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Massively scalable workflows for quantum chemistry: BigChem and ChemCloud
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Massively scalable workflows for quantum chemistry: BigChem and ChemCloud (2024)Massively scalable workflows for quantum …QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry (2019)QMflows: A Tool Kit for Inter…Simple data and workflow management with the signac framework (2018)Simple data and workflow mana…Singularity: Scientific containers for mobility of compute (2017)Singularity: Scientific conta…Nextflow enables reproducible computational workflows (2017)Nextflow enables reproducible…FireWorks: a dynamic workflow system designed for high‐throughput applications (2015)FireWorks: a dynamic workflow…Big Data Analysis: Apache Storm Perspective (2015)Big Data Analysis: Apache Sto…AiiDA: automated interactive infrastructure and database for computational science (2015)AiiDA: automated interactive …The Digital Universe Rich Data and the Increasing Value of the Internet of Things (2014)The Digital Universe Rich Dat…Harnessing cloud computing with Galaxy Cloud (2011)Harnessing cloud computing wi…Galaxy: a comprehensive approach for supporting accessible, reproducible, and transparent computational research in the life sciences (2010)Galaxy: a comprehensive appro…The Blue Obelisk—Interoperability in Chemical Informatics (2006)The Blue Obelisk—Interoperabi…Taverna: a tool for building and running workflows of services (2006)Taverna: a tool for building …Taverna: a tool for the composition and enactment of bioinformatics workflows (2004)Scientific workflow management and the Kepler system (2005)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)The nature of the chemical bond—1992 (1992)Bioclipse: an open source workbench for chemo- and bioinformatics (2007)Internet-based tools for communication and collaboration in chemistry (2008)Open science is a research accelerator (2011)Design Patterns: Elements of Reusable Object-Oriented Software (1994)Bioconductor: open software development for computational biology and bioinformatics (2004)The Galaxy platform for accessible, reproducible and collaborative biomedical analyses: 2016 update (2016)Snakemake—a scalable bioinformatics workflow engine (2012)Reproducibility: A tragedy of errors (2016)The nf-core framework for community-curated bioinformatics pipelines (2020)Sustainable data analysis with Snakemake (2021)The EMBL-EBI Job Dispatcher sequence analysis tools framework in 2024 (2024)BioBlend: automating pipeline analyses within Galaxy and CloudMan (2013)Experiences building Globus Genomics: a next‐generation sequencing analysis service using Galaxy, Globus, and Amazon Web Services (2014)GalaxyTrakr: a distributed analysis tool for public health whole genome sequence data accessible to non-bioinformaticians (2021)Characterization of scientific workflows (2008)The iPlant Collaborative: Cyberinfrastructure for Plant Biology (2011)Medical Big Data Analysis in Hospital Information System (2016)The Assessment of Big Data Adoption Readiness with a Technology–Organization–Environment Framework: A Perspective towards Healthcare Employees (2021)Mobile Big Data Analytics Using Deep Learning and Apache Spark (2023)Bioconda: sustainable and comprehensive software distribution for the life sciences (2018)The Galaxy platform for accessible, reproducible and collaborative biomedical analyses: 2018 update (2018)signac: A Python framework for data and workflow management (2018)Towards molecular simulations that are transparent, reproducible, usable by others, and extensible (TRUE) (2020)Like a rainbow in the dark: metadata annotation for HPC applications in the age of dark data (2021)
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References

  • 2017Nextflow enables reproducible computational workflows3,985 cited
  • 2010Galaxy: a comprehensive approach for supporting accessible, reproducible, and transparent computational research in the life sciences3,455 cited
  • 2017Singularity: Scientific containers for mobility of compute2,734 cited
  • 2006Taverna: a tool for building and running workflows of services944 cited
  • 2015AiiDA: automated interactive infrastructure and database for computational science602 cited
  • 2015FireWorks: a dynamic workflow system designed for high‐throughput applications548 cited
  • 2006The Blue Obelisk—Interoperability in Chemical Informatics389 cited
  • 2015Big Data Analysis: Apache Storm Perspective170 cited
  • 2018Simple data and workflow management with the signac framework150 cited
  • 2011Harnessing cloud computing with Galaxy Cloud114 cited
  • 2014The Digital Universe Rich Data and the Increasing Value of the Internet of Things68 cited
  • 2019QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry53 cited

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