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

Loading

---

Thank you for using CodeRabbit. We offer it for free to the OSS community and would appreciate your support in helping us grow. If you find it useful, would you consider giving us a shout-out on your favorite social media?

Share

• X
• Mastodon
• Reddit
• LinkedIn

Tips

Chat

There are 3 ways to chat with CodeRabbit:

• Review comments: Directly reply to a review comment made by CodeRabbit. Example:
  • I pushed a fix in commit <commit_id>.
  • Generate unit testing code for this file.
  • Open a follow-up GitHub issue for this discussion.
• Files and specific lines of code (under the "Files changed" tab): Tag @coderabbitai in a new review comment at the desired location with your query. Examples:
  • @coderabbitai generate unit testing code for this file.
  • @coderabbitai modularize this function.
• PR comments: Tag @coderabbitai in a new PR comment to ask questions about the PR branch. For the best results, please provide a very specific query, as very limited context is provided in this mode. Examples:
  • @coderabbitai generate interesting stats about this repository and render them as a table.
  • @coderabbitai show all the console.log statements in this repository.
  • @coderabbitai read src/utils.ts and generate unit testing code.
  • @coderabbitai read the files in the src/scheduler package and generate a class diagram using mermaid and a README in the markdown format.
  • @coderabbitai help me debug CodeRabbit configuration file.

Note: Be mindful of the bot's finite context window. It's strongly recommended to break down tasks such as reading entire modules into smaller chunks. For a focused discussion, use review comments to chat about specific files and their changes, instead of using the PR comments.

CodeRabbit Commands (invoked as PR comments)

• @coderabbitai pause to pause the reviews on a PR.
• @coderabbitai resume to resume the paused reviews.
• @coderabbitai review to trigger an incremental review. This is useful when automatic reviews are disabled for the repository.
• @coderabbitai full review to do a full review from scratch and review all the files again.
• @coderabbitai summary to regenerate the summary of the PR.
• @coderabbitai resolve resolve all the CodeRabbit review comments.
• @coderabbitai configuration to show the current CodeRabbit configuration for the repository.
• @coderabbitai help to get help.

Additionally, you can add @coderabbitai ignore anywhere in the PR description to prevent this PR from being reviewed.

CodeRabbit Configuration File (.coderabbit.yaml)

• You can programmatically configure CodeRabbit by adding a .coderabbit.yaml file to the root of your repository.
• Please see the configuration documentation for more information.
• If your editor has YAML language server enabled, you can add the path at the top of this file to enable auto-completion and validation: # yaml-language-server: $schema=https://coderabbit.ai/integrations/schema.v2.json

Documentation and Community

• Visit our Documentation for detailed information on how to use CodeRabbit.
• Join our Discord Community to get help, request features, and share feedback.
• Follow us on X/Twitter for updates and announcements.

[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).
Report is 116 commits behind head on devel.

Files with missing lines	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.