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graphcore-research / pyscf-ipu

PySCF on IPU
https://github.com/graphcore-research/pyscf-ipu#readme
Apache License 2.0
41 stars 3 forks source link

adding tools for plotting with py3dmol #109

Closed hatemhelal closed 9 months ago

hatemhelal commented 10 months ago

This patch adds some tooling to make it easier to visualise volume data with py3dmol.

Updated the nanoDFT-demo notebook to show how to use this.

review-notebook-app[bot] commented 10 months ago

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