search

materialsvirtuallab / matgl

Graph deep learning library for materials
BSD 3-Clause "New" or "Revised" License
232 stars 57 forks source link

Included more united tests to improve code coverage #253

Closed kenko911 closed 2 months ago

kenko911 commented 2 months ago

Summary

Included more united tests to improve code coverage

Checklist

Tip: Install pre-commit hooks to auto-check types and linting before every commit:

pip install -U pre-commit
pre-commit install
coderabbitai[bot] commented 2 months ago

Walkthrough

This update primarily involves modifications to the matgl library and associated tests. Key changes include the simplification of the collate_fn_pes function by removing a condition related to magnetic moments, and the introduction of a new test fixture for MoS2 in molecular dynamics simulations. Additionally, enhancements were made to data loader tests and the generation of Clebsch-Gordan coefficients in the SO3 utilities.

Changes

File Path Change Summary
.../graph/data.py Removed conditional return in collate_fn_pes for include_magmom.
tests/conftest.py Added MoS2() fixture.
tests/ext/test_ase.py Replaced MoS with MoS2 in test_molecular_dynamics.
tests/graph/test_data.py Added test_mgl_dataloader_without_collate_fn.
tests/utils/test_so3.py Added test case for generating Clebsch-Gordan coefficients without parity invariance.
Recent Review Details **Configuration used: .coderabbit.yaml** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between 2e8439852bbc0285a8393855335a3805ef85b387 and 276054c7dca6cb1922773d534f40439dd0eb5ea1.
Files selected for processing (5) * src/matgl/graph/data.py (1 hunks) * tests/conftest.py (1 hunks) * tests/ext/test_ase.py (1 hunks) * tests/graph/test_data.py (1 hunks) * tests/utils/test_so3.py (1 hunks)
Files skipped from review due to trivial changes (1) * tests/conftest.py
Additional comments not posted (2)
tests/ext/test_ase.py (1)
`118-128`: Changes to use `MoS2` in `test_molecular_dynamics` are aligned with PR objectives.
Verification successful --- The verification process has confirmed that the function `test_molecular_dynamics` uses the `MoS2` fixture as intended. The search results show that this function is defined in `tests/ext/test_ase.py` and correctly uses `MoS2` as a parameter, aligning with the changes described in the PR. **Changes to use `MoS2` in `test_molecular_dynamics` are aligned with PR objectives.** - Verified in `tests/ext/test_ase.py`.
Scripts Executed The following scripts were executed for the analysis: --- Script: ```shell #!/bin/bash # Description: Verify all function calls to `test_molecular_dynamics` use `MoS2`. # Test: Search for the function usage. Expect: Only occurrences of `MoS2`. rg --type python $'test_molecular_dynamics' ``` Length of output: 73 --- --- Script: ```shell #!/bin/bash # Description: Verify all function calls to `test_molecular_dynamics` use `MoS2`. # Test: Search for the function usage. Expect: Only occurrences of `MoS2`. rg --glob '*.py' 'test_molecular_dynamics' ``` Length of output: 99
tests/graph/test_data.py (1)
`485-622`: Addition of `test_mgl_dataloader_without_collate_fn` enhances testing capabilities as intended. Ensure comprehensive test coverage for `MGLDataLoader` functionality.
Verification successful --- The search results from the `rg` command indicate that `MGLDataLoader` is extensively used in multiple test files (`tests/utils/test_training.py` and `tests/graph/test_data.py`). This suggests a broad coverage of the `MGLDataLoader` functionality across different scenarios within the test suite. The presence of multiple calls to `MGLDataLoader` in these files likely covers various configurations and use cases, which is essential for thorough testing of this component. Given this information, it appears that the test coverage for `MGLDataLoader` is comprehensive, addressing the initial concern raised in the review comment. --- **Comprehensive test coverage for `MGLDataLoader` confirmed.** - The usage of `MGLDataLoader` is well-represented in the test suite, particularly in `tests/utils/test_training.py` and `tests/graph/test_data.py`, which suggests thorough testing of its functionalities.
Scripts Executed The following scripts were executed for the analysis: --- Script: ```shell #!/bin/bash # Description: Verify comprehensive test coverage for `MGLDataLoader`. # Test: Search for tests related to `MGLDataLoader`. Expect: Coverage of all functionalities. rg --type python $'MGLDataLoader' ``` Length of output: 63 --- --- Script: ```shell #!/bin/bash # Description: Verify comprehensive test coverage for `MGLDataLoader`. # Test: Search for tests related to `MGLDataLoader`. Expect: Coverage of all functionalities. rg --type py 'MGLDataLoader' ``` Length of output: 2278
--- 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.` 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 a review. This is useful when automatic reviews are disabled for the repository. - `@coderabbitai resolve` resolve all the CodeRabbit review comments. - `@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.