enabled writing HSX files #884
Merged
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
This not only allows writing HSX files, but also completes the version == 1, version == 2 specification. The later version is going to be the new default for transiesta runs, given that it contains all information that the TSHS file contains + more. Tests are added to ensure they are consistent. However, the charges for the orbitals are not correctly stored, that should be solved later on. Signed-off-by: Nick Papior <[email protected]>
![github-advanced-security[bot]](https://avatars.githubusercontent.com/in/57789?s=60&v=4){kind=small}
Signed-off-by: Nick Papior <[email protected]>
| @@ -1431,7 +1431,7 @@ | |||
| "Mulliken Atomic Populations", | |||
| "Mulliken Net Atomic Populations", | |||
| ] | |||
| except BaseException: | |||
| except Exception: | |||
Check notice
Code scanning / CodeQL
Empty except Note
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #884 +/- ##
==========================================
+ Coverage 86.86% 86.87% +0.01%
==========================================
Files 405 405
Lines 53107 53231 +124
==========================================
+ Hits 46131 46247 +116
- Misses 6976 6984 +8 ☔ View full report in Codecov by Sentry. |
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Outdated suggestions cannot be applied.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.
This not only allows writing HSX files, but also
completes the version == 1, version == 2 specification.
The later version is going to be the new default
for transiesta runs, given that it contains all information that the TSHS file contains + more.
Tests are added to ensure they are consistent.
However, the charges for the orbitals are not correctly stored, that should be solved later on.
docs/CHANGELOG.md