[biobb_chemistry] update 5.0.0

[PauAndrio]

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[coderabbitai]

📝 Walkthrough

Walkthrough

The pull request introduces updates to the meta.yaml file of the biobb_chemistry package. The package version has been incremented from 4.2.1 to 5.0.0, necessitating an update to the SHA256 checksum for the source tarball. The Python version requirement has been raised from >=3.8 to >=3.9. Additionally, the dependencies have been modified: biobb_common is updated from ==4.2.0 to ==5.0.0, ambertools from >=22.0 to >=22.5, and acpype from ==2022.7.21 to >=2023.10.27. These changes are reflected in both the host and run sections of the requirements. The test section remains unchanged, and the about section, which contains metadata about the package, has not been altered.

Possibly related PRs

• [biobb_common] update 5.0.0 #51335: This PR updates the biobb_common package to version 5.0.0, which is directly related to the main PR as it updates the dependency on biobb_common in the biobb_chemistry package to the same version.
• [biobb_amber] update 5.0.0 #51430: This PR updates the biobb_amber package to version 5.0.0, which also updates the dependency on biobb_common to 5.0.0, similar to the changes made in the main PR.
• [biobb_analysis] update 5.0.0 #51431: This PR updates the biobb_analysis package to version 5.0.0, which includes an update to the biobb_common dependency to 5.0.0, aligning with the changes in the main PR.

Suggested labels

please review & merge, new version

Suggested reviewers

• adamhospital
• gbayarri

---

📜 Recent review details

Configuration used: CodeRabbit UI
Review profile: CHILL

📥 Commits

Files that changed from the base of the PR and between 7546bac and 5ba9091.

📒 Files selected for processing (1)

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

🧰 Additional context used

🔇 Additional comments (5)

recipes/biobb_chemistry/meta.yaml (5)

10-10: SHA256 checksum updated.

The SHA256 checksum has been updated, which is expected due to the new version of the package. This change helps ensure the integrity of the downloaded package.

To verify the correctness of the new checksum, please run the following command:

#!/bin/bash
# Verify the SHA256 checksum
curl -sL https://pypi.io/packages/source/b/biobb_chemistry/biobb_chemistry-5.0.0.tar.gz | sha256sum

Compare the output with the checksum in the meta.yaml file to ensure they match.

---

21-21: Python version requirement increased to >=3.9.

The minimum required Python version has been increased from 3.8 to 3.9. This change might affect users who are still using Python 3.8.

Please provide justification for this change. Are there any new features or dependencies that require Python 3.9+? Consider running the following command to check for any mentions of Python version requirements in the package's documentation or changelog:

#!/bin/bash
# Search for mentions of Python version requirements
rg -i "python 3.9|python version|requires python" --type md

Also applies to: 28-28

---

23-23: biobb_common dependency updated to 5.0.0.

The biobb_common dependency has been updated from 4.2.0 to 5.0.0, which aligns with the major version bump of biobb_chemistry itself.

Please ensure that biobb_chemistry 5.0.0 is fully compatible with biobb_common 5.0.0. Consider running the following command to check for any mentions of biobb_common version requirements or compatibility notes:

#!/bin/bash
# Search for mentions of biobb_common version requirements or compatibility
rg -i "biobb_common.*5.0.0|compatibility.*biobb_common" --type md

Also applies to: 29-29

---

25-26: Dependencies updated: ambertools and acpype.

The following dependency changes have been made:

1. ambertools: from >=22.0 to >=22.5
2. acpype: from ==2022.7.21 to >=2023.10.27

These updates suggest changes to the minimum required versions of these tools. Note that acpype has changed from a fixed version to a minimum version requirement.

Please ensure that biobb_chemistry 5.0.0 is compatible with these new dependency versions. Consider the following:

1. Test the package with the minimum versions specified (ambertools 22.5 and acpype 2023.10.27).
2. If possible, test with the latest versions of these dependencies to ensure forward compatibility.
3. Update the package documentation to reflect these new requirements.

Run the following command to check for any mentions of these dependencies in the package's documentation or changelog:

#!/bin/bash
# Search for mentions of ambertools and acpype version requirements or compatibility
rg -i "ambertools.*22.5|acpype.*2023.10.27|compatibility.*(ambertools|acpype)" --type md

Also applies to: 31-32

---

2-2: Version bump to 5.0.0 approved.

The package version has been updated from 4.2.1 to 5.0.0, which is a major version bump. This aligns with the PR title and suggests significant changes or potentially breaking updates.

Please ensure that all breaking changes are documented and that users are informed about any necessary migration steps. Consider running the following command to check for any mentions of breaking changes or deprecations in the package's documentation or changelog:

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