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layout: default

title: Release 3.0 Preview

parent: Releases

nav_order: 2

toc: false

summary: “Notes for the upcomming CREST version”

permalink: /page/releases/release_preview.html


# CREST Release 3.0 Preview

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<div class="label label-green">CREST 3.0 preview</div>


# #

## 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

- Integration of a GFN0-xTB API (see J. Phys. Chem. Lett. 2023, 14, 19, 4440–4448)

- Integration of the TOML-F parser



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 © 2022-2024 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.