Reproducible quantum chemistry in JupyterLab - Chris Harris (Kitware)
724 views · Published 10 October 2018 · 33:47 · Indexed 6 November 2026
Channel: O'Reilly · 2018 · Science & Technology
In silico prediction of chemical properties has seen vast improvements in both veracity and volume of data but is currently hamstrung by a lack of transparent, reproducible workflows coupled with environments for visualization and analysis. Chris Harris offers an overview of a platform that uses Jupyter notebooks to enable an end-to-end workflow from simulation setup to visualizing the results. Subscribe to O'Reilly on YouTube: http://goo.gl/n3QSYi Follow O'Reilly on: Twitter: http://twitter.com/oreillymedia Facebook: http://facebook.com/OReilly Instagram: https://www.instagram.com/oreillymedia LinkedIn: https://www.linkedin.com/company-beta/8459/
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