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| Name: votca-tutorials | Distribution: openSUSE Tumbleweed |
| Version: 2026 | Vendor: openSUSE |
| Release: 1.1 | Build date: Wed Mar 11 22:21:40 2026 |
| Group: Productivity/Scientific/Chemistry | Build host: reproducible |
| Size: 60712286 | Source RPM: votca-2026-1.1.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.
Apache-2.0
* Wed Mar 11 2026 Christoph Junghans <junghans@votca.org>
- Drop 0001-Support-building-with-Eigen3-5.0.0.patch merged upstream
- Update to v2026
- Remove csg_boltzmann ([gh#votca/votca#1184])
- Remove old histogram class ([gh#votca/votca#1185])
- Remove csg_tutorials ([gh#votca/votca#1186])
- CI: enable parallel testing ([gh#votca/votca#1187])
- Remove csg_inverse and friends ([gh#votca/votca#1188])
- Add support for Eigen3 v5.0.0 ([gh#votca/votca#1189])
- Remove GMX builds from CI ([gh#votca/votca#1190])
- Remove csg_property ([gh#votca/votca#1192])
- drop gmx 2019 support from readers ([gh#votca/votca#1193])
- CI: clean up setup action ([gh#votca/votca#1194])
- Remove csg_resample ([gh#votca/votca#1195])
- Move csg_density into csgapps ([gh#votca/votca#1196])
- Remove still_dirty scripts ([gh#votca/votca#1197])
- Move csg-completion into tools ([gh#votca/votca#1198])
- Remove votca_property ([gh#votca/votca#1199])
- Update sphinx doc to reflect csg_inverse removal ([gh#votca/votca#1200])
- CI: fix freebsd build ([gh#votca/votca#1201])
- fix python test ([gh#votca/votca#1203])
- Make pyxtp a real pip module ([gh#votca/votca#1180])
- Use Apple Accelerate Framework in Eigen ([gh#votca/votca#1205])
- fixing boost and other warnings on rawhide ([gh#votca/votca#1206])
- CI: drop gmx-2025 builds ([gh#votca/votca#1208])
- add OSX builds in CI ([gh#votca/votca#1207])
- fix xtp_autogen_mapping on OSX([gh#votca/votca#1211])
- fix reading of polarizability tensor from newer ORCA
versions ([gh#votca/votca#1213])
- fix thread locking in orca calls ([gh#votca/votca#1215])
- fix HDF5 thread-safety issue ([gh#votca/votca#1217])
- fix building manpageson OSX ([gh#votca/votca#1218])
- setting PyXTP installation path to user's site-package
directory ([gh#votca/votca#1219])
- allow for overriding python library installation
directory ([gh#votca/votca#1221])
- add integration tests for xtp ([gh#votca/votca#1220])
- CI: docker build add provenance=false ([gh#votca/votca#1225])
- unbuffered KMC output on single thread ([gh#votca/votca#1226])
- CI: ignore c2y-extensions warning on rawhide ([gh#votca/votca#1228])
* Wed Feb 04 2026 Jan Engelhardt <jengelh@inai.de>
- Add 0001-Support-building-with-Eigen3-5.0.0.patch
* Wed Oct 15 2025 Christoph Junghans <junghans@votca.org>
- Drop dependency on lammps, package too long
* Mon Oct 13 2025 Christoph Junghans <junghans@votca.org>
- Update to v2025.1
- CI: update release action, fix docker tag ([gh#votca/votca#1172])
- CMake: fix python install ([gh#votca/votca#1174])
- Update CI ([gh#votca/votca#1175])
- Fix deprecation warning on MacOS ([gh#votca/votca#1178])
- fix build with boost-1.89.0 ([gh#votca/votca#1183])
* Fri Mar 28 2025 Christoph Junghans <junghans@votca.org>
- Update to v2025
- Hide some libint2 warnings ([gh#votca/votca#1166])
- Update CI ([gh#votca/votca#1168], [gh#votca/votca#1169])
- Add arm64 docker container ([gh#votca/votca#1164])
* 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
/usr/share/votca/xtp-tutorials /usr/share/votca/xtp-tutorials/GROMACS /usr/share/votca/xtp-tutorials/GROMACS/KMC_Methane /usr/share/votca/xtp-tutorials/GROMACS/KMC_Methane/GROMACS_KMC.ipynb /usr/share/votca/xtp-tutorials/GROMACS/KMC_Methane/change_energy.py /usr/share/votca/xtp-tutorials/GROMACS/KMC_Methane/lifetimes.xml /usr/share/votca/xtp-tutorials/GROMACS/Methane /usr/share/votca/xtp-tutorials/GROMACS/Methane/MD_FILES /usr/share/votca/xtp-tutorials/GROMACS/Methane/MD_FILES/conf.gro /usr/share/votca/xtp-tutorials/GROMACS/Methane/MD_FILES/topol.tpr /usr/share/votca/xtp-tutorials/GROMACS/Methane/MP_FILES /usr/share/votca/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_e.mps /usr/share/votca/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_h.mps /usr/share/votca/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_n.mps /usr/share/votca/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_n2s1.mps /usr/share/votca/xtp-tutorials/GROMACS/Methane/MP_FILES/Methane_s1.mps /usr/share/votca/xtp-tutorials/GROMACS/Methane/QC_FILES /usr/share/votca/xtp-tutorials/GROMACS/Methane/QC_FILES/methane.xyz /usr/share/votca/xtp-tutorials/GROMACS/Methane/QMMM_GROMACS.ipynb /usr/share/votca/xtp-tutorials/GROMACS/Methane/eqm.xml /usr/share/votca/xtp-tutorials/GROMACS/Methane/iqm.xml /usr/share/votca/xtp-tutorials/GROMACS/Methane/qmmm.xml /usr/share/votca/xtp-tutorials/GROMACS/Methane/qmmm_mm.xml /usr/share/votca/xtp-tutorials/GROMACS/Methane/system.xml /usr/share/votca/xtp-tutorials/LAMMPS /usr/share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene /usr/share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene/LAMMPS_KMC.ipynb /usr/share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene/state.hdf5 /usr/share/votca/xtp-tutorials/LAMMPS/KMC_Thiophene/system.xml /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MD_FILES /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.data /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.init /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.output /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.run /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/MD_Input/molecule_in_vacuum.in.settings /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/newfile.data /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MD_FILES/traj.dump /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/log2mps.xml /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/molpol.xml /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/polar.xml /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.gbw /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.inp /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.log /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.pc_chelpg /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.prop /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system.vpot /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/system_property.txt /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/thiophene_n-pol.mps /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/GS_chelpg/thiophene_n.mps /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/log2mps.xml /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/molpol.xml /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/polar.xml /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.gbw /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.inp /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.log /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.pc_chelpg /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.prop /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system.vpot /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/system_property.txt /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/thiophene_e-pol.mps /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/electron_chelpg/thiophene_e.mps /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/log2mps.xml /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/molpol.xml /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/polar.xml /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.gbw /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.inp /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.log /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.pc_chelpg /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.prop /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system.vpot /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/system_property.txt /usr/share/votca/xtp-tutorials/LAMMPS/Thiophene/MP_FILES/hole_chelpg/thiophene_h-pol.mps 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