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CREST Release versions 2.11.2 and older


2.11.2

  • More robust search for MKL in CMake build files by @awvwgk in #71
  • Allows compilation of CREST with OpenBLAS by @awvwgk in #78
  • Workaround for no convergence in svdcmp error in RMSD module by @pprcht in #89
  • QCG implementation by @cplett in #90

2.11.1

  • Various small fixes and printout changes (#33, #37, #46, #51, #58, #67)
  • Added asciidoc man page (#60)
  • Improved memory handling for topology detection (#63)
  • Added routine for reading a file with atomic charges for GFN-FF calculations (--charges) (#63)
  • Added a simple PDB input format reader (#44)
  • New routine for additional XH orientation sampling (--hflip/--noflip). Will be conducted by default after MTD sampling (#63, #70)

2.11

  • 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), see preprint

2.10.2

  • Code cleanup (pt. 2)
  • New flag -gfn2//gfnff, experimental composite mode, structure generation at GFN-FF level, energies at GFN2-xTB level (singlepoint calculations)
  • New flag -trev, reverse settings for tautomerization algorithm, i.e., first deprotonation then protonation
  • Bugfix: -scratch did not copy back the crest_ensemble.xyz file :beetle:
  • New flag -keepscratch to prohibit deletion of a scratch directory
  • Some minor printout changes and fixes
  • Bugfix: input error for automatic bond constraint (-cbonds) :beetle:

2.10

  • 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 :beetle:
  • Reduced memory consumption in ensemble sorting
  • Improved efficiency of ensemble sorting (for large ensembles)
  • Implemented automatic bond length constraint (-cbonds )

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Copyright © 2022-2023 Philipp Pracht.

CREST is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details.