The advance in compute power and the reliance on complex simulations in science and engineering has not been accompanied by commensurate developments to enable researchers to generate, document, analyze, and publish their workflows and data. To address this gap, we build on Jupyter notebooks deployed on NSF’s nanoHUB to create and share workflows and results in the field of atomistic polymer simulations. The notebook workflows use our Python polymer tool suite to launch several compute intensive tools that run in nanoHUB as a web service, with full access to HPC resources. The notebooks can be published with a DOI.

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