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

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 an...

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Main Authors: Smith, Daniel G. A. (Author) , Lolinco, Annabelle T. (Author) , Glick, Zachary L. (Author) , Lee, Jiyoung (Author) , Alenaizan, Asem (Author) , Barnes, Taylor A. (Author) , Borca, Carlos H. (Author) , Di Remigio, Roberto (Author) , Dotson, David L. (Author) , Ehlert, Sebastian (Author) , Heide, Alexander G. (Author) , Herbst, Michael F. (Author) , Hermann, Jan (Author) , Hicks, Colton B. (Author) , Horton, Joshua T. (Author) , Hurtado, Adrian G. (Author) , Kraus, Peter (Author) , Kruse, Holger (Author) , Lee, Sebastian J. R. (Author) , Misiewicz, Jonathon P. (Author) , Naden, Levi N. (Author) , Ramezanghorbani, Farhad (Author) , Scheurer, Maximilian (Author) , Schriber, Jeffrey B. (Author) , Simmonett, Andrew C. (Author) , Steinmetzer, Johannes (Author) , Wagner, Jeffrey R. (Author) , Ward, Logan (Author) , Welborn, Matthew (Author) , Altarawy, Doaa (Author) , Anwar, Jamshed (Author) , Chodera, John D. (Author) , Dreuw, Andreas (Author) , Kulik, Heather J. (Author) , Liu, Fang (Author) , Martínez, Todd J. (Author) , Matthews, Devin A. (Author) , Schaefer, Henry F. (Author) , Šponer, Jiří (Author) , Turney, Justin M. (Author) , Wang, Lee-Ping (Author) , De Silva, Nuwan (Author) , King, Rollin A. (Author) , Stanton, John F. (Author) , Gordon, Mark S. (Author) , Windus, Theresa L. (Author) , Sherrill, C. David (Author) , Burns, Lori A. (Author)
Format: Article (Journal)
Language:English
Published: 22 November 2021
In: The journal of chemical physics
Year: 2021, Volume: 155, Issue: 20, Pages: 1-23
ISSN:1089-7690
DOI:10.1063/5.0059356
Online Access:Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/5.0059356
Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/5.0059356
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Author Notes:Daniel G.A. Smith, Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor A. Barnes, Carlos H. Borca, Roberto Di Remigio, David L. Dotson, Sebastian Ehlert, Alexander G. Heide, Michael F. Herbst, Jan Hermann, Colton B. Hicks, Joshua T. Horton, Adrian G. Hurtado, Peter Kraus, Holger Kruse, Sebastian J.R. Lee, Jonathon P. Misiewicz, Levi N. Naden, Farhad Ramezanghorbani, Maximilian Scheurer, Jeffrey B. Schriber, Andrew C. Simmonett, Johannes Steinmetzer, Jeffrey R. Wagner, Logan Ward, Matthew Welborn, Doaa Altarawy, Jamshed Anwar, John D. Chodera, Andreas Dreuw, Heather J. Kulik, Fang Liu, Todd J. Martínez, Devin A. Matthews, Henry F. Schaefer, Jiří Šponer, Justin M. Turney, Lee-Ping Wang, Nuwan De Silva, Rollin A. King, John F. Stanton, Mark S. Gordon, Theresa L. Windus, C. David Sherrill, and Lori A. Burns
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Summary: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 Description:Gesehen am 21.01.2022
Physical Description:Online Resource
ISSN:1089-7690
DOI:10.1063/5.0059356

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