pyRISM

A Rust implementation of the RISM equations

Currently Implemented Features

• XRISM and DRISM for neat liquids, mixtures, and solute-solvent systems
• Picard, Ng, and MDIIS Solvers (more to come!)
• Compressed solvent-solvent solutions (for solving subsequent solute-solvent problem)
• Solvation free energy densities
• Thermodynamical data (Partial Molar Volume, Isothermal Compressibility, etc.)
• Arbitrary inputs can be defined (though no guarantee everything will converge...)

Potentials

• Lennard-Jones Potential
• Coulomb Potential
• Long-Range Coulomb Potential

Closures

• Hyper-Netted Chain (HNC)
• Percus-Yevick (PY)
• Kovalenko-Hirata (KH)
• Partial Series Expansion (PSE-n)

Installation

The code requires a system installation of OpenBLAS and the Rust compiler.

pyRISM can be installed with make install.

Usage

Currently, the calculator is focused for command-line usage with a very minimal library interface. This will change soon with bindings in both Rust and Python.

The command-line tool can be called with: rism [OPTIONS] <inputfile.toml>

The list of options:

[-h|--help]      Show help message
[-c|--compress]  Compress the solvent-solvent problem for future use
[-q|--quiet]     Suppress all output from solver (DEFAULT)
[-v|--verbose]   Print basic information from solver
[-l|--loud]      Print all information from solver

More details regarding the input file structure can be found in the wiki.

Future Work

• LMV Solver (in progress)
• Gillan Solver (in progress)

Copyright

Copyright (c) 2024, Abdullah Ahmad