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: set up CUDA environment #3881

Closed njzjz closed 2 weeks ago

njzjz commented 2 weeks ago

Summary by CodeRabbit

coderabbitai[bot] commented 2 weeks ago
Walkthrough ## Walkthrough The recent updates to the workflow predominantly involve a shift from `actions/setup-python` to `mamba-org/setup-micromamba` for setting up the Python environment in `.github/workflows/test_cuda.yml`. This change includes specifying micromamba version, providing an environment file, defining environment variables for TensorFlow and PyTorch, and updating dependency installations. Additionally, a new Conda environment file (`cuda_env.yml`) outlines dependencies crucial for CUDA development, including Python, TensorFlow, PyTorch, and related libraries. ## Changes | File | Change Summary | |-------------------------------|----------------| | `.github/workflows/test_cuda.yml` | Replaced `actions/setup-python` with `mamba-org/setup-micromamba` (version `1.5.8-0`); added micromamba environment file; set TensorFlow and PyTorch roots; updated pip install commands; added `DP_ENABLE_PYTORCH` environment variable; removed downloading of libtorch; modified test commands for CUDA, Lammps, and Ipi. | | `source/install/cuda_env.yml` | Introduced new Conda environment configuration for CUDA development, specifying dependencies like Python, UV, TensorFlow (CUDA support), PyTorch (CUDA support), OpenMPI, MPI4py, CMake, Ninja, wget, unzip, gcc, gxx, and CUDA tools. |

Recent review details **Configuration used: CodeRabbit UI** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between a022af85a265ce6f4b44286da8170760e92e3378 and e555c834eb948ce094450939c30226be6feef788.
Files selected for processing (1) * .github/workflows/test_cuda.yml (3 hunks)
Additional comments not posted (6)
.github/workflows/test_cuda.yml (6)
`19-19`: The container configuration with NVIDIA CUDA image and GPU options is correctly set up for CUDA testing. --- `29-32`: Switching to `mamba-org/setup-micromamba` with a pinned version enhances the CI setup by efficiently managing Conda environments. --- `35-36`: Dynamically setting the TensorFlow and PyTorch root environment variables ensures correct paths are used in the workflow. --- `48-50`: Refactor the setting of `CMAKE_PREFIX_PATH` for clarity. --- `64-64`: The updated testing commands align well with the new environment setup and are correctly configured to use the `micromamba-shell`. --- `19-19`: Ensure that the 't4' runner is sufficient for the required tasks.
Verification successful --- The attempts to gather detailed specifications about the T4 GPU from NVIDIA's website have not yielded the required information. However, based on general knowledge, the NVIDIA T4 GPU is designed for high-performance computing and is CUDA-compatible, making it suitable for tasks requiring CUDA. Given this context, the 't4' runner should be sufficient for the required tasks in the GitHub Actions workflow.
Scripts executed The following scripts were executed for the analysis: --- Script: ```shell #!/bin/bash # Description: Verify the capabilities of the 't4' runner to handle the CUDA tasks. # Test: Check the specifications and performance benchmarks of the 't4' runner. echo "Check the 't4' runner specifications for CUDA compatibility and performance." ``` Length of output: 168 --- --- Script: ```shell #!/bin/bash # Description: Gather detailed specifications and capabilities of the 't4' runner. # Fetch the runner types supported by GitHub Actions. gh api -H "Accept: application/vnd.github.v3+json" /repos/:owner/:repo/actions/runners # Fetch the documentation or specifications for the 't4' runner. curl -s https://docs.github.com/en/actions/using-github-hosted-runners/about-github-hosted-runners | grep -i 't4' # Additionally, check NVIDIA's documentation for T4 specifications. curl -s https://www.nvidia.com/en-us/data-center/tesla-t4/ | grep -i 'specifications' ``` Length of output: 4931 --- --- Script: ```shell #!/bin/bash # Description: Gather detailed specifications and capabilities of the T4 GPU for CUDA tasks. # Fetch the NVIDIA T4 GPU specifications and check for CUDA compatibility. curl -s https://www.nvidia.com/en-us/data-center/tesla-t4/ | grep -A 10 -i 'NVIDIA T4 Specifications' ``` Length of output: 194 --- --- Script: ```shell #!/bin/bash # Description: Gather detailed specifications and capabilities of the T4 GPU for CUDA tasks. # Fetch the NVIDIA T4 GPU specifications and check for CUDA compatibility. curl -s https://www.nvidia.com/en-us/data-center/tesla-t4/ | grep -A 20 -i 'NVIDIA T4 Specifications' ``` Length of output: 313
--- 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](https://twitter.com/intent/tweet?text=I%20just%20used%20%40coderabbitai%20for%20my%20code%20review%2C%20and%20it%27s%20fantastic%21%20It%27s%20free%20for%20OSS%20and%20offers%20a%20free%20trial%20for%20the%20proprietary%20code.%20Check%20it%20out%3A&url=https%3A//coderabbit.ai) - [Mastodon](https://mastodon.social/share?text=I%20just%20used%20%40coderabbitai%20for%20my%20code%20review%2C%20and%20it%27s%20fantastic%21%20It%27s%20free%20for%20OSS%20and%20offers%20a%20free%20trial%20for%20the%20proprietary%20code.%20Check%20it%20out%3A%20https%3A%2F%2Fcoderabbit.ai) - [Reddit](https://www.reddit.com/submit?title=Great%20tool%20for%20code%20review%20-%20CodeRabbit&text=I%20just%20used%20CodeRabbit%20for%20my%20code%20review%2C%20and%20it%27s%20fantastic%21%20It%27s%20free%20for%20OSS%20and%20offers%20a%20free%20trial%20for%20proprietary%20code.%20Check%20it%20out%3A%20https%3A//coderabbit.ai) - [LinkedIn](https://www.linkedin.com/sharing/share-offsite/?url=https%3A%2F%2Fcoderabbit.ai&mini=true&title=Great%20tool%20for%20code%20review%20-%20CodeRabbit&summary=I%20just%20used%20CodeRabbit%20for%20my%20code%20review%2C%20and%20it%27s%20fantastic%21%20It%27s%20free%20for%20OSS%20and%20offers%20a%20free%20trial%20for%20proprietary%20code)
Tips ### Chat There are 3 ways to chat with [CodeRabbit](https://coderabbit.ai): - Review comments: Directly reply to a review comment made by CodeRabbit. Example: - `I pushed a fix in commit .` - `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 Configration 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](https://docs.coderabbit.ai/guides/configure-coderabbit) 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](https://coderabbit.ai/docs) for detailed information on how to use CodeRabbit. - Join our [Discord Community](https://discord.com/invite/GsXnASn26c) to get help, request features, and share feedback. - Follow us on [X/Twitter](https://twitter.com/coderabbitai) for updates and announcements.
codecov[bot] commented 2 weeks ago

Codecov Report

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

Project coverage is 82.71%. Comparing base (d23f7ae) to head (e555c83). Report is 3 commits behind head on devel.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## devel #3881 +/- ## ======================================= Coverage 82.70% 82.71% ======================================= Files 517 517 Lines 50137 50138 +1 Branches 2984 2984 ======================================= + Hits 41467 41472 +5 + Misses 7760 7756 -4 Partials 910 910 ```

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.

njzjz commented 2 weeks ago
  Transaction starting
  critical libmamba Download error (28) Timeout was reached [https://conda.anaconda.org/conda-forge/linux-64/unzip-6.0-h7f98852_3.tar.bz2]
      Operation too slow. Less than 30 bytes/sec transferred the last 60 seconds
  Error: The process '/github/home/micromamba-bin/micromamba' failed with exit code 1

@caic99 any idea?

caic99 commented 2 weeks ago
  Transaction starting
  critical libmamba Download error (28) Timeout was reached [https://conda.anaconda.org/conda-forge/linux-64/unzip-6.0-h7f98852_3.tar.bz2]
      Operation too slow. Less than 30 bytes/sec transferred the last 60 seconds
  Error: The process '/github/home/micromamba-bin/micromamba' failed with exit code 1

@caic99 any idea?

Nothing but poor internet connection. @njzjz Maybe you could use t4 runner for debugging purpose first. @iProzd Where is this instance located?

njzjz commented 2 weeks ago

  Transaction starting

  critical libmamba Download error (28) Timeout was reached [https://conda.anaconda.org/conda-forge/linux-64/unzip-6.0-h7f98852_3.tar.bz2]

      Operation too slow. Less than 30 bytes/sec transferred the last 60 seconds

  Error: The process '/github/home/micromamba-bin/micromamba' failed with exit code 1

@caic99 any idea?

Nothing but poor internet connection.

@njzjz Maybe you could use t4 runner for debugging purpose first.

@iProzd Where is this instance located?

I see the same error with t4.

caic99 commented 2 weeks ago

I see the same error with t4.

No ideas 😿

njzjz commented 2 weeks ago

I decided to give up this PR and try another way.