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deepmodeling / deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics
https://docs.deepmodeling.com/projects/deepmd/
GNU Lesser General Public License v3.0
1.41k stars 487 forks source link

lmp: improve error message when compute/fix is not found #3801

Closed njzjz closed 1 month ago

njzjz commented 1 month ago

Summary by CodeRabbit

coderabbitai[bot] commented 1 month ago

Walkthrough

The recent updates to the PairDeepMD class in the LAMMPS project introduce error handling to ensure the presence of necessary computes or fixes before executing key functions. This enhancement adds robustness by generating error messages if required components are missing, thereby preventing potential runtime issues and improving overall reliability.

Changes

File Path Change Summary
.../pair_deepmd.cpp Added error handling to make_fparam_from_compute to check for the presence of a compute based on compute_fparam_id.
.../pair_deepmd.cpp Added error handling to make_aparam_from_compute to check for the presence of a compute based on compute_aparam_id.
.../pair_deepmd.cpp Added error handling to make_ttm_fparam to check for the presence of a fix based on ttm_fix_id.
.../pair_deepmd.cpp Added error handling to make_ttm_aparam to check for the presence of a fix based on ttm_fix_id.

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codecov[bot] commented 1 month ago

Codecov Report

Attention: Patch coverage is 0% with 8 lines in your changes are missing coverage. Please review.

Project coverage is 82.51%. Comparing base (8a359db) to head (2a1be58).

Files Patch % Lines
source/lmp/pair_deepmd.cpp 0.00% 8 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3801 +/- ## ========================================== - Coverage 82.52% 82.51% -0.02% ========================================== Files 516 516 Lines 48956 48964 +8 Branches 2981 2985 +4 ========================================== Hits 40401 40401 - Misses 7644 7652 +8 Partials 911 911 ```

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