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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

ci(wheel): build PT OPs #3894

Closed njzjz closed 1 week ago

njzjz commented 1 week ago

Build PT OPs for our wheels (against the CPU version of PT but work with the GPU version). Add PT to the build dependencies if it is not found. Bump MPICH to the latest version. Update documentation to address that PT support for LAMMPS and i-PI is not included.

Summary by CodeRabbit

coderabbitai[bot] commented 1 week ago
Walkthrough ## Walkthrough This update introduces PyTorch support to the backend, dynamically adjusting the build and runtime requirements based on the availability of PyTorch. Key functions now include checks for PyTorch, and new functionalities are added to handle PyTorch-specific requirements and versions. The documentation and configuration files have been updated to reflect these changes, ensuring smooth integration with existing PyTorch and TensorFlow dependencies. ## Changes | File(s) | Change Summary | |-----------------------------------------------|---------------------------------------------------------------------------------------------------------------------------------------------------------------| | `backend/dp_backend.py` | Imported `find_pytorch`, and updated `get_requires_for_build_wheel` and `get_requires_for_build_editable` to include `find_pytorch()`. | | `backend/dynamic_metadata.py` | Imported `get_pt_requirement`, and modified `dynamic_metadata` function to handle PyTorch version. | | `backend/find_pytorch.py` | Updated `find_pytorch` to return PyTorch path and requirements. Added `get_pt_requirement` and `get_pt_version` functions. | | `backend/find_tensorflow.py` | Updated `get_tf_version` to accept an optional path parameter. | | `backend/read_env.py` | Imported `get_pt_version`, updated `get_argument_from_env` and `set_scikit_build_env` for PyTorch version handling. | | `doc/install/easy-install.md` | Removed macOS arm64 note and added warning about TensorFlow backend support with LAMMPS and i-PI when installing from pip. | | `pyproject.toml` | Updated dependency versions, test configurations, and build settings. Included PyTorch in test extras and added PyTorch-related environment variables. | | `source/api_cc/CMakeLists.txt` | Introduced a condition that checks for `BUILD_PY_IF` before linking libraries and setting compile definitions when `ENABLE_PYTORCH` is enabled. |
Recent review details **Configuration used: CodeRabbit UI** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between 4c38fad9e139fa48b72b764ffa2eec9422612ba2 and 896e99588c04715e8a343e9622d40c576f438444.
Files selected for processing (3) * backend/find_pytorch.py (4 hunks) * backend/find_tensorflow.py (1 hunks) * pyproject.toml (2 hunks)
Files skipped from review as they are similar to previous changes (1) * pyproject.toml
Additional context used
Ruff
backend/find_tensorflow.py
105-105: Within an `except` clause, raise exceptions with `raise ... from err` or `raise ... from None` to distinguish them from errors in exception handling (B904)
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codecov[bot] commented 1 week ago

Codecov Report

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

Project coverage is 82.74%. Comparing base (b6f0fa3) to head (896e995).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3894 +/- ## ======================================= Coverage 82.74% 82.74% ======================================= Files 519 519 Lines 50491 50491 Branches 3015 3015 ======================================= Hits 41781 41781 Misses 7773 7773 Partials 937 937 ```

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