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In this work we develop an implementation of the Wang--Landau algorithm[Phys. Rev. Lett. \textbf{86}, 2050-2053 (2001)]. This algorithm allows us tofind the density of states (DOS), a function that, for a given system,describes the proportion of states that have a certain energy. Theimplementation uses the Python language for the algorithm itself, and it cantake advantage of any library, such as the powerful LAMMPS library, for thecomputation of energy. Therefore, the resulting implementation is simple andflexible without sacrificing efficiency. This implementation also considersrecent developments in the parallelization of the code for faster computation.We establish the soundness and effectiveness of our implementation by studyingwell-known systems such as the Ising model, the Lennard--Jones and EAM solids.We have found that our implementation can find the DOS with very good precisionin a reasonable amount of time. Therefore, we are equipped with a very powerfuland flexible implementation that can be easily used in order to study morerealistic models of matter.

A portable and flexible implementation of the Wang--Landau algorithm in order to determine the Density of States