Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCE ngine ): Automation and interoperability among computational chemistry programs
The Journal of Chemical Physics, vol. 155, pp. 204801
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.
Authors 48
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Molecular Sciences Software Institute
Affiliation as printed
Molecular Sciences Software Institute 1 , Blacksburg, Virginia 24060, USA
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Affiliation as printed
Department of Chemistry, Iowa State University 2 , Ames, Iowa 50011, USA
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Georgia Institute of Technology
Affiliation as printed
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology 3 , Atlanta, Georgia 30332, USA
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Affiliation as printed
Department of Chemistry, Iowa State University 2 , Ames, Iowa 50011, USA
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Georgia Institute of Technology
Affiliation as printed
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology 3 , Atlanta, Georgia 30332, USA
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Molecular Sciences Software Institute
Affiliation as printed
Molecular Sciences Software Institute 1 , Blacksburg, Virginia 24060, USA
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Georgia Institute of Technology
Affiliation as printed
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology 3 , Atlanta, Georgia 30332, USA
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UiT The Arctic University of Norway
Affiliation as printed
Department of Chemistry, Centre for Theoretical and Computational Chemistry, UiT, The Arctic University of Norway 4 , N-9037 Tromsø, Norway
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University of Colorado Boulder · University of Colorado System
Affiliation as printed
Open Force Field Initiative, University of Colorado Boulder 5 , Boulder, Colorado 80309, USA
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Affiliation as printed
Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn 6 , Beringstraße 4, D-53115 Bonn, Germany
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Affiliation as printed
Center for Computational Quantum Chemistry, University of Georgia 7 , Athens, Georgia 30602, USA
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Affiliation as printed
Applied and Computational Mathematics, RWTH Aachen University 8 , Schinkelstr. 2, 52062 Aachen, Germany
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Affiliation as printed
FU Berlin, Department of Mathematics and Computer Science 9 , 14195 Berlin, Germany
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SLAC National Accelerator Laboratory · Molecular Sciences Software Institute · Stanford University
Affiliation as printed
Department of Chemistry, Stanford University 10 , Stanford, California 94305, USA
Molecular Sciences Software Institute 1 , Blacksburg, Virginia 24060, USA
SLAC National Accelerator Laboratory, Stanford University, Menlo Park, California 94025, USA
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Affiliation as printed
Department of Chemistry, Lancaster University 12 , Lancaster LA1 4YW, United Kingdom
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Affiliation as printed
Institute for Advanced Computational Science, Stony Brook University 13 , Stony Brook, New York 11794-5250, USA
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Affiliation as printed
School of Molecular and Life Sciences, Curtin University 14 , GPO Box U1987, Perth 6845, WA, Australia
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Czech Academy of Sciences, Institute of Biophysics
Affiliation as printed
Institute of Biophysics of the Czech Academy of Sciences 15 , Královopolská 135, 612 65 Brno, Czech Republic
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California Institute of Technology
Affiliation as printed
California Institute of Technology 16 , Pasadena, California 91125, USA
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Affiliation as printed
Center for Computational Quantum Chemistry, University of Georgia 7 , Athens, Georgia 30602, USA
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Molecular Sciences Software Institute
Affiliation as printed
Molecular Sciences Software Institute 1 , Blacksburg, Virginia 24060, USA
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Affiliation as printed
Department of Chemistry, University of Florida 17 , Gainesville, Florida 32611, USA
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Affiliation as printed
Interdisciplinary Center for Scientific Computing, Heidelberg University 18 , Im Neuenheimer Feld 205, 69120 Heidelberg, Germany
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Georgia Institute of Technology
Affiliation as printed
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology 3 , Atlanta, Georgia 30332, USA
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National Institutes of Health · National Heart, Lung, and Blood Institute
Affiliation as printed
Laboratory of Computational Biology, National Institutes of Health–National Heart, Lung and Blood Institute 19 , Bethesda, Maryland 20892, USA
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Friedrich Schiller University Jena
Affiliation as printed
Institute of Physical Chemistry, Friedrich Schiller University Jena 20 , Jena, Germany
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Iowa State University · University of Colorado Boulder · University of California, Irvine · University of Colorado System
Affiliation as printed
Department of Chemistry, Iowa State University 2 , Ames, Iowa 50011, USA
Open Force Field Initiative, University of Colorado Boulder 5 , Boulder, Colorado 80309, USA
Department of Pharmaceutical Sciences, University of California Irvine, Irvine, California 92697, USA
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Affiliation as printed
Data Science and Learning Division, Argonne National Laboratory 22 , Lemont, Illinois 60439, USA
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Molecular Sciences Software Institute
Affiliation as printed
Molecular Sciences Software Institute 1 , Blacksburg, Virginia 24060, USA
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Iowa State University · Molecular Sciences Software Institute · Alexandria University
Affiliation as printed
Department of Chemistry, Iowa State University 2 , Ames, Iowa 50011, USA
Molecular Sciences Software Institute 1 , Blacksburg, Virginia 24060, USA
Department of Computer and Systems Engineering, Alexandria University, Alexandria 21544, Egypt
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Affiliation as printed
Department of Chemistry, Lancaster University 12 , Lancaster LA1 4YW, United Kingdom
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Memorial Sloan Kettering Cancer Center
Affiliation as printed
Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center 24 , New York, New York 10065, USA
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Affiliation as printed
Interdisciplinary Center for Scientific Computing, Heidelberg University 18 , Im Neuenheimer Feld 205, 69120 Heidelberg, Germany
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Massachusetts Institute of Technology
Affiliation as printed
Department of Chemical Engineering, Massachusetts Institute of Technology 25 , Cambridge, Massachusetts 02139, USA
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Massachusetts Institute of Technology
Affiliation as printed
Department of Chemical Engineering, Massachusetts Institute of Technology 25 , Cambridge, Massachusetts 02139, USA
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SLAC National Accelerator Laboratory · Molecular Sciences Software Institute · Stanford University
Affiliation as printed
Department of Chemistry, Stanford University 10 , Stanford, California 94305, USA
Molecular Sciences Software Institute 1 , Blacksburg, Virginia 24060, USA
SLAC National Accelerator Laboratory, Stanford University, Menlo Park, California 94025, USA
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The University of Texas at Austin
Affiliation as printed
The Institute for Computational Engineering and Sciences, The University of Texas at Austin 26 , Austin, Texas 78712, USA
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Affiliation as printed
Center for Computational Quantum Chemistry, University of Georgia 7 , Athens, Georgia 30602, USA
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Czech Academy of Sciences, Institute of Biophysics
Affiliation as printed
Institute of Biophysics of the Czech Academy of Sciences 15 , Královopolská 135, 612 65 Brno, Czech Republic
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Affiliation as printed
Center for Computational Quantum Chemistry, University of Georgia 7 , Athens, Georgia 30602, USA
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University of California, Davis
Affiliation as printed
Department of Chemistry, University of California Davis 27 , Davis, California 95616, USA
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Affiliation as printed
Department of Chemistry, Iowa State University 2 , Ames, Iowa 50011, USA
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Affiliation as printed
Department of Chemistry, Bethel University 28 , St. Paul, Minnesota 55112, USA
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Affiliation as printed
Quantum Theory Project, The University of Florida 29 , 2328 New Physics Building, Gainesville, Florida 32611-8435, USA
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Iowa State University · Ames National Laboratory
Affiliation as printed
Department of Chemistry and Ames Laboratory 30 , Iowa State University, Ames, Iowa 50011, USA
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Iowa State University · Ames National Laboratory
Affiliation as printed
Department of Chemistry and Ames Laboratory 30 , Iowa State University, Ames, Iowa 50011, USA
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Georgia Institute of Technology
Affiliation as printed
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology 3 , Atlanta, Georgia 30332, USA
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Lori A. Burns corresponding
Georgia Institute of Technology
Affiliation as printed
Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology 3 , Atlanta, Georgia 30332, USA
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