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.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 | 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 updateFor more information about builds including subprojects see here.
Some basic build instructions can be found in the following dropdown tabs:
Building CREST with CMake works with the following chain of commands (in this example with gfortran/gcc compilers):
export FC=gfortran CC=gcc
cmake -B _buildand then to build the CREST binary
make -C _buildThe CMake build typically requires access to shared libraries of LAPACK and OpenMP. They must be present in the library paths at compile and runtime.
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.
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
-
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
@article{Pracht2020,
author ="Pracht, Philipp and Bohle, Fabian and Grimme, Stefan",
title ="Automated exploration of the low-energy chemical space with fast quantum chemical methods",
journal ="Phys. Chem. Chem. Phys.",
year ="2020",
volume ="22",
issue ="14",
pages ="7169-7192",
doi ="10.1039/C9CP06869D"
}
@article{Grimme2019,
author = {Grimme, Stefan},
title = {Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations},
journal = {J. Chem. Theory Comput.},
volume = {15},
number = {5},
pages = {2847-2862},
year = {2019},
doi = {10.1021/acs.jctc.9b00143}
}
@article{Pracht2021,
author ="Pracht, Philipp and Grimme, Stefan",
title ="Calculation of absolute molecular entropies and heat capacities made simple",
journal ="Chem. Sci.",
year ="2021",
volume ="12",
issue ="19",
pages ="6551-6568",
doi ="10.1039/D1SC00621E",
url ="http://dx.doi.org/10.1039/D1SC00621E"
}
@article{Pracht2017,
author = {Pracht, Philipp and Bauer, Christoph Alexander and Grimme, Stefan},
title = {Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites},
journal = {J. Comput. Chem.},
volume = {38},
number = {30},
pages = {2618-2631},
doi = {https://doi.org/10.1002/jcc.24922},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.24922},
year = {2017}
}
@article{Spicher2022,
author = {Spicher, Sebastian and Plett, Christoph and Pracht, Philipp and Hansen, Andreas and Grimme, Stefan},
title = {Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods},
journal = {J. Chem. Theory Comput.},
volume = {18},
number = {5},
pages = {3174-3189},
year = {2022},
doi = {10.1021/acs.jctc.2c00239}
}
@article{Pracht2022,
author = {Pracht, Philipp and Bannwarth, Christoph},
title = {Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods},
journal = {J. Chem. Theory Comput.},
volume = {18},
number = {10},
pages = {6370-6385},
year = {2022},
doi = {10.1021/acs.jctc.2c00578}
}
@article{Pracht2024,
author = {Pracht, Philipp and Grimme, Stefan and Bannwarth, Christoph and Bohle, Fabian and Ehlert, Sebastian and Feldmann, Gereon and Gorges, Johannes and M\"uller, Marcel and Neudecker, Tim and Plett, Christoph and Spicher, Sebastian and Steinbach, Pit and Weso\{}lowski, Patryk A. and Zeller, Felix},
title = "{CREST - A program for the exploration of low-energy molecular chemical space}",
journal = {J. Chem. Phys.},
volume = {160},
number = {11},
pages = {114110},
year = {2024},
month = {03},
issn = {0021-9606},
doi = {10.1063/5.0197592},
url = {https://doi.org/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
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