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cc: refactor DeepPotModelDevi, making it framework-independent #3134
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@CodiumAI-Agent /review --pr_reviewer.inline_code_comments=true |
PR Analysis(review updated until commit 0ffef91)
PR Feedback💡 General suggestions: The PR has done a good job of refactoring the DeepPotModelDevi class. However, it would be beneficial to add some tests to ensure that the refactored class behaves as expected. Additionally, it would be helpful to have more detailed commit messages to understand the changes made in each commit. ✨ Usage guide:Overview:
With a configuration file, use the following template:
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Persistent review updated to latest commit 0ffef91 |
Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## devel #3134 +/- ##
==========================================
+ Coverage 76.02% 76.14% +0.11%
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Files 251 252 +1
Lines 25344 25327 -17
Branches 1598 1579 -19
==========================================
+ Hits 19268 19284 +16
+ Misses 5137 5118 -19
+ Partials 939 925 -14 ☔ View full report in Codecov by Sentry. |
Refactor
DeepPotModelDevi
as a step of #3122. Now, it is just a wrapper of multipleDeepPot
classes. Models can have different behaviors inside differentDeepPot
.One may argue that the new class needs to prepare the input multiple times. However, it's not expensive only to copy the memory. Also, during the simulations, usually we run it every 100 steps.