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Plugins to enable common scientific and machine learning type to be saved by mincePy

Project description

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mincePy: move the database to one side and let your objects take centre stage.

MincePy Sci is a set of plugins for mincePy that enable common scientific data formats to be saved.

See mincepy documentation for more information.

This plugin provide support for:

e3nn:
  • o3:
    • Irrep and Irreps

    • ReducedTensorProduct

    • TensorProduct

    • TensorSquare

  • nn:
    • Gate

    • Shortcut

    • Extract

    • Activation

  • math:
    • normalize2mom

ase:
  • Atoms

  • Cell

numpy:
  • ndarray

pandas:
  • DataFrame

plams:
  • Settings

  • Molecule

  • Results

pyilt2:
  • dataset

(unfortunately the pypi version is out of date and so you should use an updated version from here).

pymatgen:
  • Structure

  • Molecule

  • BandStructure

  • CompleteDos

  • PeriodicSite

pytorch:
  • Tensor

  • Conv2d

  • MaxPool2d

  • Linear

  • ModuleList

  • ModuleDict

rdkit:
  • Mol

Contributing

We’d love to get more data types supported by mincePy! For now, the easiest way is to follow the examples set by the existing types and contribute a PR. If you’d like more (i.e. any) documentation on how to do this or would like to request that someone with more expertise makes a plugin just create an issue and we’ll see what we can do.

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