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.
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.
Use the statically linked binaries (Intel Compiler 2019.6.324) that can be found at the release page, of this repository. Simply unpack the binary and add it to your PATH variable.
tar -xvzf crest.tgz
The program should be directly executable in most cases.
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
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_intel -DCMAKE_BUILD_TYPE=Release
make -C _build_intel
To install the crest
binaries to /usr/local
use (might require sudo
)
make -C _build_intel install
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_intel --prefix=$PWD/_dist
meson install -C _build_intel
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.
This repository contains several examples for default applications of crest
.
See examples
. To test the installation please try to run example 0.
The crest
documentation is hosted at read-the-docs.
-
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
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