Reusable and interoperable software modules are revolutionizing software development in chemical physics. Self-contained codes that replicate features lead to enormous duplication of effort and difficulty in adapting to changing theoretical methods and computer hardware. Thus, developers are increasingly using a “divide and conquer” approach, where experts in sub-domains provide small well-defined software solutions for particular tasks. In tandem, researchers are making programs more interoperable to allow features of multiple programs to be applied to a problem. This Special Topic issue of JCP celebrates such software. Papers should describe software that is currently available, and its theoretical basis, software design philosophy, and algorithmic or numerical details. Discussion of the licensing, maintenance strategies, and distribution mechanisms is encouraged. Descriptions of stand-alone packages or general tools without a clearly demonstrated applicability to chemical physics are not suitable for this issue.
Topics covered include, but are not limited to:
- Libraries meant to be used by multiple chemical physics programs
- Hybrid QM/MM frameworks
- Widely applicable tools able to read output from multiple quantum chemistry programs (e.g., visualization tools)
- Tools to facilitate interoperability of chemical physics programs
- Case studies of previous or current interoperability efforts
Lori Burns, Georgia Institute of Technology
Devin Matthews, Southern Methodist University
Emilio Artacho, University of Cambridge
David Sherrill, Georgia Institute of Technology
Michele Ceriotti, EPFL
Angelos Michaelides, University of Cambridge
Please note that papers will be published as normal when they are ready in a regular issue of the journal and will populate on a virtual collection page within a few days of publication. Inclusion in the collection will not cause delay in publication.
How to Submit:
- Please submit through the online submission system.
- Under manuscript type → select Article or Communication, as appropriate
- Under manuscript information → Manuscript classification → select Special Topic: “Modular and Interoperable Software for Chemical Physics”