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QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry
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QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry (2019)QMflows: A Tool Kit for Interoperable Par…FireWorks: a dynamic workflow system designed for high‐throughput applications (2015)FireWorks: a dynamic workflow…AiiDA: automated interactive infrastructure and database for computational science (2015)AiiDA: automated interactive …A python workflow definition for computational materials design (2025)A python workflow definition …Massively scalable workflows for quantum chemistry: BigChem and ChemCloud (2024)Massively scalable workflows …Taverna: a tool for the composition and enactment of bioinformatics workflows (2004)Scientific workflow management and the Kepler system (2005)Galaxy: a comprehensive approach for supporting accessible, reproducible, and transparent computational research in the life sciences (2010)pyiron: An integrated development environment for computational materials science (2019)AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance (2020)Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows (2020)An object-oriented scripting interface to a legacy electronic structure code (2002)The Open Provenance Model core specification (v1.1) (2010)The Taverna workflow suite: designing and executing workflows of Web Services on the desktop, web or in the cloud (2013)Materials Cloud, a platform for open computational science (2020)Materials Cloud, a platform for open computational science (2020)Nextflow enables reproducible computational workflows (2017)Singularity: Scientific containers for mobility of compute (2017)Snakemake—a scalable bioinformatics workflow engine (2012)Bioconda: sustainable and comprehensive software distribution for the life sciences (2018)
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References

  • 2015AiiDA: automated interactive infrastructure and database for computational science602 cited
  • 2015FireWorks: a dynamic workflow system designed for high‐throughput applications548 cited

Cited by

  • 2024Massively scalable workflows for quantum chemistry: BigChem and ChemCloud17 cited
  • 2025A python workflow definition for computational materials design10 cited

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