JDFTXOutfileSlice
Durability Improvement
#4418
Open
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Outdated suggestions cannot be applied.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.
Summary
Major changes:
JDFTXOutfileSlice._from_out_slice
method (less likely to error out on unexpected termination)-- So long as one step of electronic minimization has started on an out file slice, parsing shouldn't error out
JOutStructure
in initializing aJOutStructures
with a try/except blockinit_structure
inJOutStructure
JOutStructure
Todos
JDFTXOutfileSlice.infile
can be initialized