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Computation chemistry job automation with python (Part 1/2)
The required files are available on GitHub at https://github.com/vinayak2019/chemistry_automation Workshop recording from computational chemistry job automation with python. The workshop introduces to fireworks library (https://materialsproject.github.io/fireworks/) for automation. The demo jobs are run with pyscf (https://pyscf.org/). Using ...
2K viewsJul 31, 2021
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