pyNSID.io.hdf_io

Utilities that assist in writing NSID related data to HDF5 files

Created on Thu August 20 2020

@author: Suhas Somnath, Gerd Duscher

Functions

ase_to_dict	converts ase.Atoms object to dictionary
create_empty_dataset	returns a h5py.Dataset filled with zeros according to required shape list.
structures_to_dict
write_nsid_dataset	Writes the provided sid dataset as a 'Main' dataset with all appropriate linking.
write_results	Writes results of a processing step back to HDF5 in NSID format