c: add DipoleChargeModifier #2204
Merged
Merged
Conversation
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
This reverts commit 26094ca.
This reverts commit c140580.
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Codecov ReportBase: 74.86% // Head: 74.85% // Decreases project coverage by
Additional details and impacted files@@ Coverage Diff @@
## devel #2204 +/- ##
==========================================
- Coverage 74.86% 74.85% -0.02%
==========================================
Files 202 203 +1
Lines 20011 20096 +85
Branches 1433 1438 +5
==========================================
+ Hits 14982 15043 +61
- Misses 4129 4146 +17
- Partials 900 907 +7
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>
wanghan-iapcm
approved these changes
Dec 30, 2022
mingzhong15
pushed a commit
to mingzhong15/deepmd-kit
that referenced
this pull request
Jan 15, 2023
Add `DipoleChargeModifier` to C API. In addition, this patch also contains the following changes: * fix bugs in `deepmd::DeepTensor::DeepTensor` and `deepmd::DipoleChargeModifier::DipoleChargeModifier` * add comments to `deepmd::DipoleChargeModifier` * support `gpu_rank` and other parameters for `deepmd::hpp::DeepPot` and `deepmd::hpp::DeepTensor` 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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Add
DipoleChargeModifierto C API.In addition, this patch also contains the following changes:
deepmd::DeepTensor::DeepTensoranddeepmd::DipoleChargeModifier::DipoleChargeModifierdeepmd::DipoleChargeModifiergpu_rankand other parameters fordeepmd::hpp::DeepPotanddeepmd::hpp::DeepTensor