Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Quantum chemistry common driver and databases (qcdb) and quantum chemistry engine (qce ngine)
T2 - Automation and interoperability among computational chemistry programs
AU - Smith, D.G.A.
AU - Lolinco, A.T.
AU - Glick, Z.L.
AU - Lee, J.
AU - Alenaizan, A.
AU - Barnes, T.A.
AU - Borca, C.H.
AU - Di Remigio, R.
AU - Dotson, D.L.
AU - Ehlert, S.
AU - Heide, A.G.
AU - Herbst, M.F.
AU - Hermann, J.
AU - Hicks, C.B.
AU - Horton, J.T.
AU - Hurtado, A.G.
AU - Kraus, P.
AU - Kruse, H.
AU - Lee, S.J.R.
AU - Misiewicz, J.P.
AU - Naden, L.N.
AU - Ramezanghorbani, F.
AU - Scheurer, M.
AU - Schriber, J.B.
AU - Simmonett, A.C.
AU - Steinmetzer, J.
AU - Wagner, J.R.
AU - Ward, L.
AU - Welborn, M.
AU - Altarawy, D.
AU - Anwar, J.
AU - Chodera, J.D.
AU - Dreuw, A.
AU - Kulik, H.J.
AU - Liu, F.
AU - Martínez, T.J.
AU - Matthews, D.A.
AU - Schaefer H.F., III
AU - Šponer, J.
AU - Turney, J.M.
AU - Wang, L.-P.
AU - De Silva, N.
AU - King, R.A.
AU - Stanton, J.F.
AU - Gordon, M.S.
AU - Windus, T.L.
AU - Sherrill, C.D.
AU - Burns, L.A.
PY - 2021/11/28
Y1 - 2021/11/28
N2 - 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.
AB - 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.
KW - Application programming interfaces (API)
KW - Application programs
KW - Chemical analysis
KW - Computational chemistry
KW - Interoperability
KW - Applications programming interfaces
KW - Common drivers
KW - Composability
KW - Computation properties
KW - Computational functions
KW - Energy gradients
KW - Modulars
KW - Molecular properties
KW - Molecular science
KW - Science projects
KW - Quantum chemistry
U2 - 10.1063/5.0059356
DO - 10.1063/5.0059356
M3 - Journal article
VL - 155
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 20
M1 - 204801
ER -