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deepmodeling / reacnetgenerator

an automatic reaction network generator for reactive molecular dynamics simulation
https://docs.deepmodeling.com/projects/reacnetgenerator/
GNU Lesser General Public License v3.0
65 stars 39 forks source link

build(conda): update conda file #2227

Closed njzjz closed 5 months ago

njzjz commented 5 months ago

Summary by CodeRabbit

coderabbitai[bot] commented 5 months ago
Walkthrough ## Walkthrough The recent modifications to the package configuration involve refining build and host requirements, specifically upgrading to newer tool versions and optimizing dependency management. Changes include specifying newer versions of build tools like `cmake` and replacing certain dependencies with more appropriate alternatives for better performance and compatibility. ## Changes | File Path | Change Summary | |----------------------------|-----------------------------------------------------------| | `conda/recipe/meta.yaml` | - Updated build tools to `cmake >=3.26` and `make`. | | | - Switched `setuptools >=61` to `scikit-build-core >=0.9.0` in host requirements. | | | - Simplified `python` requirement in run requirements. | | | - Substituted `matplotlib` with `matplotlib-base`. |
Recent Review Details **Configuration used: CodeRabbit UI** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between c2f435aa940b034181e7b0b7635a900711491ed6 and 448f32bec8994d229370128ab28fe5d1f1386f57.
Files selected for processing (1) * conda/recipe/meta.yaml (1 hunks)
Additional comments not posted (3)
conda/recipe/meta.yaml (3)
`21-22`: The addition of `cmake >=3.26` and conditional `make` for Unix environments are appropriate for ensuring the build process is robust across different platforms. --- `29-29`: Transitioning to `scikit-build-core >=0.9.0` aligns well with the use of `cmake`, facilitating better integration between Python and C/C++ components. --- `32-32`: Simplifying the Python version requirement increases compatibility but ensure testing across the versions you intend to support. Replacing `matplotlib` with `matplotlib-base` is a good practice to reduce unnecessary dependencies in non-GUI environments. Also applies to: 38-38
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codecov[bot] commented 5 months ago

Codecov Report

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

Project coverage is 95.23%. Comparing base (c2f435a) to head (448f32b).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #2227 +/- ## ======================================= Coverage 95.23% 95.23% ======================================= Files 18 18 Lines 1448 1448 ======================================= Hits 1379 1379 Misses 69 69 ```

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

codspeed-hq[bot] commented 5 months ago

CodSpeed Performance Report

Merging #2227 will not alter performance

Comparing njzjz:update-conda-file (448f32b) with master (c2f435a)

Summary

✅ 8 untouched benchmarks