mincepy-sci 0.2.0

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

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

jax:

• Array

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(unfortunately the pypi version is out of date and so you should use an updated version from here).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