west_util module

This module contains methods for parsing WEST outputs

Note

Currently, parsing of TDDFT outputs is supported only. In future, further parsers would be developed.

west_util.tddft_energy(frames, west_prefix, path='./')

Parse the summary.json file from each folder and obtain the tddft energies

Arguments:

frames = A tuple or an integer of frame indices. If tuple then indices of (start, end) or (start, end, inc) where inc in the increment

west_prefix = A string that is same with west prefix used in the WEST calculation

path = path to the root directory where all frame calculations exists with directory name frame-1, frame-2 etc.

Returns:

TDDFT excitation energies (numpy array) in eV