votca/votca.changes

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Sat Jul 20 15:06:44 UTC 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])

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Mon Jun  3 21:40:05 UTC 2024 - Christoph Junghans <junghans@votca.org>

- Add upstream patch, 1032.patch, to fix build with newer boost

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Wed Jan 31 20:58:32 UTC 2024 - Christoph Junghans <junghans@votca.org>

- Drop python3-espressomd testing dependency, revert once 
  gh#espressomd/espresso#4856 is fixed.

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Thu Jan 25 14:33:26 UTC 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

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Thu Nov 16 04:24:41 UTC 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])

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Mon Nov 13 23:26:43 UTC 2023 - Christoph Junghans <junghans@votca.org>

- Add 1083.patch to fix build with boost-1.82

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Mon Jan  2 15:23:48 UTC 2023 - Christoph Junghans <junghans@votca.org>

- don't use mpi gromacs on ix86

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Wed Dec 21 22:25:15 UTC 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]) 

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Thu Dec 15 11:49:02 UTC 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

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Wed Dec  7 06:21:38 UTC 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.

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Fri Jul 29 05:23:54 UTC 2022 - Christoph Junghans <junghans@votca.org>

- only use python3-epressomd for testing on x86_64

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Sun Jan 16 01:10:58 UTC 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]) 

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Sun Dec 19 22:37:10 UTC 2021 - Christoph Junghans <junghans@votca.org>

- Also obsoletes votca-csg-apps

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Thu Dec 16 03:53:04 UTC 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])- 

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Mon Dec  6 11:27:23 UTC 2021 - Christoph Junghans <junghans@votca.org>

- Merge votca-{tools,csg,xtp} into one package