6.3. Interface to DPData

class pharmaforge.interfaces.deepio.DPDataInterface[source]

Bases: object

This is a rough interface to the dpdata library, aimed at containerizing the hdf5 data format used by deepmd-kit. It is not a complete interface and should be used with caution.

See also

dpdata.Multisystems: The dpdata library for loading and saving systems in the hdf5 format.

Methods

read
write

Initialize the DeepIO class.

Methods

read
write

read(hdf5_file)[source]

write()[source]