrapolate.sh /usr/share/votca/scripts/inverse/postupd_ibi.sh /usr/share/votca/scripts/inverse/postupd_kbibi_correction.sh /usr/share/votca/scripts/inverse/postupd_pressure.sh /usr/share/votca/scripts/inverse/postupd_scale.sh /usr/share/votca/scripts/inverse/postupd_smooth.sh /usr/share/votca/scripts/inverse/postupd_splinesmooth.sh /usr/share/votca/scripts/inverse/potential_extrapolate.sh /usr/share/votca/scripts/inverse/potential_shift.pl /usr/share/votca/scripts/inverse/potential_to_dlpoly.sh /usr/share/votca/scripts/inverse/potential_to_generic.sh /usr/share/votca/scripts/inverse/potential_to_gromacs.sh /usr/share/votca/scripts/inverse/potential_to_lammps.sh /usr/share/votca/scripts/inverse/potentials_to_dlpoly.sh /usr/share/votca/scripts/inverse/potentials_to_generic.sh /usr/share/votca/scripts/inverse/pre_update_re.sh /usr/share/votca/scripts/inverse/prepare_generic.sh /usr/share/votca/scripts/inverse/prepare_generic_single.sh /usr/share/votca/scripts/inverse/prepare_iie.sh /usr/share/votca/scripts/inverse/prepare_imc.sh /usr/share/votca/scripts/inverse/prepare_optimizer.sh /usr/share/votca/scripts/inverse/prepare_optimizer_single.sh /usr/share/votca/scripts/inverse/prepare_re.sh /usr/share/votca/scripts/inverse/pressure_cor_simple.pl /usr/share/votca/scripts/inverse/pressure_cor_wjk.pl /usr/share/votca/scripts/inverse/resample_target.sh /usr/share/votca/scripts/inverse/run_genericsim.sh /usr/share/votca/scripts/inverse/run_gromacs.sh /usr/share/votca/scripts/inverse/simplex_downhill_processor.pl /usr/share/votca/scripts/inverse/skeleton.pl /usr/share/votca/scripts/inverse/skeleton.sh /usr/share/votca/scripts/inverse/start_framework.sh /usr/share/votca/scripts/inverse/table_average.sh /usr/share/votca/scripts/inverse/table_change_flag.sh /usr/share/votca/scripts/inverse/table_combine.pl /usr/share/votca/scripts/inverse/table_dummy.sh /usr/share/votca/scripts/inverse/table_extrapolate.pl /usr/share/votca/scripts/inverse/table_functional.sh /usr/share/votca/scripts/inverse/table_get_value.pl /usr/share/votca/scripts/inverse/table_integrate.pl /usr/share/votca/scripts/inverse/table_linearop.pl /usr/share/votca/scripts/inverse/table_scale.pl /usr/share/votca/scripts/inverse/table_smooth.pl /usr/share/votca/scripts/inverse/table_smooth_at_cut_off.py /usr/share/votca/scripts/inverse/table_switch_border.pl /usr/share/votca/scripts/inverse/table_to_tab.pl /usr/share/votca/scripts/inverse/table_to_xvg.pl /usr/share/votca/scripts/inverse/tables_jackknife.pl /usr/share/votca/scripts/inverse/tag_file.sh /usr/share/votca/scripts/inverse/update_ibi.sh /usr/share/votca/scripts/inverse/update_ibi_pot.pl /usr/share/votca/scripts/inverse/update_ibi_single.sh /usr/share/votca/scripts/inverse/update_iie.sh /usr/share/votca/scripts/inverse/update_imc.sh /usr/share/votca/scripts/inverse/update_imc_single.sh /usr/share/votca/scripts/inverse/update_optimizer.sh /usr/share/votca/scripts/inverse/update_optimizer_single.sh /usr/share/votca/scripts/inverse/update_re.sh /usr/share/votca/template /usr/share/votca/template/CMakeLists.txt /usr/share/votca/template/template_serial.cc /usr/share/votca/template/template_threaded.cc /usr/share/votca/xml /usr/share/votca/xml/csg_defaults.xml /usr/share/votca/xml/mapping.xml /usr/share/votca/xml/topol.xml /usr/share/votca/xtp /usr/share/votca/xtp/basis_sets /usr/share/votca/xtp/basis_sets/3-21G.xml /usr/share/votca/xtp/basis_sets/6-311++G(2p,2d).xml /usr/share/votca/xtp/basis_sets/6-311++G.xml /usr/share/votca/xtp/basis_sets/6-311+G(2d,p).xml /usr/share/votca/xtp/basis_sets/6-311+G**.xml /usr/share/votca/xtp/basis_sets/6-311G.xml /usr/share/votca/xtp/basis_sets/6-31G**.xml /usr/share/votca/xtp/basis_sets/6-31G.xml /usr/share/votca/xtp/basis_sets/Weigend_coulomb_fitting.xml /usr/share/votca/xtp/basis_sets/ahlrichs_coulomb_fitting.xml /usr/share/votca/xtp/basis_sets/aug-cc-pvdz.xml /usr/share/votca/xtp/basis_sets/aug-cc-pvqz.xml /usr/share/votca/xtp/basis_sets/aug-cc-pvtz.xml /usr/share/votca/xtp/basis_sets/aux-aug-cc-pvdz.xml /usr/share/votca/xtp/basis_sets/aux-aug-cc-pvqz.xml /usr/share/votca/xtp/basis_sets/aux-aug-cc-pvtz.xml /usr/share/votca/xtp/basis_sets/aux-cc-pv5z.xml /usr/share/votca/xtp/basis_sets/aux-cc-pvdz.xml /usr/share/votca/xtp/basis_sets/aux-cc-pvqz.xml /usr/share/votca/xtp/basis_sets/aux-cc-pvtz.xml /usr/share/votca/xtp/basis_sets/aux-def2-qzvp.xml /usr/share/votca/xtp/basis_sets/aux-def2-qzvpp.xml /usr/share/votca/xtp/basis_sets/aux-def2-qzvppd.xml /usr/share/votca/xtp/basis_sets/aux-def2-sv(p).xml /usr/share/votca/xtp/basis_sets/aux-def2-svp.xml /usr/share/votca/xtp/basis_sets/aux-def2-svpd.xml /usr/share/votca/xtp/basis_sets/aux-def2-tzvp.xml /usr/share/votca/xtp/basis_sets/aux-def2-tzvpd.xml /usr/share/votca/xtp/basis_sets/aux-def2-tzvpp.xml /usr/share/votca/xtp/basis_sets/aux-def2-tzvppd.xml /usr/share/votca/xtp/basis_sets/aux-ubecppol.xml /usr/share/votca/xtp/basis_sets/aux-ubecppol_0.2.xml /usr/share/votca/xtp/basis_sets/cc-pvdz.xml /usr/share/votca/xtp/basis_sets/cc-pvqz.xml /usr/share/votca/xtp/basis_sets/cc-pvtz.xml /usr/share/votca/xtp/basis_sets/def2-qzvp-ecp.xml /usr/share/votca/xtp/basis_sets/def2-qzvp.xml /usr/share/votca/xtp/basis_sets/def2-qzvpd.xml /usr/share/votca/xtp/basis_sets/def2-qzvpp-ecp.xml /usr/share/votca/xtp/basis_sets/def2-qzvpp.xml /usr/share/votca/xtp/basis_sets/def2-qzvppd.xml /usr/share/votca/xtp/basis_sets/def2-sv(p).xml /usr/share/votca/xtp/basis_sets/def2-svp.xml /usr/share/votca/xtp/basis_sets/def2-svpd.xml /usr/share/votca/xtp/basis_sets/def2-tzvp-ecp.xml /usr/share/votca/xtp/basis_sets/def2-tzvp.xml /usr/share/votca/xtp/basis_sets/def2-tzvpd.xml /usr/share/votca/xtp/basis_sets/def2-tzvpp-ecp.xml /usr/share/votca/xtp/basis_sets/def2-tzvpp.xml /usr/share/votca/xtp/basis_sets/def2-tzvppd.xml /usr/share/votca/xtp/basis_sets/optaux-aug-cc-pvdz.xml /usr/share/votca/xtp/basis_sets/optaux-aug-cc-pvqz.xml /usr/share/votca/xtp/basis_sets/optaux-aug-cc-pvtz.xml /usr/share/votca/xtp/basis_sets/ubecp.xml /usr/share/votca/xtp/basis_sets/ubecppol.xml /usr/share/votca/xtp/basis_sets/ubecppoldiff.xml /usr/share/votca/xtp/basis_sets/ubecppoldiff_s.xml /usr/share/votca/xtp/benchmark /usr/share/votca/xtp/benchmark/Geometries /usr/share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons /usr/share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Anthracene.xyz /usr/share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Benzene.xyz /usr/share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Decacene.xyz /usr/share/votca/xtp/benchmark/Geometries/Aromatic_hydrocarbons/Heptacene.xyz 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Fabrice Bellet, Wed Feb 12 23:53:52 2025