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graphcore-research / pyscf-ipu

PySCF on IPU
https://github.com/graphcore-research/pyscf-ipu#readme
Apache License 2.0
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Refactor density_functional_theory.pt to a "reproduce_neurips_paper_experiments" #36

Open AlexanderMath opened 1 year ago

AlexanderMath commented 1 year ago

The main purpose of density_functional_theory.py is to reproduce experiments for NeurIPS submission (QM1B).

Task:

  1. Move density_functional_theory.py to specific QM1B\ folder.
  2. move nanoDFT to the main root.
  3. Make experimental/ folder and move sparse_ERI.py to this.
AlexanderMath commented 1 year ago

(postpone moving nanoDFT.py until Sep 22 to not break links in NeurIPS rebuttal)