zooks97 / mincepy_sci

MincePy plugins for common scientific data types

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:

ase:

• Atoms
• Cell

numpy:

• ndarray

pandas:

• DataFrame

plams:

• Settings
• Molecule
• Results

pymatgen:

• Structure
• BandStructure
• CompleteDos

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.