Add function description: apply_type_map #646

dulinhan · 2024-04-25T18:13:19Z

Add function description on system.py/check_type_map

coderabbitai · 2024-04-25T18:13:30Z

Walkthrough

The recent updates across various files primarily focus on enhancing version control, workflow automation, and integration of new functionalities in Python packages. Key changes include the introduction of metadata tracking for Git, updates to GitHub Actions workflows for improved dependency management and Python setup, and enhancements in Python code for better compatibility and testing with the pymatgen library.

Changes

Files	Change Summary
`.git_archival.txt`, `.gitattributes`	Introduced metadata tracking for Git commits and applied `export-subst` attribute to `.git_archival.txt`.
`.github/workflows/test.yml`, `.github/workflows/test_import.yml`	Updated GitHub Actions to use newer versions for code checkout and Python setup. Modified dependency installation processes, including a new package and a script run from a URL.
`.pre-commit-config.yaml`	Updated versions of pre-commit hooks to enhance code quality checks.
`dpdata/.../pymatgen.py`, `dpdata/pymatgen/structure.py`, `tests/test_from_pymatgen.py`, `tests/test_to_pymatgen.py`	Enhanced integration with `pymatgen` library, including new methods and tests for converting structures between formats.
`dpdata/system.py`, `pyproject.toml`	Added documentation and updated dependency versions to support newer functionalities.

Recent Review Details

Configuration used: CodeRabbit UI
Review profile: CHILL

Commits

Files that changed from the base of the PR and between 658a511 and 1eb3a99.

Files selected for processing (11)

.git_archival.txt (1 hunks)
.gitattributes (1 hunks)
.github/workflows/test.yml (1 hunks)
.github/workflows/test_import.yml (1 hunks)
.pre-commit-config.yaml (2 hunks)
dpdata/plugins/pymatgen.py (1 hunks)
dpdata/pymatgen/structure.py (1 hunks)
dpdata/system.py (1 hunks)
pyproject.toml (1 hunks)
tests/test_from_pymatgen.py (1 hunks)
tests/test_to_pymatgen.py (2 hunks)

Additional Context Used

LanguageTool (10)

.git_archival.txt (10)

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Additional comments not posted (15)

.gitattributes (1)

1-1: The configuration for .git_archival.txt using export-subst is correctly implemented.

.git_archival.txt (1)

1-4: The Git placeholders in .git_archival.txt are correctly used for export substitutions.

.github/workflows/test_import.yml (2)

11-12: Updated GitHub actions to newer versions, which is a good practice for maintaining compatibility and security.

16-17: The command python -m uv pip install --system . seems incorrect. Please verify if uv is intended to be used here or if it's a typo.

dpdata/pymatgen/structure.py (1)

9-24: The function from_system_data correctly and efficiently converts a pymatgen structure to a dictionary format. Good use of Pythonic practices and numpy for data handling.

tests/test_to_pymatgen.py (2)

8-8: Updated import statement to correctly import Structure from pymatgen.core.

22-22: Correct use of named arguments in the to method enhances readability and ensures the correct parameters are used.

tests/test_from_pymatgen.py (2)

8-8: Correct import statement for Structure from pymatgen.core.

18-22: Proper initialization of dpdata.System instances from a pymatgen structure and a file in the test setup method.

.pre-commit-config.yaml (2)

5-5: Updated version of pre-commit/pre-commit-hooks to v4.6.0, which likely includes improvements and bug fixes.

22-22: Updated version of astral-sh/ruff-pre-commit to v0.4.1, enhancing the linting capabilities.

.github/workflows/test.yml (2)

15-18: Updated GitHub actions to newer versions, ensuring up-to-date features and security improvements.

21-23: Please verify the usage of uv in the installation command. If it is an intended tool or alias, ensure it is documented or known among the team.

pyproject.toml (1)

2-2: Updated setuptools_scm[toml] version from 6.2 to 7. Ensure compatibility with other project dependencies.

dpdata/plugins/pymatgen.py (1)

10-25: Added method from_system to convert pymatgen.core.Structure to a dictionary. Documentation is clear and concise.

Ensure the dpdata.pymatgen.structure.from_system_data(structure) function is correctly implemented and efficient.

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Actionable comments posted: 0

Out of diff range and nitpick comments (1)

dpdata/system.py (1)

520-528: The new docstring for apply_type_map enhances the understanding of its functionality. It is well-written and clear. However, consider adding more detail about what the type_map parameter expects (e.g., format, typical values) to aid users further.

codecov · 2024-04-25T18:28:12Z

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 83.67%. Comparing base (95241b3) to head (1eb3a99).

Additional details and impacted files

@@           Coverage Diff           @@
##            devel     #646   +/-   ##
=======================================
  Coverage   83.67%   83.67%           
=======================================
  Files          80       80           
  Lines        7006     7006           
=======================================
  Hits         5862     5862           
  Misses       1144     1144

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

Add function description on

1eb3a99

dulinhan changed the base branch from master to devel April 25, 2024 18:14

coderabbitai bot reviewed Apr 25, 2024

View reviewed changes

robinzyb merged commit f69f6d4 into deepmodeling:devel Apr 25, 2024
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Add function description: apply_type_map #646

Add function description: apply_type_map #646

dulinhan commented Apr 25, 2024

coderabbitai bot commented Apr 25, 2024 •

edited

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Add function description: apply_type_map #646

Add function description: apply_type_map #646

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dulinhan commented Apr 25, 2024

coderabbitai bot commented Apr 25, 2024 • edited Loading

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codecov bot commented Apr 25, 2024

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