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CREST Release 3.0 Preview

CREST 3.0 preview

CREST 3.0 Preview

  • New input file reader
  • Energy- and gradient-based interface for calculations
  • Standalone ANCOPT implementation (RF optimizer with BFGS update step in approximate normal coordinates)
  • Standalone MD and metadynamics module
  • Standalone implementation of geometrical constraints
  • New minimum energy crossing point (MECP) algorithm (see Examples/MECP Calaculations)
  • Integration of the tblite API

To try out new implementations of CREST 3, build the development version from source. Note, that development is done with intel (ifort/icc) compilers, so there might be some issues for GNU (gfortran/gcc) builds. The respective code can be found in the 3.0dev branch of the repository:

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Copyright © 2022 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.