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)

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)

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)

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 xtp_autogen_mapping (#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)

v2022.1

• fix PROJECT_VERSION in subdirs (#951)
• make csg_resample and csg_stat 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)

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)

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)

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<bool,..> (votca/xtp#719)
• 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 xtp_modify_jobfile to extract jobs from large jobfile (#840)
• rename auxiliary basissets to aux-<basisset_name> (#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)

v2021.2

Version bumped to 2021.2

v2021.1

Version bumped to 2021.1