The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free, open-source, public domain software to conduct molecular and particle-based simulations with Monte Carlo methods.
Website DOI: https://doi.org/10.18434/M3S095
Code repository: https://github.com/usnistgov/feasst
Discussion list: https://groups.google.com/a/list.nist.gov/d/forum/feasst
The features available in the Text Interface are summarized as follows:
Monte Carlo simulation techniques
Temperature and growth expanded ensembles
Lennard-Jones and Mie with cut/force shift and corrections
Hard spheres and square wells
Patchy and anisotropic particles
Yukawa and charged interactions
Ewald summation and 2D slab correction
Bonds, angles and dihedrals
TraPPE small molecules and n-alkanes
Slab, cylindrical and spherical confinement
Cell list and neighbor list
Monte Carlo trials
Translation, rotation, crankshaft and pivot
Rigid cluster rotation and translation
Configurational bias transfers and partial regrowth
Dual-cut configurational bias
Aggregation volume bias
Interface as text input, C++ or Python module
OpenMP parallelization and prefetching
Checkpoint files to save, restart and analyze simulations
How to get started
First, compile the executables as described below. Second, find Tutorials that are closest to what you would like to accomplish. Third, reproduce the expected result of those tutorials. Fourth, use the Text Interface documentation to better understand and modify the tutorial to accomplish your goals. When you Contact us with issues, include the text input file instead of the python script that generates that text file.
How to install (i.e., compile the executables)
[apt/yum/brew] install g++ cmake git python3 git clone https://github.com/usnistgov/feasst.git mkdir feasst/build cd feasst/build cmake .. make install -j4 # optional python packages for feasst tutorials pip install ../pyfeasst jupyter matplotlib pandas scipy
The executables fst and rst should appear in /path/to/feasst/build/bin/. Text input files are run using fst < input.txt while simulations are restarted using rst checkpoint.txt. It is important to provide pip a path to the specific pyfeasst directory in feasst to ensure the versions match (e.g., do not leave out the “../” above).
Please Contact us if you run into an issue not listed below.
CMake version is usually too old. Try the command cmake3 instead of cmake.
yum install gcc-c++
Update to CMake 3 (https://cmake.org/download/)
Ubuntu 18, 20, 22
We are not aware of any install issues with these OS.
Cray (NERSC CORI)
OpenMP functions may not work unless the cray programming environment is disabled.
for omp, try brew install libomp
Install Windows subsystem for Linux (Ubuntu 16)
See Ubuntu 16
Documentation for a specific version of FEASST
You can access the documentation of a specific version of FEASST as follows.
git clone https://github.com/usnistgov/feasst.git cd feasst git checkout nist-pages git log # find the commit of your version from git log # (e.g., 0.19.0 is a50b4fe943832f012373f23658a9497990d70d21) git checkout a50b4fe943832f012373f23658a9497990d70d21 google-chrome index.html
Harold Wickes Hatch
Any and all bug reports are greatly appreciated in order to improve FEASST.
The following checklist is recommended to improve reproducibility so that I can get back to you more quickly.
Reproduce the issue with a minimal example to reduce the complexity, run time and file size.
Provide all output.
Provide the version (for a git install, bash command “git describe –abbrev=10 –dirty –always –tags” and commit from git log).
Provide the user code (e.g., input text file, C++ with int main() or .py file).
For installation errors, include the output of the “cmake ..” command on an empty build directory.
Certain commercial firms and trade names are identified in this document in order to specify the installation and usage procedures adequately. Such identification is not intended to imply recommendation or endorsement by the National Institute of Standards and Technology, nor is it intended to imply that related products are necessarily the best available for the purpose.
This license was obtained from https://www.nist.gov/director/licensing (revised as of July 2017).
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