lmp: fix evflag initialization

[njzjz]

Fix #3126.

See https://docs.lammps.org/Developer_updating.html#use-ev-init-to-initialize-variables-derived-from-eflag-and-vflag

[njzjz]

@CodiumAI-Agent /review --pr_reviewer.inline_code_comments=true

[njzjz]

@CodiumAI-Agent /improve --extend

[CodiumAI-Agent]

PR Analysis

(review updated until commit 1fde1d1)

• 🎯 Main theme: This PR is about fixing the initialization of the evflag variable in the PairDeepMD::compute function.
• 📝 PR summary: The PR addresses issue [BUG] _calculate dynamical_matrix and segmentation fault.  #3126 by replacing the ev_setup function with ev_init for initializing variables derived from eflag and vflag in the PairDeepMD::compute function. This change aligns with the guidelines provided in the LAMMPS documentation.
• 📌 Type of PR: Bug fix
• 🧪 Relevant tests added: No
• ⏱️ Estimated effort to review [1-5]: 1, because the PR contains a small change and the reason for the change is well explained in the comments.
• 🔒 Security concerns: No

PR Feedback

💡 General suggestions: The PR is well-structured and the change is well-documented with a comment. However, it would be beneficial to add a test case to verify that the issue is indeed fixed.

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Persistent review updated to latest commit 27aeefe

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (438bc78) 75.99% compared to head (1fde1d1) 76.02%.
Report is 3 commits behind head on devel.

Additional details and impacted files

@@            Coverage Diff             @@
##            devel    #3133      +/-   ##
==========================================
+ Coverage   75.99%   76.02%   +0.02%     
==========================================
  Files         251      251              
  Lines       25303    25344      +41     
  Branches     1598     1598              
==========================================
+ Hits        19230    19268      +38     
- Misses       5134     5137       +3     
  Partials      939      939              

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[njzjz]

@CodiumAI-Agent /review --pr_reviewer.inline_code_comments=true

[CodiumAI-Agent]

Persistent review updated to latest commit 1fde1d1