Quantum chemistry is rich in intensively developed (and tested) software whose building or interface presents a barrier to the average user. Meanwhile, developers' specialized contributions face restricted exposure by becoming locked into an initial codebase. In recent years, the open-source Psi4 package has begun to divest itself of capabilities into modules or plugins and cultivate interfaces, rather than integration, with specialist community libraries. The practical keys to building and distributing the resulting software ecosystem while maintaining a single-package experience for the user are the CMake (Kitware) and conda (Anaconda, Inc.) software tools that allow mix-and-match between binary and source builds. In the process, data is traversing more program boundaries, so JSON records are being deployed to manage data exchange. The most visible Psi4 spin-off is the generic quantum chemistry procedures and workup parts of the driver into QCDB, the quantum chemistry common driver and databases project, that offers a uniform and programatically accessible interface to quantum chemistry packages, initially Cfour, NWChem, GAMESS, and Psi4. These interoperability efforts focus on balanced ease-of-use and capability for novice users, expert practitioners, and developers alike.

Interoperability infrastructure in Psi4 and QCDB

255th National Meeting (2018)

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