Nexus: a modular workflow management system for quantum simulation codes

Krogel, Jaron T.

doi:10.1016/j.cpc.2015.08.012

Nexus: a modular workflow management system for quantum simulation codes

Journal Article · Mon Aug 24 00:00:00 EDT 2015 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2015.08.012· OSTI ID:1240529

Krogel, Jaron T. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

The management of simulation workflows is a significant task for the individual computational researcher. Automation of the required tasks involved in simulation work can decrease the overall time to solution and reduce sources of human error. A new simulation workflow management system, Nexus, is presented to address these issues. Nexus is capable of automated job management on workstations and resources at several major supercomputing centers. Its modular design allows many quantum simulation codes to be supported within the same framework. Current support includes quantum Monte Carlo calculations with QMCPACK, density functional theory calculations with Quantum Espresso or VASP, and quantum chemical calculations with GAMESS. Users can compose workflows through a transparent, text-based interface, resembling the input file of a typical simulation code. A usage example is provided to illustrate the process.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1240529

Journal Information:: Computer Physics Communications, Journal Name: Computer Physics Communications Vol. 198; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cohesion and excitations of diamond-structure silicon by quantum Monte Carlo: Benchmarks and control of systematic biases Annaberdiyev, Abdulgani; Wang, Guangming; Melton, Cody A. arXiv https://doi.org/10.48550/arxiv.2102.11998	text	January 2021
Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO Mitra, Chandrima; Krogel, Jaron T.; Santana, Juan A. The Journal of Chemical Physics, Vol. 143, Issue 16 https://doi.org/10.1063/1.4934262	journal	October 2015
Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R. C. The Journal of Chemical Physics, Vol. 144, Issue 17 https://doi.org/10.1063/1.4947569	journal	May 2016
Quantitative estimation of localization errors of 3 d transition metal pseudopotentials in diffusion Monte Carlo Dzubak, Allison L.; Krogel, Jaron T.; Reboredo, Fernando A. The Journal of Chemical Physics, Vol. 147, Issue 2 https://doi.org/10.1063/1.4991414	journal	July 2017
Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene Kadioglu, Yelda; Santana, Juan A.; Özaydin, H. Duygu The Journal of Chemical Physics, Vol. 148, Issue 21 https://doi.org/10.1063/1.5026120	journal	June 2018
Gaussian process based optimization of molecular geometries using statistically sampled energy surfaces from quantum Monte Carlo Archibald, R.; Krogel, J. T.; Kent, P. R. C. The Journal of Chemical Physics, Vol. 149, Issue 16 https://doi.org/10.1063/1.5040584	journal	October 2018
The 2019 materials by design roadmap Alberi, Kirstin; Nardelli, Marco Buongiorno; Zakutayev, Andriy Journal of Physics D: Applied Physics, Vol. 52, Issue 1 https://doi.org/10.1088/1361-6463/aad926	journal	October 2018
`QMCPACK` : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids Kim, Jeongnim; Baczewski, Andrew D.; Beaudet, Todd D. Journal of Physics: Condensed Matter, Vol. 30, Issue 19 https://doi.org/10.1088/1361-648x/aab9c3	journal	April 2018
Pseudopotentials for quantum Monte Carlo studies of transition metal oxides Krogel, Jaron T.; Santana, Juan A.; Reboredo, Fernando A. Physical Review B, Vol. 93, Issue 7 https://doi.org/10.1103/physrevb.93.075143	journal	February 2016
Structural, electronic, and magnetic properties of bulk and epitaxial LaCoO 3 through diffusion Monte Carlo Saritas, Kayahan; Krogel, Jaron T.; Okamoto, Satoshi Physical Review Materials, Vol. 3, Issue 12 https://doi.org/10.1103/physrevmaterials.3.124414	journal	December 2019
AutoGAMESS: A Python package for automation of GAMESS(US) Raman calculations Ferrari, Brian Journal of Open Source Software, Vol. 4, Issue 41 https://doi.org/10.21105/joss.01612	journal	September 2019
Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R. C. arXiv https://doi.org/10.48550/arxiv.1608.06321	text	January 2016
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids Kim, Jeongnim; Baczewski, Andrew; Beaudet, Todd D. arXiv https://doi.org/10.48550/arxiv.1802.06922	text	January 2018
AutoGAMESS: A Python package for automation of GAMESS(US) Raman calculations Ferrari, Brian C. Zenodo https://doi.org/10.5281/zenodo.3385177	text	January 2019
AutoGAMESS: A Python package for automation of GAMESS(US) Raman calculations Ferrari, Brian C. Zenodo https://doi.org/10.5281/zenodo.3385178	text	January 2019

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Nexus: A modular workflow management system for quantum simulation codes Krogel, Jaron T. https://doi.org/10.17632/xzjzw6scdx The current record is supplemented by this dataset	dataset	January 2019
Nexus: A modular workflow management system for quantum simulation codes Krogel, Jaron T. https://doi.org/10.17632/xzjzw6scdx.1 The current record is supplemented by this dataset	dataset	January 2019

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