add new format : qe/pw/md #472
Open
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
Signed-off-by: pee8379 <[email protected]>
Signed-off-by: pee8379 <[email protected]>
for more information, see https://pre-commit.ci
Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## master #472 +/- ##
==========================================
- Coverage 82.76% 80.82% -1.94%
==========================================
Files 70 71 +1
Lines 6313 6494 +181
==========================================
+ Hits 5225 5249 +24
- Misses 1088 1245 +157
☔ View full report in Codecov by Sentry. |
wanghan-iapcm
requested changes
May 19, 2023
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Outdated suggestions cannot be applied.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.
allow dpdata accept several new calculation modes of quantum espresso pw; md, vc-md, relax, vc-relax,
new format key 'qe/pw/md' is used.
many of codes are derived from original scf.py file.