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
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-------------------------------------------------------------------
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Wed Jan 31 20:58:32 UTC 2024 - Christoph Junghans <junghans@votca.org>
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- Drop python3-espressomd testing dependency, revert once
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gh#espressomd/espresso#4856 is fixed.
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2024-01-25 22:21:44 +00:00
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-------------------------------------------------------------------
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Thu Jan 25 14:33:26 UTC 2024 - Christoph Junghans <junghans@votca.org>
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- Dropped 1093.patch, merged upstream
|
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
|
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- fix links in README and doc ([gh#votca/votca#1091])
|
|
|
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- fix python shebang to python3 ([gh#votca/votca#1093])
|
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- Clean-up CI ([gh#votca/votca#1092], [gh#votca/votca#1095])
|
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- remove reference to old webpage ([gh#votca/votca#1094])
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- fix doc generation without pyxtp ([gh#votca/votca#1097])
|
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- Do not run gmx tests without libgromacs ([gh#votca/votca#1099])
|
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- KS-QMMM for single-particle states ([gh#votca/votca#1100])
|
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- Spin-orbitals from ORCA in QMMM ([gh#votca/votca#1101])
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- better unit test for DFT embedding ([gh#votca/votca#1102])
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2024-01-25 22:21:44 +00:00
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- Update to 2024
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2023-11-16 06:38:08 +00:00
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-------------------------------------------------------------------
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Thu Nov 16 04:24:41 UTC 2023 - Christoph Junghans <junghans@votca.org>
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- Drop 1083.patch - merged upstream
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- Add 1093.patch from upstream to fix python shebang
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- Update to 2023
|
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- fix pyxtp option restart ([gh#votca/votca#1074])
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- fix Changelog check ([gh#votca/votca#1070])
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- add python bindings for xtp ([gh#votca/votca#1061])
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- replaced pointers in MD2QM mapping ([gh#votca/votca#1075])
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- fixed typo in esp2multipole option ([gh#votca/votca#1076])
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- update MKL detection to MKL config ([gh#votca/votca#1053])
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- remove geometry optimization ([gh#votca/votca#1077])
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- remove all references to old pdf manual ([gh#votca/votca#1081])
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- replaced deprecated boost::progress headers ([gh#votca/votca#1083])
|
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|
|
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- drop intel classic builds from CI ([gh#votca/votca#1085])
|
|
|
|
|
- disable some libint2 warning and CI clean up ([gh#votca/votca#1088])
|
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- fix population analysis for embedded DFT ([gh#votca/votca#1089])
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- fix pyxtp xtp-tutorials ([gh#votca/votca#1090])
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- add note on gmx build for install ([gh#votca/votca#1052])
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- fix typos in esp2multipole options ([gh#votca/votca#1054])
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- Used sharedable lock in xtp ([gh#votca/votca#1057])
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- Make votca tests compile without OpenMP ([gh#votca/votca#1065])
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- increase tolerance for diabatization test ([gh#votca/votca#1039],
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[gh#votca/votca#1043])
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- removed boost::filesystem ([gh#votca/votca#1041])
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- clean up C++ defines ([gh#votca/votca#1044])
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- drop gmx-2022 builds from CI ([gh#votca/votca#1046])
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- update ccaching in CI ([gh#votca/votca#1048], [gh#votca/votca#1050])
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- add support for gmx-2023 api ([gh#votca/votca#1059])
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- updated formatting ([gh#votca/votca#1062])
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- remove stable branch workflow ([gh#votca/votca#1066])
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- Refactor changelog actions ([gh#votca/votca#1068])
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- fix CI build with icpx ([gh#votca/votca#1018])
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- implemented projection-based DFT embedding ([gh#votca/votca#964])
|
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|
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- Added LMO energy output and cube file generation ([gh#votca/votca#970])
|
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- fix typos in csg-tutorials xml files ([gh#votca/votca#980])
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- unitary optimization for localization of orbitals ([gh#votca/votca#971])
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- separate option for density max convergence tolerance in qmmm
|
|
|
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([gh#votca/votca#987])
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- Correct ECP charges added in Orca Molden reader ([gh#votca/votca#990])
|
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|
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|
- Implemented truncated basis for embedded DFT ([gh#votca/votca#991])
|
|
|
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- Implemented ER diabatization for BSE ([gh#votca/votca#988])
|
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- update esp++ spce tutorial to py3 ([gh#votca/votca#997])
|
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- 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])
|
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|
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- Clean up 3body Stillinger-Weber implement, docs and tutorial
|
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([gh#votca/votca#1012])
|
|
|
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|
- fixed options handling in xtp_autogen_mapping ([gh#votca/votca#1024])
|
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- Major CMake refactor ([gh#votca/votca#950], [gh#votca/votca#1022])
|
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|
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- Fix all doxygen warnings ([gh#votca/votca#1026])
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- basis and auxbasis are written to QMMM checkpoint file
|
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|
|
|
([gh#votca/votca#1030])
|
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|
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- iterations_max can now be zero ([gh#votca/votca#1033])
|
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|
|
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- add an XML check to csg_inverse ([gh#votca/votca#1031])
|
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- fix propane/imc and add propane/imc-ibiintra to csg-tutorials
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([gh#votca/votca#821])
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2023-11-14 02:00:25 +00:00
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-------------------------------------------------------------------
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Mon Nov 13 23:26:43 UTC 2023 - Christoph Junghans <junghans@votca.org>
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- Add 1083.patch to fix build with boost-1.82
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2023-01-03 12:25:05 +00:00
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-------------------------------------------------------------------
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Mon Jan 2 15:23:48 UTC 2023 - Christoph Junghans <junghans@votca.org>
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- don't use mpi gromacs on ix86
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2022-12-22 08:39:40 +00:00
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-------------------------------------------------------------------
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Wed Dec 21 22:25:15 UTC 2022 - Christoph Junghans <junghans@votca.org>
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- Update to 2022.1
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- fix PROJECT_VERSION in subdirs ([gh#votca/votca#951])
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- make csg_resample and csg_stat spacing consistent
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([gh#votca/votca#956])
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- fix build on FreeBSD ([gh#votca/votca#959])
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- update CI container names ([gh#votca/votca#961])
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- Fix gw quadrature scheme ([gh#votca/votca#967])
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- update install guide for spack ([gh#votca/votca#972],
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[gh#votca/votca#974])
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- drop gmx-2021 builds from CI ([gh#votca/votca#976])
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- update syntax for cmake 3.23 ([gh#votca/votca#978])
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- fix CI build on Ubuntu ([gh#votca/votca#981])
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- fix CI builds with icpx ([gh#votca/votca#984],
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[gh#votca/votca#1004])
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- fix CI builds with ESPResSo 4.2.0 ([gh#votca/votca#993])
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- fix localization issue ([gh#votca/votca#998],
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[gh#votca/votca#1000])
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- update github actions to new versions ([gh#votca/votca#1007],
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[gh#votca/votca#1013])
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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
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-------------------------------------------------------------------
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Thu Dec 15 11:49:02 UTC 2022 - Guillaume GARDET <guillaume.gardet@opensuse.org>
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- Disable gromacs on 32-bit arm since it is missing
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- Do not requires libint when xtp is disabled
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2022-12-07 23:32:15 +00:00
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-------------------------------------------------------------------
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Wed Dec 7 06:21:38 UTC 2022 - Stefan Brüns <stefan.bruens@rwth-aachen.de>
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- Adjust constraints to avoid rejecting too many workers, enable
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parallel builds with limit_build.
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- Clean up specfile, remove obsolete __DATE__ mangling.
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2022-07-29 05:25:05 +00:00
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-------------------------------------------------------------------
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Fri Jul 29 05:23:54 UTC 2022 - Christoph Junghans <junghans@votca.org>
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- only use python3-epressomd for testing on x86_64
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2022-01-16 02:50:34 +00:00
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-------------------------------------------------------------------
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Sun Jan 16 01:10:58 UTC 2022 - Christoph Junghans <junghans@votca.org>
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- Update to 2022
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- fix some icpc warnings ([gh#votca/votca#934])
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- only check for pytest if testing is enabled
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([gh#votca/votca#930])
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- exclude some builds from CI ([gh#votca/votca#940],
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[gh#votca/votca#942], [gh#votca/votca#944],
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[gh#votca/votca#945])
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- update interface documentation ([gh#votca/votca#939])
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- update install guide for binary packages
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([gh#votca/votca#936])
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- fixed sigma plot options passing ([gh#votca/votca#943])
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2021-12-18 14:11:17 +00:00
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-------------------------------------------------------------------
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2021-12-19 22:37:26 +00:00
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Sun Dec 19 22:37:10 UTC 2021 - Christoph Junghans <junghans@votca.org>
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- Also obsoletes votca-csg-apps
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-------------------------------------------------------------------
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2021-12-18 14:11:17 +00:00
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Thu Dec 16 03:53:04 UTC 2021 - Christoph Junghans <junghans@votca.org>
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2022-01-16 02:50:34 +00:00
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- Update to 2022-rc.2
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2021-12-18 14:11:17 +00:00
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- fix iqm merge orbitals command ([gh#votca/votca#907])
|
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- fix bug in basisset serialization that caused wrong Vxc values
|
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|
in GW ([gh#votca/votca#910])
|
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|
|
|
- update performance compilation info ([gh#votca/votca#911])
|
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|
|
- license for monorepo and all license files rst -> plain text
|
|
|
|
|
([gh#votca/votca#912], [gh#votca/votca#913])
|
|
|
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|
- use python3 in xtp-tutorials ([gh#votca/votca#917])
|
|
|
|
|
- bump required boost version to 1.71 ([gh#votca/votca#915],
|
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|
[gh#votca/votca#916])
|
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|
|
|
- clean up NOTICE files ([gh#votca/votca#919])
|
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- rm PYTHON_INSTDIR from VOTCARC ([gh#votca/votca#924])
|
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|
- update citation in xtp README ([gh#votca/votca#925])
|
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- fix install permission of tutorials ([gh#votca/votca#926])-
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-------------------------------------------------------------------
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Mon Dec 6 11:27:23 UTC 2021 - Christoph Junghans <junghans@votca.org>
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- Merge votca-{tools,csg,xtp} into one package
|
