Quantum chemistry common driver and databases (qcdb) and quantum chemistry engine (qce ngine):Automation and interoperability among computational chemistry programs

Smith, D.G.A. and Lolinco, A.T. and Glick, Z.L. and Lee, J. and Alenaizan, A. and Barnes, T.A. and Borca, C.H. and Di Remigio, R. and Dotson, D.L. and Ehlert, S. and Heide, A.G. and Herbst, M.F. and Hermann, J. and Hicks, C.B. and Horton, J.T. and Hurtado, A.G. and Kraus, P. and Kruse, H. and Lee, S.J.R. and Misiewicz, J.P. and Naden, L.N. and Ramezanghorbani, F. and Scheurer, M. and Schriber, J.B. and Simmonett, A.C. and Steinmetzer, J. and Wagner, J.R. and Ward, L. and Welborn, M. and Altarawy, D. and Anwar, J. and Chodera, J.D. and Dreuw, A. and Kulik, H.J. and Liu, F. and Martínez, T.J. and Matthews, D.A. and Schaefer H.F., III and Šponer, J. and Turney, J.M. and Wang, L.-P. and De Silva, N. and King, R.A. and Stanton, J.F. and Gordon, M.S. and Windus, T.L. and Sherrill, C.D. and Burns, L.A. (2021) Quantum chemistry common driver and databases (qcdb) and quantum chemistry engine (qce ngine):Automation and interoperability among computational chemistry programs. Journal of Chemical Physics, 155 (20). ISSN 0021-9606

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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.

Item Type:
Journal Article
Journal or Publication Title:
Journal of Chemical Physics
Uncontrolled Keywords:
/dk/atira/pure/subjectarea/asjc/1600/1606
Subjects:
ID Code:
175918
Deposited By:
Deposited On:
14 Sep 2022 09:20
Refereed?:
Yes
Published?:
Published
Last Modified:
14 Sep 2022 09:20