Speed up Vasprun
parsing some more
#4360
Merged
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Me again.
From further profiling and playing around, I found I could speed up
_parse_vasp_array
(one of the main bottlenecks when usingparse_dos = True
(default),parse_eigen = True
(default) and/orparse_projected_eigen = True
(False by default)), usingnumpy
's parse from string function.e.g. parsing a SOC defect supercell vasprun via
doped
with these updates (withparse_projected_eigen=True
to get eigenvalues/magnetisation) decreases parsing time from ~8.5s to ~4.8s.All changes here should be covered by tests already in the codebase.