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(atoms)	converts ase.Atoms object to dictionary
create_empty_dataset(shape, h5_group[, name])	returns a h5py.Dataset filled with zeros according to required shape list.
structures_to_dict(structures)
write_nsid_dataset(dataset, h5_group[, ...])	Writes the provided sid dataset as a 'Main' dataset with all appropriate linking.
write_results(h5_group[, dataset, ...])	Writes results of a processing step back to HDF5 in NSID format