Contents

Changelog

21. Changelog¶

21.1. Version 0.5.1 (2022-06-20)¶

  • Added SymPy

  • Added description of nonlinearity to equiv chapter

  • Added example implementation to equiv chapter

21.2. Version 0.5.0 (2022-06-17)¶

  • Added Merhad’s Chapter on Hyperparameter optimization

  • Removed permutation equivariance from equivariance chapter

  • Finished irrep discussion in that chapter

  • Started new chapter on modern molecule nets

  • Removed pygraphviz

  • Switched to rdkit

21.3. Version 0.4.3 (2022-05-31)¶

  • Increased standard figure size a bit

  • Revised GNN intro

21.4. Version 0.4.2 (2022-05-30)¶

  • Doubled DPI on figures

  • Revised GNN chapter to have discussion of future section

  • Fixed long-standing emlp bug

  • Improved logic on branch deploy

21.5. Version 0.4.1 (2022-05-29)¶

  • Add SchNet implementation

  • Switched to three version scheme

21.6. Version 0.3 (2022-05-28)¶

  • Centered output figures

  • Made github button open on github

  • Add SchNet description to GNN

21.7. Version 0.2 (2022-05-27)¶

  • Put package onto pypi

  • Revised fonts

21.8. Version 0.1 (2022-05-26)¶

  • First versioned released

  • Added consistent style to plots

  • Simplifed header

  • Replaced logo

  • Bumped to latest dependencies

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20. Style Guide