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:
