Code

SPICE amino acids for --mol_str#64

Code

Merged

AlexanderMath merged 4 commits intomaingraphcore-research/pyscf-ipu:mainfrom Adding_SPICE_datasetgraphcore-research/pyscf-ipu:Adding_SPICE_datasetCopy head branch name to clipboardSep 4, 2023

+138-26

Commits

Commits on Sep 1, 2023

• SPICE amino acids for --mol_str

  paolot-gc

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  e081992

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• adding h5py to requirements.txt

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  c651431

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Commits on Sep 4, 2023

• access PubChem to get geometries

  paolot-gc

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  915ab5a

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• Merge branch 'main' into Adding_SPICE_dataset

  AlexanderMath

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  ef2c693

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