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Lori Burns
Daniel Smith

Composing and Decomposing Quantum Chemistry Software: Transitioning a Field from ASCII Text to Relational Data Documents and Schema

Practitioners in computational chemistry are loath to give up neither their many formats of ASCII output files that summarize the precious results of terabytes of algorithm crunching nor the exact software configurations to which they trained in their youth. This paper describes a year of refactoring several open source quantum chemistry projects into modularity and imposing archivable data interchange, while sustaining development over the Psi4, QCDB common driver, and Molecular Sciences Software Institute (MolSSI) Quantum Chemistry Archive integrated software ecosystems.