CREST (originally abbreviated from Conformer-Rotamer Ensemble Sampling Tool) is a program for the automated exploration of the low-energy molecular chemical space. It functions as an OMP scheduler for calculations with efficient force-field and semiempirical quantum mechanical methods such as xTB, and provides a variety of capabilities for creation and analysis of structure ensembles.
NOTE: This is the 3.0 pre-release. Please report any bugs or issues ASAP. The program can be switched back to its previous behaviour via the --legacy option.
The CREST documentation with installation instructions and application examples is hosted at:
For any installation make sure that you have correctly installed and sourced the xtb program before attempting any calculations with CREST.
While xtb is technically not needed for the primary runtypes of CREST versions >3.0 thanks to an integration of tblite, some functionalities, like QCG, still require it!
There are multiple possible ways of installing CREST.
For building the program from source we recommend the Intel ifort and icc compilers (the continuous release build uses the 2023.1.0 version of these compilers).
Detailed build instructions can be found at https://crest-lab.github.io/crest-docs/page/installation.
To use the statically linked binaries (Intel compilers)
that can be found at the release page,
of this repository.
The most recent program version is automatically build (meson/ifort) from the main branch and can be found at the continous release page.
Simply unpack the binary and add it to your PATH variable.
unzip crest.zipor
tar -xf crest-latest.tar.xzThe program should be directly executable.
Working and tested builds of CREST (mostly on Ubuntu 20.04 LTS):
| Build System | Compiler | Linear Algebra Backend | Build type | Status |
|---|---|---|---|---|
| CMake | GNU (gcc 10.3.0) | OpenBLAS (with OpenMP) | dynamic | ✅ |
| CMake | GNU (gcc 10.3.0) | MKL shared (oneAPI 2023.1) | dynamic | ✅ |
| Meson | Intel (ifort/icc 2021.9.0) |
MKL static (oneAPI 2023.1) | static | ✅ |
| Meson | Intel (ifort 2021.9.0/icx 2023.1.0) |
MKL static (oneAPI 2023.1) | static | ✅ |
Generally, subprojects should be initialized for the default build options, which can be done by
git submodule init
git submodule updateFor more information about builds including subprojects see here.
Some basic build instructions can be found in the following dropdown tabs:
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 _buildThe meson build of CREST is mainly focused on and tested with the Intel ifort/icc compilers.
When using newer versions of Intel's oneAPI, replacing icc with icx should work. Please refrain from using ifx instead of ifort, however.
When attempting to build with gfortran and gcc, add -Dla_backend=mkl to the meson setup command. Compatibility with the GNU compilers might be limited. We recommend the CMake build (see below) in this instance.
By default the meson build will create a statically linked binary.
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=gfortran CC=gcc
cmake -B _build -DCMAKE_BUILD_TYPE=Releaseand then to build the CREST binary
make -C _buildThe CMake build of CREST is focused on and tested with the GNU gfortran/gcc compilers. The Intel compilers could technically be used as well, but in our experience the respective build is more fragile than its static meson counterpart.
By default the CMake build will create a dynamically linked binary.
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
The confa-forge distribution is based on a CMake/gfortran build.
-
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
-
P. Pracht, C. Bannwarth, J. Chem. Theory Comput., 2022, 18 (10), 6370-6385. DOI: 10.1021/acs.jctc.2c00578
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