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Feature: enable multiple species in LJ #4659

Merged
merged 17 commits into from
Jul 12, 2024
Merged

Feature: enable multiple species in LJ #4659

merged 17 commits into from
Jul 12, 2024

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YuLiu98
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@YuLiu98 YuLiu98 commented Jul 12, 2024

Linked Issue

Fix #4444

Unit Tests and/or Case Tests for my changes

  • A unit test is added for lj_rule.
  • Unit tests for LJ parameters are updated.

What's changed?

  • Now, LJ potentials can be used in multiple atomic species calculations.

@YuLiu98 YuLiu98 requested a review from kirk0830 July 12, 2024 01:15
@kirk0830
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thanks for your great effort! I will review your code asap.

kirk0830
kirk0830 reviewed Jul 12, 2024
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source/module_esolver/esolver_lj.cpp Show resolved Hide resolved
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source/module_esolver/esolver_lj.cpp Outdated Show resolved Hide resolved
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source/module_esolver/esolver_lj.cpp Outdated Show resolved Hide resolved
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@YuLiu98
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YuLiu98 commented Jul 12, 2024

@kirk0830 Hi, I have submitted some more commits already. Can you please review them again?

@kirk0830
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@kirk0830 Hi, I have submitted some more commits already. Can you please review them again?

sure, I have reviewed your changes, well done. I think I can approve this PR although the function can be furtherly disintegrated but now the maintainability has been better.
Thanks for your effort again, now ABACUS can be stated to have complete functionality of LJ forcefield.

@mohanchen mohanchen merged commit 7dff378 into deepmodeling:develop Jul 12, 2024
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@mohanchen mohanchen added the Features Needed The features are indeed needed, and developers should have sophisticated knowledge label Jul 12, 2024
@YuLiu98 YuLiu98 deleted the lj_pot branch July 13, 2024 03:15
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@kirk0830 kirk0830 kirk0830 approved these changes

@mohanchen mohanchen mohanchen approved these changes

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Features Needed The features are indeed needed, and developers should have sophisticated knowledge
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Successfully merging this pull request may close these issues.

ABACUS esolver_type lj can only be applied to one element, it would be better to support more elements
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@YuLiu98 @kirk0830 @mohanchen