Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Nov 22, 2021
- Source ID
- 10.1063/5.0059356
Entities
People
- Adrian G. Hurtado
- Alexander G. Heide
- Andreas Dreuw
- Andrew C Simmonett
- Annabelle Lolinco
- Asem Alenaizan
- Carlos H Borca
- Colton B. Hicks
- Daniel G A Smith
- David L Dotson
- David Sherrill
- Devin A Matthews
- Doaa Altarawy
- Fang Liu
- Farhad Ramezanghorbani
- Heather J. Kulik
- Henry F. Schaefer
- Holger Kruse
- Jamshed Anwar
- Jan Hermann
- Jeffrey B Schriber
- Jeffrey Wagner
- Jirí Sponer
- Jiyoung Lee
- Johannes Steinmetzer
- John D. Chodera
- John F Stanton
- Jonathon P Misiewicz
- Joshua T Horton
- Justin M Turney
- Lee-Ping Wang
- Levi N. Naden
- Logan Ward
- Lori A Burns
- Mark S. Gordon
- Matthew Welborn
- Maximilian Scheurer
- Michael F Herbst
- Nuwan De Silva
- Peter Kraus
- Roberto Di Remigio
- Rollin A King
- Sebastian Ehlert
- Sebastian J. R. Lee
- Taylor Barnes
- Theresa L. Windus
- Todd Martinez
- Zachary L Glick
Organizations
- American Chemical Society Petroleum Research Fund
- Argonne National Laboratory
- Bethel University
- California Institute of Technology
- Curtin University
- Freie Universität Berlin
- Friedrich Schiller University Jena
- Georgia Tech
- Heidelberg University
- Iowa State University
- Massachusetts Institute of Technology
- Memorial Sloan Kettering Cancer Center
- Molecular Sciences Software Institute
- National Institutes of Health
- National Science Foundation
- Office of Basic Energy Sciences
- Office of Naval Research
- RWTH Aachen University
- Research Council of Norway
- Stanford University
- Stony Brook University
- United States Department of Energy
- University of Bonn
- University of Colorado Boulder
- University of Florida
- University of Georgia
- University of Lancaster
- University of Texas at Austin
- University of Tromsø – The Arctic University of Norway
- Yusuf Hamied Department of Chemistry