The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) [1] software, released in 2017, has enabled numerous collaborations with industrial, academic and government scientists to predict equilibrium properties of complex fluids with applications in pharmaceutical development, enhanced oil recovery and materials design. Continuous validation is the most important task for any scientific software developer with efficiently-designed and automated tests that require reproducible reference data, such as the NIST Standard Reference Simulation Website (SRSW) [2]. Documentation and tutorials coupled to the highest-level of these automated tests enables users to build confidence and perform their own calculations. Practical issues such as user-contributed code, checkpointing, restarting and dependencies will also be discussed, along with software interoperability examples of server-client C++, Python and MPI interfaces.
[1] “Monte Carlo molecular simulations with FEASST version 0.25.1,” H. W. Hatch, D. W. Siderius and V. K. Shen, J. Chem. Phys., 161, 9, 092501, 2024.
[2] “NIST Standard Reference Simulation Website” V. K. Shen, D.W. Siderius, W. P. Krekelberg, and H. W. Hatch, Eds., NIST Standard Reference Database Number 173, National Institute of Standards and Technology, Gaithersburg MD, 20899, https://doi.org/10.18434/T4M88Q
