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 2.11 (1. Feb. 2020)

  • Code cleanup (pt. 2)

  • Moved crest source code to the repository

  • Rewritten ensemble sorting routine CREGEN

  • Connectivity/topology checks in CREGEN (can be turned off with --notopo)

  • Optional PCA and k-Means clustering after sorting (--cluster <number>)

  • Multiple smaller tools and improvements implemented

  • Updated input reader for Turbomole coord, .xyz and 3D .sdf (V2000,V3000) formats

  • Turned off zsort default input sorting of coordinates

  • Enabled --alpb usage (new implicit solvation model in xtb)

  • Reduced creation of files during optimizations

  • Dedicated ensemble entropy (--entropy) mode and iMTD-sMTD workflow (--v4)

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)