Fix branch directory check in io.vasp.outputs.get_band_structure_from_vasp_multiple_branches
#4061
+87
−39
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
janosh
added
fix
janosh
approved these changes
Sep 11, 2024
There was a problem hiding this comment.
that was super fast! thanks a lot @DanielYang59, esp. for the new unit test! 👍
DanielYang59
commented
Sep 12, 2024
…ielYang59/pymatgen into fix-multi-branch-band-struct
DanielYang59
commented
Sep 26, 2024
|
|
||
| class TestGetBandStructureFromVaspMultipleBranches: | ||
| def test_read_multi_branches(self): | ||
| """TODO: use real multi-branch bandstructure calculation.""" |
There was a problem hiding this comment.
I would mark this as ready for review but I have to leave this TODO tag here because I have no experience with multi-branch bandstructure calculation. This may not be a real world calculation as the vasprun.xml is the same for all branches.
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
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Outdated suggestions cannot be applied.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
io.vasp.outputs.get_band_structure_from_vasp_multiple_branches, to fix get_band_structure_from_vasp_multiple_branches #4060