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

Research output: Contribution to Journal/Magazine › Journal article › peer-review

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Quantum chemistry common driver and databases (qcdb) and quantum chemistry engine (qce ngine): Automation and interoperability among computational chemistry programs. / Smith, D.G.A.; Lolinco, A.T.; Glick, Z.L. et al.
In: Journal of Chemical Physics, Vol. 155, No. 20, 204801, 28.11.2021.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Smith, DGA, Lolinco, AT, Glick, ZL, Lee, J, Alenaizan, A, Barnes, TA, Borca, CH, Di Remigio, R, Dotson, DL, Ehlert, S, Heide, AG, Herbst, MF, Hermann, J, Hicks, CB, Horton, JT, Hurtado, AG, Kraus, P, Kruse, H, Lee, SJR, Misiewicz, JP, Naden, LN, Ramezanghorbani, F, Scheurer, M, Schriber, JB, Simmonett, AC, Steinmetzer, J, Wagner, JR, Ward, L, Welborn, M, Altarawy, D, Anwar, J, Chodera, JD, Dreuw, A, Kulik, HJ, Liu, F, Martínez, TJ, Matthews, DA, Schaefer H.F., III, Šponer, J, Turney, JM, Wang, L-P, De Silva, N, King, RA, Stanton, JF, Gordon, MS, Windus, TL, Sherrill, CD & Burns, LA 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, vol. 155, no. 20, 204801. https://doi.org/10.1063/5.0059356

APA

Smith, D. G. A., Lolinco, A. T., Glick, Z. L., Lee, J., Alenaizan, A., Barnes, T. A., Borca, C. H., Di Remigio, R., Dotson, D. L., Ehlert, S., Heide, A. G., Herbst, M. F., Hermann, J., Hicks, C. B., Horton, J. T., Hurtado, A. G., Kraus, P., Kruse, H., Lee, S. J. R., ... 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), Article 204801. https://doi.org/10.1063/5.0059356

Vancouver

Smith DGA, Lolinco AT, Glick ZL, Lee J, Alenaizan A, Barnes TA et al. Quantum chemistry common driver and databases (qcdb) and quantum chemistry engine (qce ngine): Automation and interoperability among computational chemistry programs. Journal of Chemical Physics. 2021 Nov 28;155(20):204801. Epub 2021 Nov 22. doi: 10.1063/5.0059356

Author

Smith, D.G.A. ; Lolinco, A.T. ; Glick, Z.L. et al. / Quantum chemistry common driver and databases (qcdb) and quantum chemistry engine (qce ngine) : Automation and interoperability among computational chemistry programs. In: Journal of Chemical Physics. 2021 ; Vol. 155, No. 20.

Bibtex

@article{658c3b761c70414ba19439e4e4126e01,
title = "Quantum chemistry common driver and databases (qcdb) and quantum chemistry engine (qce ngine): 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. ",
keywords = "Application programming interfaces (API), Application programs, Chemical analysis, Computational chemistry, Interoperability, Applications programming interfaces, Common drivers, Composability, Computation properties, Computational functions, Energy gradients, Modulars, Molecular properties, Molecular science, Science projects, Quantum chemistry",
author = "D.G.A. Smith and A.T. Lolinco and Z.L. Glick and J. Lee and A. Alenaizan and T.A. Barnes and C.H. Borca and {Di Remigio}, R. and D.L. Dotson and S. Ehlert and A.G. Heide and M.F. Herbst and J. Hermann and C.B. Hicks and J.T. Horton and A.G. Hurtado and P. Kraus and H. Kruse and S.J.R. Lee and J.P. Misiewicz and L.N. Naden and F. Ramezanghorbani and M. Scheurer and J.B. Schriber and A.C. Simmonett and J. Steinmetzer and J.R. Wagner and L. Ward and M. Welborn and D. Altarawy and J. Anwar and J.D. Chodera and A. Dreuw and H.J. Kulik and F. Liu and T.J. Mart{\'i}nez and D.A. Matthews and {Schaefer H.F.}, III and J. {\v S}poner and J.M. Turney and L.-P. Wang and {De Silva}, N. and R.A. King and J.F. Stanton and M.S. Gordon and T.L. Windus and C.D. Sherrill and L.A. Burns",
year = "2021",
month = nov,
day = "28",
doi = "10.1063/5.0059356",
language = "English",
volume = "155",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "AMER INST PHYSICS",
number = "20",

}

RIS

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 -