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Developing community codes for materials modeling

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Open access
Authors
Plimpton, S.
Gale, Julian
Date
2013
Type
Journal Article

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Plimpton, Steven J. and Gale, Julian D. 2013. Developing community codes for materials modeling. Current Opinion in Solid State and Materials Science. 17 (6): pp. 271-276.
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Current Opinion in Solid State and Materials Science
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NOTICE: this is the author’s version of a work that was accepted for publication in Current Opinion in Solid State and Materials Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Current Opinion in Solid State and Materials Science, Vol. 17, No. 6 (2013). DOI: 10.1016/j.cossms.2013.09.005

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Abstract

For this article, we call scientific software a community code if it is freely available, written by a team of developers who welcome user input, and has attracted users beyond the developers. There are obviously many such materials modeling codes. The authors have been part of such efforts for many years in the field of atomistic simulation, specifically for two community codes, the LAMMPS and GULP packages for molecular dynamics and lattice dynamics respectively. Here we highlight lessons we have learned about how to create such codes and the pros and cons of being part of a community effort. Many of our experiences are similar, but we also have some differences of opinion (like modeling vs modelling). Our hope is that readers will find these lessons useful as they design, implement, and distribute their own materials modelling software for others to use.