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We present an open source Python 3 library aimed at practitioners ofmolecular simulation, especially Monte Carlo simulation. The aims of thelibrary are to facilitate the generation of simulation data for a wide range ofproblems; and to support data analysis methods which enable one to make themost of previously generated data. The library contains a framework forautomating the task of measuring target physical properties (e.g. density) overa range of thermodynamic parameters (e.g. temperature) calculated using amolecular 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 libraryand provide examples to demonstrate its key functionality: we use the libraryto automatically calculate isotherms to a specified precision; and to calculatethe surface tension and liquid-vapour coexistence properties of methane.

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