[pre-commit.ci] pre-commit autoupdate

[pre-commit-ci]

updates:

• github.com/astral-sh/ruff-pre-commit: v0.12.10 → v0.12.11
• github.com/pre-commit/mirrors-clang-format: v20.1.8 → v21.1.0

To fix the problem, simply remove the unused local variable f from the function ComputeDeeptensorAtom::compute_peratom(). This is the best and only necessary change, as it has no effect on any functionality, and no other parts of the code shown depend on f. The change is isolated to the lines where f is declared and does not require any further code modification, method changes, or imports.

To fix this issue, remove the unused local variable type from the pre_exchange function in source/lmp/fix_dplr.cpp. This involves deleting the line int* type = atom->type; (line 442), as it is never referenced within the function. No changes to logic or functionality are necessary, and no additional imports or definitions are needed.

To fix the problem, remove the unnecessary const qualifier in the return type of the get_T_electron member function. Instead of double*** const get_T_electron() const, it should be just double*** get_T_electron() const. Leave the trailing const after the argument list unchanged because it denotes the function as a const member function, which is correct. Ensure no other changes are made to type qualifiers or function signatures in this process. Only change the declaration/definition of get_T_electron on line 16 of the file source/lmp/fix_ttm_dp.h.

---

To fix this problem, we should add clear, descriptive comments throughout the PairDeepSpin::settings function, particularly before major sections or logical operations to explain what the code is doing, why, and any relevant edge cases or decision points. The top of the function should have a summary comment explaining its purpose, usage, and any major side effects. For code blocks that process input arguments, configure models, or handle errors, inline comments or block comments should provide rationale and clarify non-obvious code.

The changes should be made directly within the code of the settings function in source/lmp/pair_deepspin.cpp. No imports or outside definitions are required—just added comments within the function. No changes to code logic or functionality should be made.

To resolve the issue, remove the declaration of the unused local variable box_tensor on line 60 within the _Compute method of DescrptSeAMaskOp. No other code needs modification; the rest of the indexing scheme (context_input_index) can remain, because subsequent inputs rely on the increment regardless of this unused variable. This improves code readability and eliminates potential confusion regarding the role of box_tensor.

The best way to fix the problem is to remove the unused local variable declaration for mesh_tensor from line 62. Since the variable is never used, this improves readability and avoids confusion. However, care must be taken to ensure that the indexing of context_input_index remains correct. Because the computation uses context_input_index++ on each input to fetch tensors, and the subsequent code does not refer to mesh_tensor or the value at that index, we can safely drop the assignment line for mesh_tensor without affecting the logic of the function.

Specifically, in source/op/tf/descrpt_se_a_mask.cc, remove line 62:

const Tensor& mesh_tensor = context->input(context_input_index++);

No other changes, imports, or additional methods are required.

---

[codecov]

Codecov Report

❌ Patch coverage is 76.26113% with 80 lines in your changes missing coverage. Please review.
✅ Project coverage is 84.29%. Comparing base (db22802) to head (8439b64).
⚠️ Report is 67 commits behind head on devel.

Files with missing lines	Patch %	Lines
source/lmp/pair_base.cpp	34.37%	21 Missing ⚠️
source/op/tf/optimizer/parallel.cc	0.00%	13 Missing ⚠️
source/op/tf/prod_force_se_a_mask_grad.cc	0.00%	10 Missing ⚠️
source/lmp/pair_deepmd.cpp	61.11%	7 Missing ⚠️
source/lmp/pair_deepspin.cpp	65.00%	7 Missing ⚠️
source/lib/include/SimulationRegion.h	33.33%	4 Missing ⚠️
source/lib/include/ComputeDescriptor.h	91.66%	3 Missing ⚠️
source/lmp/fix_dplr.cpp	88.46%	3 Missing ⚠️
source/lmp/pppm_dplr.cpp	50.00%	3 Missing ⚠️
source/lib/include/SimulationRegion_Impl.h	84.61%	2 Missing ⚠️
... and 6 more

Additional details and impacted files

@@           Coverage Diff           @@
##            devel    #4948   +/-   ##
=======================================
  Coverage   84.29%   84.29%           
=======================================
  Files         704      704           
  Lines       68907    68905    -2     
  Branches     3572     3572           
=======================================
+ Hits        58085    58086    +1     
+ Misses       9681     9679    -2     
+ Partials     1141     1140    -1     

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