[biobb_gromacs] update 5.0.0

[PauAndrio]

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[coderabbitai]

📝 Walkthrough

Walkthrough

The pull request introduces updates to the meta.yaml file for the biobb_gromacs package. The primary change is the version increment from 4.2.0 to 5.0.0. This necessitated a modification of the SHA256 checksum for the source tarball to ensure integrity verification for the new version. Additionally, the Python version requirement was updated from >=3.8 to >=3.9, reflecting a need for compatibility with newer Python releases. The dependency on biobb_common was also updated from ==4.2.0 to ==5.0.0 in both the host and run sections, while the gromacs dependency remains unchanged at ==2022.2. These changes ensure that biobb_gromacs and its dependencies are aligned with the latest versioning and compatibility requirements.

Possibly related PRs

• [biobb_common] update 5.0.0 #51335: Updates the biobb_common package to version 5.0.0, a direct dependency of biobb_gromacs.
• [biobb_analysis] update 5.0.0 #51431: Updates the biobb_analysis package to version 5.0.0, which also depends on biobb_common.
• [biobb_chemistry] update 5.0.0 #51435: Updates the biobb_chemistry package to version 5.0.0, including an update to the biobb_common dependency.
• [biobb_cmip] update 5.0.0 #51453: Updates the biobb_cmip package to version 5.0.0, which updates its dependency on biobb_common.
• [biobb_cp2k] update 5.0.0 #51528: Updates the biobb_cp2k package to version 5.0.0, including an update to the biobb_common dependency.
• [biobb_flexdyn] update 5.0.0 #51605: Updates the biobb_flexdyn package to version 5.0.0, which also updates its dependency on biobb_common.
• [biobb_godmd] update 5.0.0 #52194: Updates the biobb_godmd package to version 5.0.0, including an update to the biobb_common dependency.

Suggested labels

autobump, new version

Suggested reviewers

• adamhospital
• gbayarri
• mencian

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[coderabbitai]

Actionable comments posted: 0

🧹 Outside diff range and nitpick comments (1)

recipes/biobb_gromacs/meta.yaml (1)

Line range hint 39-40: Update license information

The license_file field is empty but the package uses Apache License 2.0.

Consider adding the path to the LICENSE file:

  license: Apache Software License
  license_family: APACHE
- license_file: ''
+ license_file: LICENSE

🧰 Tools

🪛 yamllint

[error] 1-1: syntax error: found character '%' that cannot start any token

(syntax)

📜 Review details

Configuration used: CodeRabbit UI
Review profile: CHILL

📥 Commits

Reviewing files that changed from the base of the PR and between 4c6e870 and 7bfac9e.

📒 Files selected for processing (1)

• recipes/biobb_gromacs/meta.yaml (2 hunks)

🔇 Additional comments (4)

recipes/biobb_gromacs/meta.yaml (4)

2-2: Verify major version bump implications

The update from 4.2.0 to 5.0.0 is a major version change. This suggests potential breaking changes that should be documented.

Please ensure:

1. Breaking changes are documented in release notes
2. Users are notified about migration steps if any

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10-10: SHA256 checksum update looks correct

The new SHA256 checksum has been provided for the updated version.

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Line range hint 16-18: Review run_exports pinning strategy

The current pinning strategy uses max_pin='x' which means it will allow patch and minor version updates but block major version updates. This is appropriate for a package following semantic versioning.

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21-23: Review dependency version constraints

Several important dependency updates to note:

1. Python requirement increased to >=3.9
2. biobb_common pinned to exact version 5.0.0
3. gromacs remains at 2022.2

Please confirm:

1. The Python version constraint aligns with the package's requirements
2. The strict pinning of biobb_common to 5.0.0 is intentional
3. No updates are needed for gromacs 2022.2

Also applies to: 26-27