Implementing continuous integration software in an established computational chemistry software package

Abstract

Continuous integration is the software engineering principle of rapid and automated development and testing. We identify several key points of continuous integration and demonstrate how they relate to the needs of computational science projects by discussing the implementation and relevance of these principles to AMBER, a large and widely used molecular dynamics software package. The use of a continuous integration server has both improved collaboration and communication between AMBER developers, who are globally distributed, as well as making failure and benchmark information that would be time consuming for individual developers to obtain by themselves, available in real time. Continuous integration servers currently available are aimed at the software engineering community and can be difficult to adapt to the needs of computational science projects, however as demonstrated in this paper the effort payoff can be rapid since uncommon errors are found and contributions from geographically separated researchers are unified into one easily-accessible web-based interface.