support DPRc + type embedding#2166
Merged
wanghan-iapcm merged 7 commits intodeepmodeling:develfrom Dec 7, 2022
Merged
Conversation
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Codecov ReportBase: 74.39% // Head: 74.45% // Increases project coverage by
Additional details and impacted files@@ Coverage Diff @@
## devel #2166 +/- ##
==========================================
+ Coverage 74.39% 74.45% +0.06%
==========================================
Files 201 201
Lines 19758 19779 +21
Branches 1416 1416
==========================================
+ Hits 14698 14727 +29
+ Misses 4170 4162 -8
Partials 890 890
Help us with your feedback. Take ten seconds to tell us how you rate us. Have a feature suggestion? Share it here. ☔ View full report at Codecov. |
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
wanghan-iapcm
approved these changes
Dec 7, 2022
mingzhong15
pushed a commit
to mingzhong15/deepmd-kit
that referenced
this pull request
Jan 15, 2023
This patch supports DPRc + type embedding, including
1. refactor `exclude_types` + `type_one_side`. Considering
`exclude_types` is equivalent to $\forall i,j \in \text{exclude types},
\frac{\partial{E}}{\partial{r_{ij}}}=0$, a mask is created to apply to
the environmental matrix, which is faster than the previous
implementation in deepmodeling#1423.
2. implement `atom_ener` + type embedding.
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
This file contains hidden or 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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
3 participants
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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 patch supports DPRc + type embedding, including
exclude_types+type_one_side. Consideringexclude_typesis equivalent totype_one_sidealong withexclude_types#1423.atom_ener+ type embedding.