Plugins to enable common scientific and machine learning type to be saved by mincePy
Project description
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:
Irrep and Irreps
ReducedTensorProduct
TensorProduct
- 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(unfortunately the pypi version is out of date and so you should use an updated version from here).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
Module (using mixin or type helper)
- 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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