CREST Versions and Changelog

Recent binaries can be found on GitHub (Linux operating systems only).

Note

Release candidates and beta versions are not listed here.

Version 2.10 (20th Apr. 2020)
  • Major code cleanup (pt. 1)
  • Moved crest from xtb to its own repository
  • Proper SIGTERM and SIGINT handling implemented
  • Bugfix: Repaired integer overflow in ensemble sorting routine
  • Reduced memory consumption in ensemble sorting
  • Improved efficiency of ensemble sorting (for large ensembles)
  • Implemented automatic bond length constraint (-cbonds)
Version 2.9 (19th Feb. 2020)
  • Version consistent with main publication at PCCP
  • Literature references added, can be shown with --cite
Version 2.8.1
  • Minor bug fixes e.g. in -scratch, -gbsa
  • property mode now distinguished between hess and ohess
  • GFN-FF interface (requires xtb 6.3 or newer)
Version 2.8
  • Automated geometry optimization prior to calculations
  • New flags -dry, -scratch, -cinp, --constrain, -subrmsd
  • Initial framework for “property” mode (-prop)