dlmontepython: A Python library for automation and analysis of Monte Carlo molecular simulations

TL;DR

dlmontepython is an open-source Python library designed to automate data generation and analysis in Monte Carlo molecular simulations, enhancing efficiency and accuracy for practitioners.

Contribution

It introduces a framework that automates property measurements and supports advanced analysis methods specifically tailored for Monte Carlo simulations like DL_MONTE.

Findings

Automates calculation of isotherms with specified precision.

Calculates surface tension and coexistence properties of methane.

Supports data analysis techniques such as block averaging and histogram reweighting.

Abstract

We present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generation of simulation data for a wide range of problems; and to support data analysis methods which enable one to make the most of previously generated data. The library contains a framework for automating the task of measuring target physical properties (e.g. density) over a range of thermodynamic parameters (e.g. temperature) calculated using a molecular simulation program, in particular the Monte Carlo program DL_MONTE. The library also supports analysis methods including block averaging, equilibration detection and histogram reweighting. Here we describe the library and provide examples to demonstrate its key functionality: we use the library to automatically calculate isotherms to a specified precision; and to calculate the surface tension and liquid-vapour coexistence properties of methane.