Since 2016, Psi4 has transitioned from piloting C++ driver calls through a modest Python layer toward implementing quantum chemistry methods in mixed Python/C++; from constraining developers into lowest common denominator software (C++98; OpenMP v2.5) toward allowing modern programming tools; from free committing by forty contributors toward merging only after multiple code reviews; from accumulating independent libraries into the codebase toward using external projects and modularizing our own code for others' use; and from coordinating and communicating development on a private repository through one-to-one chat software and a stretch of I-85 toward open source and planning discussions; all while maintaining a steady user interface and expanding feature set. The talk will detail challenges and choices in these internal revolutions and our present efforts to ensure maximum code reuse and sustainable development over the Psi4, QCDB common driver, and MolSSI Quantum Chemistry Archive ecosystems.

Composing and decomposing quantum chemistry software: Adventures with the Psi4 ecosystem

2019 Spring National Meeting

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