README

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.

.. note::

Manuscript: https://doi.org/10.6028/jres.123.004

Website: https://pages.nist.gov/feasst/

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

Features

.. image:: dev/sphinx/feasst.png :target: https://pages.nist.gov/feasst :align: right

The :doc:/plugin/README is summarized as follows:

Monte Carlo simulation techniques

• Metropolis
• Wang-Landau
• Transition-matrix
• Mayer-sampling

Thermodynamic ensembles

• Microcanonical ensemble
• Canonical ensemble
• Grand canonical ensemble
• Temperature and growth expanded ensembles

Monte Carlo trials

• Translation, rotation, crankshaft, pivot
• Rigid cluster rotation and translation
• Configurational bias transfers and partial regrowth
• Dual-cut configurational bias
• Aggregation volume bias
• Reptation
• Branches

Interaction potentials

• Hard spheres
• Lennard-Jones with LRC, cut and force shift
• Patchy 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

Modern software

• Interface with C++ or as a Python module
• OpenMP parallelization and prefetching
• Checkpoint files to save, restart and analyze simulations

How to install (e.g., compile the executables).

.. code-block:: bash

[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, which is used to start a simulation, and rst, which is used to restart a simulation, should now be located in /path/to/feasst/build/bin/.

Troubleshooting install

Please :doc:/CONTACT us if you run into an issue not listed below.

CentOS 7

CMake version is usually too old.
Try the command cmake3 instead of cmake.

Rocky 8

• yum install gcc-c++

Ubuntu 16

* 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.

macOS Mojave

• for omp, try brew install libomp

Windows 10

* 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.

.. code-block:: bash

    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

.. include:: CONTACT.rst

.. include:: DISCLAIMER.rst

.. include:: LICENSE.rst