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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 486 forks source link

feat: support array API #3922

Closed njzjz closed 6 days ago

njzjz commented 6 days ago

Fix #3430. This PR sets up the basic support for the array API, and make an example function (compute_smooth_weight) to support the array API. I believe NumPy and JAX have supported it (or through array-api-compat), so we don't need to write things twice for NumPy and JAX (although we can write them using the ChatGPT, it's still better to maintain only one thing). There are some challeging to use it in the TorchScript, so I give it up. Supporting more function can be implemented in the following PRs.

Summary by CodeRabbit

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Commits Files that changed from the base of the PR and between 40ad1457a2fbd93a7dfe078a6c5b3afae1d83f3a and c9616a00e089f2f7ced4c3d51b32776420ea328f.

Walkthrough

The changes introduce array API compatibility within the codebase. This includes adding dependencies related to array API and a new test case to verify array operations using array-api-compat and array-api-strict.

Changes

Files Change Summaries
pyproject.toml Added 'array-api-compat' to the dependencies list and 'array-api-strict>=2' to the test list.
source/tests/common/dpmodel/array_api/test_env_mat.py Introduced a test case TestEnvMat for the compute_smooth_weight function using array API strict

Assessment against linked issues

Objective Addressed Explanation
Add array API-compatible methods (#3430) ✅
Ensure code uses array API compatibility packages (array-api-compat) ✅
Verify functionality through automated tests (#3430) ✅

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codecov[bot] commented 6 days ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 82.73%. Comparing base (949c3b8) to head (c9616a0).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3922 +/- ## ======================================= Coverage 82.73% 82.73% ======================================= Files 519 520 +1 Lines 50539 50549 +10 Branches 3015 3015 ======================================= + Hits 41812 41821 +9 - Misses 7791 7792 +1 Partials 936 936 ```

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