Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

Creators: Smith, Daniel G. A.; Lolinco, Annabelle T.; Glick, Zachary L.; Lee, Jiyoung; Alenaizan, Asem; Barnes, Taylor A.; Borca, Carlos H.; Di Remigio, Roberto; Dotson, David L.; Ehlert, Sebastian; Heide, Alexander G.; Herbst, Michael F.; Hermann, Jan; Hicks, Colton B.; Horton, Joshua T.; Hurtado, Adrian G.; Kraus, Peter; Kruse, Holger; Lee, Sebastian J. R.; Misiewicz, Jonathon P.; Naden, Levi N.; Ramezanghorbani, Farhad; Scheurer, Maximilian; Schriber, Jeffrey B.; Simmonett, Andrew C.; Steinmetzer, Johannes; Wagner, Jeffrey R.; Ward, Logan; Welborn, Matthew; Altarawy, Doaa; Anwar, Jamshed; Chodera, John D.; Dreuw, Andreas; Kulik, Heather J.; Liu, Fang; Martínez, Todd J.; Matthews, Devin A.; Schaefer, Henry F.; Šponer, Jiří; Turney, Justin M.; Wang, Lee-Ping; De Silva, Nuwan; King, Rollin A.; Stanton, John F.; Gordon, Mark S.; Windus, Theresa L.; Sherrill, C. David; Burns, Lori A.

Abstract

Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved with a single program. The Quantum Chemistry Common Driver and Databases (QCDB) project provides such capability through an application programming interface (API) that facilitates interoperability across multiple quantum chemistry software packages. In tandem with the Molecular Sciences Software Institute and their Quantum Chemistry Archive ecosystem, the unique functionalities of several CMS programs are integrated, including CFOUR, GAMESS, NWChem, OpenMM, Psi4, Qcore, TeraChem, and Turbomole, to provide common computational functions, i.e., energy, gradient, and Hessian computations as well as molecular properties such as atomic charges and vibrational frequency analysis. Both standard users and power users benefit from adopting these APIs as they lower the language barrier of input styles and enable a standard layout of variables and data. These designs allow end-to-end interoperable programming of complex computations and provide best practices options by default.

Additional Information

© 2021 Author(s). Published under an exclusive license by AIP Publishing. Submitted: 8 June 2021 • Accepted: 1 October 2021 • Published Online: 22 November 2021. Several of the co-authors have been supported in their development of QCDB and QCEngine and affiliated projects by the U.S. National Science Foundation through Grant Nos. ACI-1449723, CHE-1566192, ACI-1609842, ACI-1547580, ACI-1047772, ACI-1450217, ACI-2003931, CHE-1664325, and CHE-2134792, by the Office of Basic Energy Sciences Computational Chemical Sciences (CCS) Research Program (Grant Nos. AL-18-380-057 and DE-SC0018412), and by the Exascale Computing Project (Grant No. 17-SC-20-SC), a collaborative effort of the U.S. Department of Energy (DOE) Office of Science and the National Nuclear Security Administration. The Molecular Sciences Software Institute acknowledges the Advanced Research Computing at Virginia Tech for providing computational resources and technical support. D.G.A.S. also acknowledges the Open Force Field Consortium and Initiative for financial and scientific support. A.G.H. was supported, in part, by the National Science Foundation under Grant No. OAC-1931387 at Stony Brook University and made use of the high-performance SeaWulf computing system, which was made possible by the National Science Foundation (Grant No. 1531492). L.W. was additionally supported by DOE's Advanced Scientific Research Office (ASCR) under Contract No. DE-AC02-06CH11357. H.J.K. and F.L. were partially supported by Grant No. DE-SC001896. L.-P.W. acknowledges Grant No. ACS-PRF 58158-DNI6 and National Institutes of Health (Grant No. R01GM132386). J.D.C. acknowledges support from NIH Grant No. P30 CA008748, NIH Grant No. R01 GM132386, and the Sloan Kettering Institute. R.D.R. acknowledges support from the European High-Performance Computing Joint Undertaking under Grant Agreement No. 951732 and partial support from the Research Council of Norway through its Centres of Excellence scheme (Project No. 262695) and through its Mobility Grant scheme (Project No. 261873). H. K. and J.Š. acknowledge funding from the Praemium academiae (CAS). M.F.H. has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (Grant Agreement No 810367). T.J.M. and C.B.H. acknowledge support from the Office of Naval Research (Grant Nos. N00014-18-1-2659 and N00014-17-1-2875). This material is based upon work supported by the National Science Foundation Graduate Research Fellowship Program under Grant No. DGE-1656518 for C.B.H. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the National Science Foundation. The contents of this paper are solely the responsibility of the authors and do not necessarily represent the views of the commercial partners of the Open Force Field Consortium. DATA AVAILABILITY. The data that support the findings of this study are available within the article. EXTERNAL MATERIAL. Software repositories and documentation are available for QCElemental at https://github.com/MolSSI/QCElemental/ and https://molssi.github.io/QCElemental/, for QCEngine at https://github.com/MolSSI/QCEngine/ and https://molssi.github.io/QCEngine/, for QCDB at https://github.com/qcdb/qcdb/ and https://qcdb.github.io/qcdb/, and for general QCArchive INFRASTRUCTURE at http://docs.qcarchive.molssi.org/. These programs remain in active development. Production computations are under way using many features of the software, and test suites are expected to pass. However, users are encouraged to contact the developers as they venture afield of the verified tests. Many snippets from this work, including an abbreviated diatomic fitting, are demonstrated in the test suite: https://github.com/qcdb/qcdb/blob/master/qcdb/tests/test_manuscript.py. DATA AVAILABILITY. The data that support the findings of this study are available within the article. Conflict of Interest. J.D.C. is a current member of the Scientific Advisory Board of OpenEye Scientific Software, Redesign Science, and Interline Therapeutics and has equity interests in Redesign Science and Interline Therapeutics. Conflict of Interest. J.D.C. is a current member of the Scientific Advisory Board of OpenEye Scientific Software, Redesign Science, and Interline Therapeutics and has equity interests in Redesign Science and Interline Therapeutics.

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