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.
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.zip
or
tar -xf crest-latest.tar.xz
The 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 | Note |
---|---|---|---|---|---|
CMake 3.28.3 | GNU (gcc 10.3.0) | OpenBLAS (with OpenMP) | dynamic | ✅ | |
CMake 3.28.3 | GNU (gcc 10.3.0) | MKL shared (oneAPI 2023.1) | dynamic | ✅ | |
CMake 3.28.3 | GNU (gcc 9.5.0) | MKL shared (oneAPI 2023.1) | dynamic | ✅ | |
CMake 3.28.3 | Intel (ifort /icc 2021.9.0) |
MKL static (oneAPI 2023.1) | dynamic | ⚠️ | OpenMP problem (#285) |
Meson 1.2.0 | Intel (ifort /icc 2021.9.0) |
MKL static (oneAPI 2023.1) | static | ✅ | continuous release build |
Meson 1.2.0 | 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 update
For more information about builds including subprojects see here.
Some basic build instructions can be found in the following dropdown tabs:
CMake
buildmeson
buildP. 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
P. Pracht, S. Grimme, C. Bannwarth, F. Bohle, S. Ehlert, G. Feldmann, J. Gorges, M. Müller, T. Neudecker, C. Plett, S. Spicher, P. Steinbach, P. Wesołowski, F. Zeller, J. Chem. Phys., 2024, 160, 114110. DOI: 10.1063/5.0197592
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