fix(c): call C++ interface without atomic properties when they are not requested

[njzjz]

This is an internal change and doesn't affect the API.

Summary by CodeRabbit

• New Features
  • Enhanced computation functions for better flexibility in processing parameters based on specific flags.
• Bug Fixes
  • Improved performance and resource management by adapting the compute method's parameters dynamically.

[coderabbitai]

Walkthrough

Walkthrough

The recent changes introduce conditional logic in the computation functions of the DP_DeepPot and DP_DeepTensor classes. By adding checks for flags like atomic_energy and atomic_virial, the functions can now dynamically determine which parameters to send to the compute method. This enhances flexibility, allowing for reduced parameter usage when specific computations are unnecessary, thereby improving performance and resource efficiency.

Changes

Files	Change Summary
source/api_c/src/c_api.cc	Introduced conditional logic in computation functions to check flags (atomic_energy, atomic_virial) before invoking compute with appropriate parameters. Refactored multiple variants: DP_DeepPotCompute_variant, DP_DeepPotComputeNList_variant, etc.

Sequence Diagram(s)

sequenceDiagram
    participant Client
    participant DP_DeepPot
    participant DP_DeepTensor
    participant ComputeMethod

    Client->>DP_DeepPot: Request computation with flags
    DP_DeepPot->>ComputeMethod: Check atomic_energy, atomic_virial
    alt If flags are true
        ComputeMethod->>DP_DeepPot: Compute with full parameters
    else
        ComputeMethod->>DP_DeepPot: Compute with reduced parameters
    end
    DP_DeepPot->>Client: Return results

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[codecov]

Codecov Report

Attention: Patch coverage is 75.00000% with 6 lines in your changes missing coverage. Please review.

Project coverage is 82.83%. Comparing base (9e14d45) to head (2e6022e).

Files	Patch %	Lines
source/api_c/src/c_api.cc	75.00%	0 Missing and 6 partials ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##            devel    #4010      +/-   ##
==========================================
- Coverage   82.84%   82.83%   -0.01%     
==========================================
  Files         522      522              
  Lines       50920    50938      +18     
  Branches     3015     3022       +7     
==========================================
+ Hits        42187    42197      +10     
+ Misses       7798     7796       -2     
- Partials      935      945      +10     

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

[wanghan-iapcm]

The doc of the output variables atomic_virial and atomic_energy should be updated.

[njzjz]

The doc of the output variables atomic_virial and atomic_energy should be updated.

deepmd-kit/source/api_c/include/c_api.h

Lines 181 to 182 in 5dd0062

	* @warning The output arrays should be allocated before calling this function.
	*Pass NULL if not required.

The documentation is correct before this PR.