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Update ms2rescore to 3.1.4 #49446

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wants to merge 17 commits into from
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Update ms2rescore to 3.1.4 #49446

wants to merge 17 commits into from

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@BiocondaBot BiocondaBot commented Jul 21, 2024

Update ms2rescore: 3.0.33.1.4

install with bioconda Conda

Info Link or Description
Recipe recipes/ms2rescore (click to view/edit other files)
Summary MS²Rescore: Sensitive PSM rescoring with predicted MS² peak intensities and retention times.
Home https://compomics.github.io/projects/ms2rescore/
Releases https://pypi.org/pypi/ms2rescore/json
Recipe Maintainer(s) @compomics

This pull request was automatically generated (see docs).

@BiocondaBot BiocondaBot added autobump Automatic Version Update new version labels Jul 21, 2024
@BiocondaBot BiocondaBot changed the title Update ms2rescore to 3.1.0 Update ms2rescore to 3.1.1 Aug 14, 2024
@BiocondaBot BiocondaBot changed the title Update ms2rescore to 3.1.1 Update ms2rescore to 3.1.2 Sep 18, 2024
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coderabbitai bot commented Oct 1, 2024

📝 Walkthrough
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Walkthrough

The ms2rescore package's meta.yaml file has been updated to version 3.1.3.post1, reflecting changes such as a new source URL and an updated SHA256 checksum. A new entry point for tims2rescore has been added. The dependency requirements have been modified, including updates to pyteomics, psm-utils, sqlalchemy, and xgboost, along with the introduction of a new dependency, im2deep. The installation script now includes the --no-cache-dir option, and the test commands section has a commented-out line indicating potential changes in testing focus.

Changes

File Change Summary
recipes/ms2rescore/meta.yaml Updated version to 3.1.3.post1, modified source URL and SHA256 checksum, added entry point for tims2rescore, updated dependencies (pyteomics, psm-utils, sqlalchemy, xgboost), replaced seaborn with seaborn-base, added im2deep, and included --no-cache-dir in installation script.

Possibly related PRs

  • Update pyteomics to 4.7.4 #51071: This PR updates the pyteomics package, which is directly related to the main PR's changes that involve updating the version constraint for pyteomics from >=4.1.0,<=4.6.3 to >=4.7.2.
  • Update psm-utils to 1.1.1 #51072: This PR updates the psm-utils package, which is relevant as the main PR also updates the version constraint for psm-utils from >=0.4 to >=0.9.

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@BiocondaBot BiocondaBot changed the title Update ms2rescore to 3.1.2 Update ms2rescore to 3.1.3 Oct 1, 2024
@BiocondaBot BiocondaBot changed the title Update ms2rescore to 3.1.3 Update ms2rescore to 3.1.3.post1 Oct 2, 2024
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Actionable comments posted: 0

🧹 Outside diff range and nitpick comments (2)
recipes/ms2rescore/meta.yaml (2)

21-22: LGTM: Build section updates look good.

The new entry point for 'tims2rescore' has been added, which is consistent with the addition of a new main function. The installation script has been modified to include the '--no-cache-dir' option.

Consider adding a comment to explain why the '--no-cache-dir' option is necessary. This can help future maintainers understand the reasoning behind this change.


34-34: Dependency updates look good, but consider upper bound for pyteomics.

The version constraints for pyteomics and psm-utils have been updated to require newer versions, which is good for incorporating bug fixes and new features.

Consider adding an upper bound to the pyteomics dependency to prevent potential compatibility issues with future major versions. For example:

    - pyteomics >=4.7.2,<5

Also applies to: 45-45

📜 Review details

Configuration used: CodeRabbit UI
Review profile: CHILL

📥 Commits

Files that changed from the base of the PR and between 445a0a4 and 7dfcc93.

📒 Files selected for processing (1)
  • recipes/ms2rescore/meta.yaml (4 hunks)
🔇 Additional comments (6)
recipes/ms2rescore/meta.yaml (6)

2-2: LGTM: Version update is correct.

The package version has been updated to 3.1.3.post1, which is consistent with the PR objectives and follows PEP 440 versioning standards.


55-55: LGTM: Replacement of seaborn with seaborn-base is beneficial.

The change from seaborn to seaborn-base is a good optimization. seaborn-base is a lighter version that excludes sample datasets and example scripts, which aren't necessary for ms2rescore's functionality. This change can reduce the package size and installation time.


51-51: LGTM: Version constraint reordering for sqlalchemy and xgboost.

The version constraints for sqlalchemy and xgboost have been reordered but remain functionally equivalent to the previous constraints. This change maintains consistency in the formatting of version constraints throughout the file.

Also applies to: 56-56


63-63: Clarification needed: Commented out test command.

The test command for ms2rescore-gui has been commented out. While there may be a valid reason for this change, it could potentially lead to reduced test coverage.

Could you please clarify why this test command was commented out? Is the GUI functionality still available and tested through other means?


10-10: LGTM: Source URL and checksum updated.

The source URL has been correctly updated to reflect the new version, and the SHA256 checksum has been changed accordingly.

To ensure the integrity of the package, please verify the SHA256 checksum:


43-43: New dependency im2deep added.

The addition of im2deep >=0.1.3 as a new dependency is noted.

To better understand the purpose of this new dependency, please run the following command to check its description:

Could you provide more information about why this dependency was added and what functionality it provides to ms2rescore?

@BiocondaBot BiocondaBot changed the title Update ms2rescore to 3.1.3.post1 Update ms2rescore to 3.1.4 Dec 4, 2024
@RalfG RalfG mentioned this pull request Jan 21, 2025
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RalfG commented Jan 21, 2025

Can be closed in favor of #53367.

@martin-g martin-g closed this Jan 21, 2025
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