Developing community codes for materials modeling
MetadataShow full item record
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
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.
Showing items related by title, author, creator and subject.
Zhang, Xihong; Hao, Hong; Ma, G. (2015)Glass is an omnipresent material which is widely used as façade in buildings. Damage of glass windows and the associated glass fragments induced by impact and blast loads impose great threats to people in the vicinity. ...
Hao, Y.; Zhang, X.; Hao, Hong (2011)The tensile strength of concrete material increases with the strain rate. Dynamic tensile strength of concrete material is usually obtained by conducting laboratory tests such as direct tensile test, flexural test, spall ...
Numerical analysis of lateral inertial confinement effects on impact test of concrete compressive material propertiesHao, Y.; Hao, Hong; Li, Z. (2010)Dynamic material properties, in particular the dynamic strength, of concrete material are usually obtained by conducting laboratory tests such as drop-weight test and Split Hopkinson Pressure Bar (SHPB) test. It is commonly ...