graphcore-research / pyscf-ipu

PySCF on IPU
https://github.com/graphcore-research/pyscf-ipu#readme
Apache License 2.0
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Investigate numerical errors in `nanoDFT.py` #43

Open AlexanderMath opened 1 year ago

AlexanderMath commented 1 year ago

The gif below visualizes the numerical distribution of all tensors during our DFT computation.

TODO:

  1. Refactor code for plot into utils.py
  2. Try to loss scaling, operation pre-scaling/pre-shifting, ... (add HPO and do HPO, i.e., compile one graph, run it 1000s of times exploring options)
  3. Add double precision for certain integrals
  4. Add decorator @compare which runs graph twice, once in f32 and f64 then compares.
  5. ...

image

akrzgc commented 12 months ago

First point covered here: https://github.com/graphcore-research/pyscf-ipu/pull/118