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CHANGELOG.rst

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For more detailed information about the changes see the history of the repository.

Version 2024-dev

  • 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)

Version 2023-rc.2 (released XX.02.23)

  • 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)

Version 2023-rc.1 (released 02.02.23)

  • 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)

Version 2022.2 (released XX.12.22)

  • fix CI build with icpx (#1018)

Version 2022.1 (released 21.12.22)

  • 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, #1028)

Version 2022 (released 15.01.22)

  • 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)

Version 2022-rc.2 (released 16.12.21)

  • 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)

Version 2022-rc.1 (released 26.11.21)

Version 2021.2 and earlier

  • see tools/LEGACY_CHANGELOG.rst
  • see csg/LEGACY_CHANGELOG.rst
  • see xtp/LEGACY_CHANGELOG.rst