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Ana Guerrero
0c4ef54104 Accepting request 1204594 from science 
OBS-URL: https://build.opensuse.org/request/show/1204594
OBS-URL: https://build.opensuse.org/package/show/openSUSE:Factory/votca?expand=0&rev=13
 2024-09-30 13:40:40 +00:00
Christoph Junghans
e612104459 Accepting request 1204593 from home:cjunghans:branches:science 
- 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])

OBS-URL: https://build.opensuse.org/request/show/1204593
OBS-URL: https://build.opensuse.org/package/show/science/votca?expand=0&rev=29
 2024-09-29 21:34:13 +00:00
Ana Guerrero
7b73af6662 Accepting request 1188860 from science 
OBS-URL: https://build.opensuse.org/request/show/1188860
OBS-URL: https://build.opensuse.org/package/show/openSUSE:Factory/votca?expand=0&rev=12
 2024-07-22 15:18:21 +00:00
Christoph Junghans
e8f938c5ac - 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])

OBS-URL: https://build.opensuse.org/package/show/science/votca?expand=0&rev=27
 2024-07-20 23:44:51 +00:00
Christoph Junghans
07b2b69f76 OBS-URL: https://build.opensuse.org/package/show/science/votca?expand=0&rev=26 2024-06-05 17:01:20 +00:00
Ana Guerrero
a432fdf0eb Accepting request 1178635 from science 
OBS-URL: https://build.opensuse.org/request/show/1178635
OBS-URL: https://build.opensuse.org/package/show/openSUSE:Factory/votca?expand=0&rev=11
 2024-06-05 15:42:29 +00:00
Christoph Junghans
38f626fe47 Accepting request 1178634 from home:cjunghans:branches:science 
- Add upsteam patch, 1032.patch, to fix build with newer boost

OBS-URL: https://build.opensuse.org/request/show/1178634
OBS-URL: https://build.opensuse.org/package/show/science/votca?expand=0&rev=24
 2024-06-05 03:29:45 +00:00
Ana Guerrero
6061f24dd1 Accepting request 1143680 from science 
- Drop python3-espressomd testing dependency, revert once 
  gh#espressomd/espresso#4856 is fixed.
- 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

OBS-URL: https://build.opensuse.org/request/show/1143680
OBS-URL: https://build.opensuse.org/package/show/openSUSE:Factory/votca?expand=0&rev=10
 2024-02-04 18:07:35 +00:00
Christoph Junghans
fd18394180 Accepting request 1143149 from home:cjunghans:branches:science 
- Drop python3-espressomd testing dependency, revert once 
  gh#espressomd/espresso#4856 is fixed.
- 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
- 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])
- Add 1083.patch to fix build with boost-1.82
- don't use mpi gromacs on ix86
- 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]) 
- Disable gromacs on 32-bit arm since it is missing
- Do not requires libint when xtp is disabled
- Adjust constraints to avoid rejecting too many workers, enable
  parallel builds with limit_build.
- Clean up specfile, remove obsolete __DATE__ mangling.
- only use python3-epressomd for testing on x86_64
- 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]) 
- Also obsoletes votca-csg-apps
- 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])- 
- Merge votca-{tools,csg,xtp} into one package

OBS-URL: https://build.opensuse.org/request/show/1143149
OBS-URL: https://build.opensuse.org/package/show/science/votca?expand=0&rev=22
 2024-01-31 22:18:36 +00:00
Christoph Junghans
6ffee21246 Accepting request 1141606 from home:cjunghans:branches:science 
- 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], #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

OBS-URL: https://build.opensuse.org/request/show/1141606
OBS-URL: https://build.opensuse.org/package/show/science/votca?expand=0&rev=21
 2024-01-25 22:21:44 +00:00
Ana Guerrero
e0a7acf0cf Accepting request 1126770 from science 
OBS-URL: https://build.opensuse.org/request/show/1126770
OBS-URL: https://build.opensuse.org/package/show/openSUSE:Factory/votca?expand=0&rev=9
 2023-11-16 19:28:34 +00:00
Christoph Junghans
5c2d47c868 Accepting request 1126769 from home:cjunghans:branches:science 
- 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])

OBS-URL: https://build.opensuse.org/request/show/1126769
OBS-URL: https://build.opensuse.org/package/show/science/votca?expand=0&rev=19
 2023-11-16 06:38:08 +00:00
Ana Guerrero
3acce84750 Accepting request 1125777 from science 
OBS-URL: https://build.opensuse.org/request/show/1125777
OBS-URL: https://build.opensuse.org/package/show/openSUSE:Factory/votca?expand=0&rev=8
 2023-11-14 20:42:45 +00:00
Christoph Junghans
6b4af1e6bb Accepting request 1125776 from home:cjunghans:branches:science 
- Add 1083.patch to fix build with boost-1.82

OBS-URL: https://build.opensuse.org/request/show/1125776
OBS-URL: https://build.opensuse.org/package/show/science/votca?expand=0&rev=17
 2023-11-14 02:00:25 +00:00
Dominique Leuenberger
4c358d6744 Accepting request 1046509 from science 
OBS-URL: https://build.opensuse.org/request/show/1046509
OBS-URL: https://build.opensuse.org/package/show/openSUSE:Factory/votca?expand=0&rev=7
 2023-01-03 14:06:27 +00:00
Klaus Kämpf
8124839254 Accepting request 1046312 from home:cjunghans:branches:science 
- don't use mpi gromacs on ix86

OBS-URL: https://build.opensuse.org/request/show/1046312
OBS-URL: https://build.opensuse.org/package/show/science/votca?expand=0&rev=15
 2023-01-03 12:25:05 +00:00
Dominique Leuenberger
95235f1a0b Accepting request 1045217 from science 
OBS-URL: https://build.opensuse.org/request/show/1045217
OBS-URL: https://build.opensuse.org/package/show/openSUSE:Factory/votca?expand=0&rev=6
 2022-12-25 14:14:56 +00:00
Christoph Junghans
fb13f5687e Accepting request 1044655 from home:Guillaume_G:branches:openSUSE:Factory:ARM 
- 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]) 
- Disable gromacs on 32-bit arm since it is missing
- Do not requires libint when xtp is disabled
- Adjust constraints to avoid rejecting too many workers, enable
  parallel builds with limit_build.
- Clean up specfile, remove obsolete __DATE__ mangling.
- only use python3-epressomd for testing on x86_64
- 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]) 
- Also obsoletes votca-csg-apps
- 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])- 
- Merge votca-{tools,csg,xtp} into one package

OBS-URL: https://build.opensuse.org/request/show/1044655
OBS-URL: https://build.opensuse.org/package/show/science/votca?expand=0&rev=13
 2022-12-24 14:49:56 +00:00
Dominique Leuenberger
cecc8f9110 Accepting request 1044186 from science 
OBS-URL: https://build.opensuse.org/request/show/1044186
OBS-URL: https://build.opensuse.org/package/show/openSUSE:Factory/votca?expand=0&rev=5
 2022-12-22 15:23:05 +00:00
Klaus Kämpf
1c0c74e80d Accepting request 1044134 from home:cjunghans:branches:science 
- 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])

OBS-URL: https://build.opensuse.org/request/show/1044134
OBS-URL: https://build.opensuse.org/package/show/science/votca?expand=0&rev=11
 2022-12-22 08:39:40 +00:00
Dominique Leuenberger
537f2c7c52 Accepting request 1041289 from science 
OBS-URL: https://build.opensuse.org/request/show/1041289
OBS-URL: https://build.opensuse.org/package/show/openSUSE:Factory/votca?expand=0&rev=4
 2022-12-08 15:51:59 +00:00
Christoph Junghans
68baf53c4f Accepting request 1040859 from home:StefanBruens:branches:science 
- Adjust constraints to avoid rejecting too many workers, enable
  parallel builds with limit_build.
- Clean up specfile, remove obsolete __DATE__ mangling.

OBS-URL: https://build.opensuse.org/request/show/1040859
OBS-URL: https://build.opensuse.org/package/show/science/votca?expand=0&rev=9
 2022-12-07 23:32:15 +00:00
Richard Brown
2d8584c3a8 Accepting request 991629 from science 
- only use python3-epressomd for testing on x86_64

OBS-URL: https://build.opensuse.org/request/show/991629
OBS-URL: https://build.opensuse.org/package/show/openSUSE:Factory/votca?expand=0&rev=3
 2022-07-29 14:48:15 +00:00
Christoph Junghans
1bb731a58e OBS-URL: https://build.opensuse.org/package/show/science/votca?expand=0&rev=7 2022-07-29 05:25:05 +00:00
Christoph Junghans
3be99245f9 OBS-URL: https://build.opensuse.org/package/show/science/votca?expand=0&rev=6 2022-07-29 05:23:44 +00:00
Dominique Leuenberger
775319f7a2 Accepting request 946727 from science 
OBS-URL: https://build.opensuse.org/request/show/946727
OBS-URL: https://build.opensuse.org/package/show/openSUSE:Factory/votca?expand=0&rev=2
 2022-01-16 22:18:07 +00:00
Christoph Junghans
0eec135b39 Accepting request 946726 from home:cjunghans:branches:science 
- 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]) 
- Also obsoletes votca-csg-apps
- 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])- 
- Merge votca-{tools,csg,xtp} into one package

OBS-URL: https://build.opensuse.org/request/show/946726
OBS-URL: https://build.opensuse.org/package/show/science/votca?expand=0&rev=5
 2022-01-16 02:50:34 +00:00
Dominique Leuenberger
ab7fbf34e6 Accepting request 941551 from science 
Merge votca-* into one package for more features and better testing.

OBS-URL: https://build.opensuse.org/request/show/941551
OBS-URL: https://build.opensuse.org/package/show/openSUSE:Factory/votca?expand=0&rev=1
 2021-12-20 20:06:10 +00:00
Christoph Junghans
2af6c311a8 OBS-URL: https://build.opensuse.org/package/show/science/votca?expand=0&rev=3 2021-12-19 22:37:26 +00:00
Christoph Junghans
634f751a85 OBS-URL: https://build.opensuse.org/package/show/science/votca?expand=0&rev=2 2021-12-19 22:36:46 +00:00
Christoph Junghans
a0149f071c Accepting request 941350 from home:cjunghans:branches:science 
Initial import

OBS-URL: https://build.opensuse.org/request/show/941350
OBS-URL: https://build.opensuse.org/package/show/science/votca?expand=0&rev=1
 2021-12-18 14:11:17 +00:00