e52c0b195c
- 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]) - 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]) - 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]) - Add upstream patch, 1032.patch, to fix build with newer boost - 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
Atri Bhattacharya2025-04-02 16:21:42 +00:00
e08eaf6a77
Accepting request 1204594 from science
Ana Guerrero2024-09-30 13:40:40 +00:00
c513e196c2
Accepting request 1204593 from home:cjunghans:branches:science
Christoph Junghans
2024-09-29 21:34:13 +00:00
bcdda83e84
Accepting request 1188860 from science
Ana Guerrero2024-07-22 15:18:21 +00:00
d2c3c37efd
Accepting request 1188859 from home:cjunghans:branches:science
Christoph Junghans
2024-07-20 23:44:51 +00:00
Ana Guerrero
Atri Bhattacharya
Christoph Junghans
Dominique Leuenberger
Klaus Kämpf
Richard Brown