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(unfortunately the pypi version is out of date and so you should use an updated version from here).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