votca-2024.2-1.1 RPM for riscv64

From OpenSuSE Ports Tumbleweed for riscv64

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.

Provides

• votca
• votca(riscv-64)
• votca-csg
• votca-csg-apps
• votca-tools
• votca-xtp

Requires

• /bin/bash
• /usr/bin/python3
• ld-linux-riscv64-lp64d.so.1()(64bit)
• ld-linux-riscv64-lp64d.so.1(GLIBC_2.27)(64bit)
• libboost_program_options.so.1.86.0()(64bit)
• libc.so.6()(64bit)
• libc.so.6(GLIBC_2.27)(64bit)
• libc.so.6(GLIBC_2.34)(64bit)
• libgcc_s.so.1()(64bit)
• libgcc_s.so.1(GCC_3.0)(64bit)
• libgcc_s.so.1(GCC_3.3.1)(64bit)
• libgomp.so.1()(64bit)
• libgomp.so.1(GOMP_4.0)(64bit)
• libgomp.so.1(OMP_1.0)(64bit)
• libhdf5_cpp.so.200()(64bit)
• libm.so.6()(64bit)
• libm.so.6(GLIBC_2.27)(64bit)
• libstdc++.so.6()(64bit)
• libstdc++.so.6(CXXABI_1.3)(64bit)
• libstdc++.so.6(CXXABI_1.3.9)(64bit)
• libstdc++.so.6(GLIBCXX_3.4)(64bit)
• libstdc++.so.6(GLIBCXX_3.4.11)(64bit)
• libstdc++.so.6(GLIBCXX_3.4.15)(64bit)
• libstdc++.so.6(GLIBCXX_3.4.21)(64bit)
• libstdc++.so.6(GLIBCXX_3.4.29)(64bit)
• libstdc++.so.6(GLIBCXX_3.4.32)(64bit)
• libstdc++.so.6(GLIBCXX_3.4.9)(64bit)
• libvotca_csg.so.2024()(64bit)
• libvotca_tools.so.2024()(64bit)
• libvotca_xtp.so.2024()(64bit)
• rpmlib(CompressedFileNames) <= 3.0.4-1
• rpmlib(FileDigests) <= 4.6.0-1
• rpmlib(PayloadFilesHavePrefix) <= 4.0-1
• rpmlib(PayloadIsZstd) <= 5.4.18-1
• rpmlib(TildeInVersions) <= 4.10.0-1

License

Apache-2.0

Changelog

* 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

Files

/usr/bin/csg_boltzmann
/usr/bin/csg_call
/usr/bin/csg_density
/usr/bin/csg_dlptopol
/usr/bin/csg_dump
/usr/bin/csg_fmatch
/usr/bin/csg_gmxtopol
/usr/bin/csg_imc_solve
/usr/bin/csg_inverse
/usr/bin/csg_map
/usr/bin/csg_property
/usr/bin/csg_resample
/usr/bin/csg_reupdate
/usr/bin/csg_stat
/usr/bin/votca_property
/usr/bin/xtp_basisset
/usr/bin/xtp_map
/usr/bin/xtp_modify_jobfile
/usr/bin/xtp_parallel
/usr/bin/xtp_run
/usr/bin/xtp_tools
/usr/bin/xtp_update_mapfile
/usr/share/man/man1/csg_boltzmann.1.gz
/usr/share/man/man1/csg_call.1.gz
/usr/share/man/man1/csg_density.1.gz
/usr/share/man/man1/csg_dlptopol.1.gz
/usr/share/man/man1/csg_dump.1.gz
/usr/share/man/man1/csg_fmatch.1.gz
/usr/share/man/man1/csg_gmxtopol.1.gz
/usr/share/man/man1/csg_imc_solve.1.gz
/usr/share/man/man1/csg_inverse.1.gz
/usr/share/man/man1/csg_map.1.gz
/usr/share/man/man1/csg_property.1.gz
/usr/share/man/man1/csg_resample.1.gz
/usr/share/man/man1/csg_reupdate.1.gz
/usr/share/man/man1/csg_stat.1.gz
/usr/share/man/man1/votca_property.1.gz
/usr/share/man/man1/xtp_basisset.1.gz
/usr/share/man/man1/xtp_map.1.gz
/usr/share/man/man1/xtp_modify_jobfile.1.gz
/usr/share/man/man1/xtp_parallel.1.gz
/usr/share/man/man1/xtp_run.1.gz
/usr/share/man/man1/xtp_tools.1.gz
/usr/share/man/man1/xtp_update_mapfile.1.gz
/usr/share/man/man7/votca-csg.7.gz
/usr/share/man/man7/votca-tools.7.gz

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Fabrice Bellet, Wed Nov 13 00:41:02 2024