Conformer-Rotamer Ensemble Sampling Tool
This is the offical repository of the CREST program developed by the Grimme group in Bonn.
CREST is an extension to the xtb
program.
It functions as an IO based OMP scheduler (i.e., calculations are
performed by the xtb
program) and tool for the creation and analysation of
structure ensembles.
Documentation
The CREST documentation with installation instructions and application examples is hosted at https://crest-lab.github.io/crest-docs/.
Installation quick guide
For any installation make sure that you have correctly installed and sourced the xtb
program before attempting any calculations with CREST.
There are multiple possible ways of installing CREST.
For building the program from source we recommend the Intel ifort
and icc
compilers.
Precompiled binaries
To use the statically linked binaries (Intel compilers) that can be found at the release page, of this repository. Simply unpack the binary and add it to your PATH variable.
unzip crest.zip
The program should be directly executable in most cases.
Meson
For the setup an configuration of meson see also the meson setup page hosted at the xtb
repository.
The chain of commands to build CREST with meson is:
export FC=ifort CC=icc
meson setup _build --prefix=$PWD/_dist
meson install -C _build
When attempting to build with gfortran
and gcc
, add -Dla_backend=mkl
to the meson setup command. Tested with version 10.2 of the GNU compilers.
Cmake
For the setup of Cmake see also the Cmake setup page hosted at the xtb
repository.
Building CREST with CMake works with the following chain of commands:
export FC=ifort CC=icc
cmake -B _build -DCMAKE_BUILD_TYPE=Release
make -C _build
and to build the CREST binary
make -C _build
make
Building via In the src
directory a Makefile
can be found to build a statically linked binary. Modify the makefile to your requirements and build the program via
make
Conda
A conda-forge feedstock is maintained at https://github.com/conda-forge/crest-feedstock.
Installing CREST from the conda-forge
channel can be achieved by adding conda-forge
to your channels with:
conda config --add channels conda-forge
conda config --set channel_priority strict
Once the conda-forge
channel has been enabled, CREST can be installed with conda
:
conda install crest
Citations
-
P. Pracht, F. Bohle, S. Grimme, Phys. Chem. Chem. Phys., 2020, 22, 7169-7192. DOI: 10.1039/C9CP06869D
-
S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862. DOI: 10.1021/acs.jctc.9b00143
-
P. Pracht, S. Grimme, Chem. Sci., 2021, 12, 6551-6568. DOI: 10.1039/d1sc00621e
-
P. Pracht, C.A. Bauer, S. Grimme, J. Comput. Chem., 2017, 38, 2618-2631. DOI: 10.1002/jcc.24922
-
S. Spicher, C. Plett, P. Pracht, A. Hansen, S. Grimme, J. Chem. Theory Comput., 2022, 18, 3174-3189. DOI: 10.1021/acs.jctc.2c00239
License
CREST is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.
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.
Unless you explicitly state otherwise, any contribution intentionally submitted for inclusion in CREST by you, as defined in the GNU Lesser General Public license, shall be licensed as above, without any additional terms or conditions