fix:fix LAMMPS MPI tests with mpi4py 4.0.0

[njzjz]

The previous code works with mpi4py<4 but fails with mpi4py 4.0.0. I don't know what breaking change was made.

Summary by CodeRabbit

• Bug Fixes

  • Optimized potential energy calculation in the LAMMPS simulation by restricting evaluation to the master process, reducing unnecessary computations.

• Chores

  • Improved control flow for better performance in parallel execution contexts.

[coderabbitai]

Walkthrough

Walkthrough

The recent changes optimize the evaluation of potential energy (pe) in the LAMMPS simulation by restricting its calculation to the master process (rank 0). This modification enhances performance by eliminating unnecessary calculations on other ranks, while maintaining the functionality for saving the pe data. This focus on control flow aims to reduce computational overhead and prevent potential variable errors in parallel contexts.

Changes

Files	Change Summary
source/lmp/tests/run_mpi_pair_deepmd.py	Moved potential energy (pe) evaluation inside the conditional block for rank == 0 to optimize performance.

Sequence Diagram(s)

sequenceDiagram
    participant Master as Rank 0
    participant Workers as Other Ranks
    participant FileSystem as File Operations

    Workers->>Master: Request for potential energy (pe)
    Master->>Master: Calculate potential energy (pe)
    Master->>FileSystem: Save potential energy (pe)
    Master-->>Workers: Notify completion

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[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 82.93%. Comparing base (0e0fc1a) to head (2345a94).
Report is 118 commits behind head on devel.

Additional details and impacted files

@@           Coverage Diff           @@
##            devel    #4032   +/-   ##
=======================================
  Coverage   82.93%   82.93%           
=======================================
  Files         522      522           
  Lines       51036    51036           
  Branches     3028     3028           
=======================================
+ Hits        42325    42327    +2     
- Misses       7762     7764    +2     
+ Partials      949      945    -4     

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

[njzjz]

I submit to lammps/lammps#4249