allow loading either nsel or natoms atomic tensor data #3394
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: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
A new parameter "output_natoms_for_type_sel" is added. (default=false) If sel_types is given, output_natoms_for_type_sel is true, and the data dimesion is nsel, it will be converted to natoms. If sel_types is given, output_natoms_for_type_sel is false, and the data dimesion is natoms, it will be converted to nsel. In other situations, it keeps the original shape. Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
![github-advanced-security[bot]](https://avatars.githubusercontent.com/in/57789?s=60&v=4){kind=small}
| ndof = ndof_ * natoms | ||
| else: | ||
| ndof = ndof_ | ||
| natoms_sel = 0 | ||
| idx_map_sel = None |
Check notice
Code scanning / CodeQL
Unused local variable Note
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel #3394 +/- ##
==========================================
+ Coverage 76.59% 76.61% +0.01%
==========================================
Files 420 420
Lines 35754 35780 +26
Branches 1620 1616 -4
==========================================
+ Hits 27387 27412 +25
- Misses 7499 7500 +1
Partials 868 868 ☔ View full report in Codecov by Sentry. |
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
iProzd
approved these changes
Mar 3, 2024
wanghan-iapcm
approved these changes
Mar 3, 2024
Closed
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Outdated suggestions cannot be applied.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.
A new parameter,
output_natoms_for_type_sel, is added for the data requirement. (default=false)If sel_types is given, output_natoms_for_type_sel is true, and the data dimension is nsel, it will be converted to natoms.
If sel_types is given, output_natoms_for_type_sel is false, and the data dimension is natoms, it will be converted to nsel.
In other situations, it keeps the original shape.
The user can give data in either nsel or natoms, if
sel_typesandoutput_natoms_for_type_selare set.