U.S. Department of Energy Office of Scientific and Technical Information
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs
We report that 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.
Smith, Daniel G. A., et al. "Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs." Journal of Chemical Physics, vol. 155, no. 20, Nov. 2021. https://doi.org/10.1063/5.0059356
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, ... Burns, Lori A. (2021). Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs. Journal of Chemical Physics, 155(20). https://doi.org/10.1063/5.0059356
Smith, Daniel G. A., Lolinco, Annabelle T., Glick, Zachary L., et al., "Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs," Journal of Chemical Physics 155, no. 20 (2021), https://doi.org/10.1063/5.0059356
@article{osti_1845700,
author = {Smith, Daniel G. A. and Lolinco, Annabelle T. and Glick, Zachary L. and Lee, Jiyoung and Alenaizan, Asem and Barnes, Taylor A. and Borca, Carlos H. and Di Remigio, Roberto and Dotson, David L. and Ehlert, Sebastian and others},
title = {Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs},
annote = {We report that 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.},
doi = {10.1063/5.0059356},
url = {https://www.osti.gov/biblio/1845700},
journal = {Journal of Chemical Physics},
issn = {ISSN 0021-9606},
number = {20},
volume = {155},
place = {United States},
publisher = {American Institute of Physics (AIP)},
year = {2021},
month = {11}}
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science foundation (NSF); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); National Institutes of Health (NIH); Exascale Computing Project; Open Force Field Consortium
Grant/Contract Number:
AC02-06CH11357
OSTI ID:
1845700
Alternate ID(s):
OSTI ID: 1832071 OSTI ID: 1862965
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 20 Vol. 155; ISSN 0021-9606