Control over accumulating MD quantities #1388
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
Member
bhourahine
commented
Feb 6, 2024
•
bhourahine
commented
- Control over accumulating MD quantities from input and added excitation energies to md.out
- In several cases, the non-spin-purified data was written, or provided to some geometry drivers.
- Marked Delta-SCC runs as not providing electronic entropy (at the moment)
- Options for band structure, forces and charge accumulation during MD
- Also rationalise use of the eigenvalue test for solvers.
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #1388 +/- ##
==========================================
- Coverage 70.84% 70.78% -0.06%
==========================================
Files 231 231
Lines 44186 44220 +34
==========================================
- Hits 31303 31301 -2
- Misses 12883 12919 +36 ☔ View full report in Codecov by Sentry. |
|
closes #1378 |
bhourahine
force-pushed
the
BandOutMD
branch
3 times, most recently
from
82bdcce
to
48ad833
Compare
bhourahine
force-pushed
the
BandOutMD
branch
3 times, most recently
from
8044b1f
to
5e182bc
Compare
bhourahine
force-pushed
the
BandOutMD
branch
2 times, most recently
from
424b251
to
6b50299
Compare
Control over accumulating MD quantities from input and added excitation energies to md.out In several cases, the non-spin-purified data was written, or provided to some geometry drivers. Options for band structure, forces and charge accumulation during MD. Also rationalise use of the eigenvalue test for solvers.
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Outdated suggestions cannot be applied.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.