Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model
Elda Rossi, Stefano Evangelisti, Antonio Laganà, Antonio Monari, Sergio Rampino, Marco Verdicchio, Kim K. Baldridge, Gian Luigi Bendazzoli, Stefano Borini, Renzo Cimiraglia, Celestino Angeli, Peter Kallay, Hans P. Lüthi, Kenneth Ruud, José Sanchez-Marin, Anthony Scemama, Peter G. Szalay and Attila Tajti
Article first published online: 28 NOV 2013 | DOI: 10.1002/jcc.23492
Given today's computing infrastructure (distributed services, cloud computing), the ability of application programs to communicate (interoperate) with each other becomes increasingly important. In quantum chemical modeling and simulation. However, a strong de facto standard for (exchange-)data formats is still missing. This article presents one possible solution (Q5/D5Cost) that allows the integration of programs representing a wide spectrum of applications (electronic structure calculation, molecular dynamics, post processing/visualization) into one workflow.