Recent Releases of VOTCA
VOTCA - v2024.2
- Editorial changes for v2024.1 JOSS paper (#1148, #1153, #1154)
- Fix permissions on some scripts (#1150)
- Fix exit code on some scripts (#1151)
- Update CITATION.cff (#1155)
- Clean up CI (#1146, #1160, #1161, #1162)
- supporting ORCA6 logfile reading (#1157)
Scientific Software - Peer-reviewed
- C++
Published by votca-bot over 1 year ago
VOTCA - v2024.1
- csg_reupdate: remove commented out dosteep (#1103)
- CI: drop gmx2023, add gmx2024 (#1106)
- new option to ignore segment types in KMC (#1105)
- fixed dftcoupling option path (#1107)
- cmake: fix MKL detection (#1110)
- cmake: handover GMX options transparently (#1108)
- CI: Switch Intel build to Ubuntu (#1111)
- CI: update GitHub actions (#1112)
- Fix Python print in hoomd tutorial (#1118)
- CI: fix warnings (#1119, #1122, #1130, #1138)
- votca_help2doc: fix python warnings (#1121)
- Fix build with boost-1.85.0 (#1123)
- make some interpreters explicit (#1125, #1129)
- cmake: update hdf5 detection for cmake hdf5 (#1126, #1127)
- scripts: use sed in posix way (#1128)
- add CI on FreeBSD (#1124)
- Fix Sphinx build (#1131)
- add CONTRIBUTING.md (#1133)
- csg_table fix (#1134)
- Added v2024 JOSS paper and link to older pubs (#1132)
- DFT and GW-BSE theory section in manual (#1135)
- add rate theory part to XTP manual section (#1136)
- adding transport model section to XTP manual (#1137)
- switching optimizer in XTP tutorial (#1139, #1140)
- csg-tutorials: auto-detect gmx binary (#1144)
- add crest documentation (#1145)
Scientific Software - Peer-reviewed
- C++
Published by votca-bot over 1 year ago
VOTCA - v2024
- fix links in README and doc (#1091)
- fix python shebang to python3 (#1093)
- Clean-up CI (#1092, #1095)
- remove reference to old webpage (#1094)
- fix doc generation without pyxtp (#1097)
- Do not run gmx tests without libgromacs (#1099)
- KS-QMMM for single-particle states (#1100)
- Spin-orbitals from ORCA in QMMM (#1101)
- better unit test for DFT embedding (#1102)
Scientific Software - Peer-reviewed
- C++
Published by votca-bot about 2 years ago
VOTCA - v2023
- fix pyxtp option restart (#1074)
- fix Changelog check (#1070)
- add python bindings for xtp (#1061)
- replaced pointers in MD2QM mapping (#1075)
- fixed typo in esp2multipole option (#1076)
- update MKL detection to MKL config (#1053)
- remove geometry optimization (#1077)
- remove all references to old pdf manual (#1081)
- replaced deprecated boost::progress headers (#1083)
- drop intel classic builds from CI (#1085)
- disable some libint2 warning and CI clean up (#1088)
- fix population analysis for embedded DFT (#1089)
- fix pyxtp xtp-tutorials (#1090)
Scientific Software - Peer-reviewed
- C++
Published by votca-bot over 2 years ago
VOTCA - v2023-rc.2
- add note on gmx build for install (#1052)
- fix typos in esp2multipole options (#1054)
- Used sharedable lock in xtp (#1057)
- Make votca tests compile without OpenMP (#1065)
- increase tolerance for diabatization test (#1039, #1043)
- removed boost::filesystem (#1041)
- clean up C++ defines (#1044)
- drop gmx-2022 builds from CI (#1046)
- update ccaching in CI (#1048, #1050)
- add support for gmx-2023 api (#1059)
- updated formatting (#1062)
- remove stable branch workflow (#1066)
- Refactor changelog actions (#1068)
- fix CI build with icpx (#1018)
Scientific Software - Peer-reviewed
- C++
Published by votca-bot over 2 years ago
VOTCA - v2023-rc.1
- implemented projection-based DFT embedding (#964)
- Added LMO energy output and cube file generation (#970)
- fix typos in csg-tutorials xml files (#980)
- unitary optimization for localization of orbitals (#971)
- separate option for density max convergence tolerance in qmmm (#987)
- Correct ECP charges added in Orca Molden reader (#990)
- Implemented truncated basis for embedded DFT (#991)
- Implemented ER diabatization for BSE (#988)
- update esp++ spce tutorial to py3 (#997)
- Truncated GW-in-DFT embedded in static/polar MM implemeted (#1003)
- reducing XTP tutorial size (#1020, #1025)
- Clean up 3body Stillinger-Weber implement, docs and tutorial (#1012)
- fixed options handling in xtpautogenmapping (#1024)
- Major CMake refactor (#950, #1022)
- Fix all doxygen warnings (#1026)
- basis and auxbasis are written to QMMM checkpoint file (#1030)
- iterations_max can now be zero (#1033)
- add an XML check to csg_inverse (#1031)
- fix propane/imc and add propane/imc-ibiintra to csg-tutorials (#821)
Scientific Software - Peer-reviewed
- C++
Published by votca-bot about 3 years ago
VOTCA - v2022.1
- fix PROJECT_VERSION in subdirs (#951)
- make csgresample and csgstat spacing consistent (#956)
- fix build on FreeBSD (#959)
- update CI container names (#961)
- Fix gw quadrature scheme (#967)
- update install guide for spack (#972, #974)
- drop gmx-2021 builds from CI (#976)
- update syntax for cmake 3.23 (#978)
- fix CI build on Ubuntu (#981)
- fix CI builds with icpx (#984, #1004)
- fix CI builds with ESPResSo 4.2.0 (#993)
- fix localization issue (#998, #1000)
- update github actions to new versions (#1007, #1013)
Scientific Software - Peer-reviewed
- C++
Published by votca-bot about 3 years ago
VOTCA - v2022
- fix some icpc warnings (#934)
- only check for pytest if testing is enabled (#930)
- exclude some builds from CI (#940, #942, #944, #945)
- update interface documentation (#939)
- update install guide for binary packages (#936)
- fixed sigma plot options passing (#943)
Scientific Software - Peer-reviewed
- C++
Published by votca-bot about 4 years ago
VOTCA - v2022-rc.2
- fix iqm merge orbitals command (#907)
- fix bug in basisset serialization that caused wrong Vxc values in GW (#910)
- update performance compilation info (#911)
- license for monorepo and all license files rst -> plain text (#912, #913)
- use python3 in xtp-tutorials (#917)
- bump required boost version to 1.71 (#915, #916)
- clean up NOTICE files (#919)
- rm PYTHON_INSTDIR from VOTCARC (#924)
- update citation in xtp README (#925)
- fix install permission of tutorials (#926)
Scientific Software - Peer-reviewed
- C++
Published by votca-bot about 4 years ago
VOTCA - v2022-rc.1
- create script to convert help to rst (votca/tools#312, votca/tools#328)
- add rst pages to doc (votca/tools#330, votca/tools#332)
- remove tex and man output from app class (votca/tools#329)
- fix example rst section (votca/tools#327, votca/tools#339)
- remove author and copyright from rst (votca/tools#331)
- fix rst warnings (votca/tools#334, votca/tools#346, votca/tools#348)
- export PYTHONPATH in VOTCARC (votca/tools#340)
- drop csh support in VOTCARC (votca/tools#342)
- add missing cmath include (votca/tools#351)
- removed eigenvalue algorithm, now done by eigen (votca/tools#352)
- Added N-DimVector (votca/tools#360)
- properties can be removed and string conversion much improved (votca/tools#365)
- adapted tokenizer api (votca/tools#367)
- improve mkl linkage and threading backend selection (votca/tools#371, votca/tools#383)
- removed tex option (votca/tools#372)
- made membervariable format consistent (votca/tools#373)
- added AddTree to property (votca/tools#374)
- added optionshandler (votca/tools#375)
- made bool conversion more restrictive (votca/tools#366)
- made factory more general (votca/tools#377)
- generate manpage & rst using votca_help2man (votca/csg#637, votca/csg#638, votca/csg#640, votca/csg#641)
- format csg_orientcorr help for rst conversion (votca/csg#648)
- update help of functions_common for rst (votca/csg#650)
- switched topology map to using unique_ptr (votca/csg#651)
- switch to using unique_ptr for cgmoleculedef (votca/csg#652)
- switch boundary conditions to unique_ptr (votca/csg#654)
- switch NBList to unique_ptr (votca/csg#659)
- switch csgapplication worker to unique_ptr (votca/csg#660)
- remove use of new with splines in csg_fmatch (votca/csg#662)
- update boost test floating point comparison header (votca/csg#663)
- switch mutex to unique_ptr (votca/csg#664)
- standardize header formatting (votca/csg#661)
- clean up memory management in partial_rdf (votca/csg#665)
- deleted unused makefile (votca/csg#666)
- memory management of molecules fixed (votca/csg#657)
- switched memory management of residues using boost_deque (votca/csg#655)
- store beads directly in boost deque (votca/csg#656)
- switched molecule stable_vector to boost deque (votca/csg#667)
- convert maps to unique_ptrs (votca/csg#653)
- add iterative integral equation (iie) method (votca/csg#675)
- fix issues with IHNC (newton-mod) Integral equation method (votca/csg#683, votca/csg#700)
- fix links in documentation (votca/csg#686, votca/csg#687, votca/csg#688)
- use ndim vector instead of std::vector (votca/csg#689)
- adapted tokenizer api (votca/csg#693)
- made membervariable format consistent (votca/csg#694)
- add ability to run ibi as a postupd method (votca/csg#696)
- removed unused functions (votca/csg#702)
- reworked lammps molecule naming (votca/csg#703)
- Updated doxygen intro (votca/csg#712)
- Updated coordinate precision (votca/xtp#638)
- Refactored energy corrections in RPA outside QPs (votca/xtp#577)
- Made SetupCptTable static (votca/xtp#650)
- using libecpint for pseudo potentials (votca/xtp#588)
- implement fchk writer (votca/xtp#649)
- Fixing BSE triplet storage (votca/xtp#653) (votca/xtp#654)
- added transpose to CudaMatrix (votca/xtp#657)
- generate manpage using votca_help2man (votca/xtp#655, votca/xtp#659)
- Fix script rst generation (votca/xtp#656)
- Clean scripts (votca/xtp#668)
- Read MO coefficients computed with orca from the molden file instead of the .gbw binary (votca/xtp#589)
- fix lxml detection in cmake (votca/xtp#670)
- extend fchk writer with option to print single KS state densities and densities relative to the ground state (votca/xtp#662)
- added a more general constructor to cudamatrix (votca/xtp#671)
- removed lapack routine for solving BSE and added GPU support (votca/xtp#672)
- changed return value from reference to a copy (votca/xtp#676)
- add CodeQL static analysis to GitHub Actions (votca/xtp#677)
- redo openmp_cuda api, correct davidson for non symmetric problems. (votca/xtp#684)
- changed molecule in csg topology container to actual object instead of pointer (votca/xtp#683)
- remove codecov comments from inside code at PR (votca/xtp#686)
- count the number of available CPUs for autogen_mapping script (votca/xtp#688)
- added a checkpoint reader to jobtopology class (votca/xtp#691)
- fixed issue with molden file path and orca executable path (votca/xtp#692)
- Fixed bug in mapping (votca/xtp#690)
- added support for external fields in DFT (votca/xtp#698)
- allocate threecenter matrices in parallel (votca/xtp#701)
- use NDimVector instead of std::vector in vxcgrid. (votca/xtp#703)
- Fixing the tutorial (votca/xtp#705)
- adapted tokenizer api (votca/xtp#707)
- move OpenMP detection to tools (votca/xtp#709)
- refactored applications (votca/xtp#710)
- add command line option for number of gpus (votca/xtp#711)
- reworked iqm statefile reading (votca/xtp#712)
- made membervariable format consistent (votca/xtp#713)
- updated benchmark (votca/xtp#714)
- reworked commandline options (votca/xtp#715)
- renamed cmd line arguments in xtp_parallel (votca/xtp#718)
- added incremental Fock matrix building (votca/xtp#716)
- disable codeql check in GitHub Actions (votca/xtp#720)
- replace std::vector by Eigen::Array
- overhaul complete option handling (votca/xtp#704)
- Fixed exciton options checking (votca/xtp#726)
- added basis gpu runner and test to suite (votca/xtp#725)
- turned sigma choice into a factory (votca/xtp#731)
- use middleRows-Cols and refactor numerical integration (votca/xtp#732)
- increase performance of numerical integration (votca/xtp#733)
- upgrade xtp to cxx17 (votca/xtp#737, #880)
- Remove unused variables (votca/xtp#742)
- fix issue with writing strings to hdf5 files (votca/xtp#743)
- Merge submodules in monorepo (#763, #768, #816, #822, #849)
- xtp: Fix HDF5 issue on FreeBSD (#760, #848)
- update documentation (#852, #877)
- add vscode to gitignore (#853)
- re-enable GPU build (#854)
- disable test_random test on valgrind (#855)
- introduce global changelog (#858)
- clean up github actions and merge votca/actions (#859, #867, #874, #878, #883, #894)
- fix warning on intel compiler (#861)
- added gpu benchmark for xtp (#857)
- Remove submodules from doc and actions (#865)
- updated libint to 2.7 (#864)
- added xtpmodifyjobfile to extract jobs from large jobfile (#840)
- rename auxiliary basissets to aux-
(#871) - added documentation about architecture to votca and votca-xtp (#869)
- check for gmx-2019 in csg-tutorials (#875)
- added the full basissets to the orb checkpoint file (#863)
- return default for empty strings in option file (#873)
- replaced removed std::bind2nd by lambda (#881)
- change error to warning in reading lammps bonds (#884)
- add a citation.cff file (#845)
- improve support for Intel compilers (#882, #892)
- cmake: allow libint2 detections through cmake (#888)
- allow libxc detection through cmak (#890)
- bump required cmake version to 3.13 to support -B option (#887, #893)
- changed hard coded file to option value in eqm.cc (#900)
- inject march=native by default and add cmake option for valgrind tests (#896, #903)
- add performance compilation info (#895)
- Read number of alpha electrons from orca log, not from molden (#901)
- Refactor parsing of the tasks_string (#902)
- set correct filename for initial guess from monomer orbitals (#904)
Scientific Software - Peer-reviewed
- C++
Published by votca-bot about 4 years ago
VOTCA - v2021-rc.1
Scientific Software - Peer-reviewed
- C++
Published by votca-bot about 5 years ago