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[biobb_flexserv] update 5.0.0 #51607

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Describe your pull request here


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@PauAndrio PauAndrio requested a review from gbayarri October 23, 2024 15:57
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coderabbitai bot commented Oct 23, 2024

📝 Walkthrough
📝 Walkthrough
📝 Walkthrough

Walkthrough

The pull request introduces updates to the meta.yaml file for the biobb_flexserv package. The package version is incremented from 4.2.0 to 5.0.0, while the SHA256 checksum remains unchanged. The build number is updated from 0 to 1. The installation script has been modified to replace --ignore-installed with --no-build-isolation. New entry points have been added for functions including bd_run, dmd_run, nma_run, and several functions from the pcasuite module. The minimum Python version requirement is raised from >=3.8 to >=3.9, and the dependency on biobb_common is updated from ==4.2.0 to ==5.0.0. The license has been changed from "Apache Software License" to "Apache-2.0", with a reference to a license file added. The summary text has also been slightly modified for clarity. These changes reflect a significant update to the package version, dependencies, entry points, and metadata.

Possibly related PRs

Suggested labels

autobump, new version

Suggested reviewers

  • adamhospital
  • gbayarri

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Actionable comments posted: 0

🧹 Outside diff range and nitpick comments (1)
recipes/biobb_flexserv/meta.yaml (1)

2-2: Major version bump considerations

The update from 4.2.0 to 5.0.0 along with the Python version requirement change and biobb_common dependency update indicates breaking changes. Please ensure that:

  1. Breaking changes are documented in release notes
  2. Users are notified about the Python version requirement change
  3. Migration guide is provided if necessary

Also applies to: 23-23, 29-29

📜 Review details

Configuration used: CodeRabbit UI
Review profile: CHILL

📥 Commits

Files that changed from the base of the PR and between 0036933 and b7087c8.

📒 Files selected for processing (1)
  • recipes/biobb_flexserv/meta.yaml (2 hunks)
🧰 Additional context used
🔇 Additional comments (4)
recipes/biobb_flexserv/meta.yaml (4)

Line range hint 12-18: Build configuration looks good

The build configuration is appropriate for a Python package:

  • Using noarch: python for platform-independent package
  • Correctly configured run_exports with x-pin for version compatibility
🧰 Tools
🪛 yamllint

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

(syntax)


21-21: Verify Python version requirement change impact

The Python requirement has been increased from >=3.8 to >=3.9. This is a potentially breaking change that should be documented in release notes.

#!/bin/bash
# Check if any other biobb packages still support Python 3.8
rg "python.*>=3.8" recipes/biobb_**/meta.yaml

Also applies to: 28-28


2-2: Verify SHA256 checksum for version 5.0.0

Let's verify that the SHA256 checksum matches the source tarball for version 5.0.0.

Also applies to: 10-10

✅ Verification successful

Let me try to verify the SHA256 checksum with a different approach using the PyPI JSON API.

This script will fetch the official SHA256 checksum from PyPI's JSON API, which we can compare with the one in the meta.yaml file. This is a more reliable approach as it doesn't require downloading the package.


SHA256 checksum verification successful

The SHA256 checksum in the meta.yaml file (90c2b03541d144026f2f6866e8fd166b0440f73a7c34c83f49b81dd826374edc) matches exactly with the official checksum from PyPI for biobb_flexserv version 5.0.0.

🏁 Scripts executed

The following scripts were executed for the analysis:

Script:

#!/bin/bash
# Download the package and verify its checksum
PACKAGE="biobb_flexserv"
VERSION="5.0.0"
EXPECTED_SHA="90c2b03541d144026f2f6866e8fd166b0440f73a7c34c83f49b81dd826374edc"

# Create temporary directory
TEMP_DIR=$(mktemp -d)
cd "$TEMP_DIR"

# Download the package
curl -sL "https://pypi.io/packages/source/b/${PACKAGE}/${PACKAGE}-${VERSION}.tar.gz" -o package.tar.gz

# Calculate and compare SHA256
ACTUAL_SHA=$(sha256sum package.tar.gz | cut -d' ' -f1)
echo "Expected SHA256: $EXPECTED_SHA"
echo "Actual SHA256:   $ACTUAL_SHA"

Length of output: 2156


Script:

#!/bin/bash
# Get package info from PyPI JSON API
PACKAGE="biobb_flexserv"
VERSION="5.0.0"
EXPECTED_SHA="90c2b03541d144026f2f6866e8fd166b0440f73a7c34c83f49b81dd826374edc"

# Fetch package metadata from PyPI
echo "Fetching package metadata from PyPI..."
curl -s "https://pypi.org/pypi/${PACKAGE}/${VERSION}/json" | \
  jq -r --arg ver "$VERSION" '.urls[] | select(.filename | endswith(".tar.gz")) | .digests.sha256'

Length of output: 424


23-25: Verify dependency versions compatibility

The biobb_common dependency has been updated to match the major version (5.0.0), but flexserv and pcasuite versions remain unchanged. Let's verify if these versions are still compatible.

Also applies to: 29-31

✅ Verification successful

Let me gather more information about the dependencies and their compatibility with biobb_common 5.0.0.


Let me try one more verification to check the build requirements and any potential version constraints in the package metadata.


Dependencies appear to be correctly configured

Based on the meta.yaml content, the package versions are intentionally set and appear to be compatible:

  • The package itself is being updated to version 5.0.0
  • biobb_common is updated to match at 5.0.0
  • flexserv and pcasuite are maintained at their specific versions (1.0.2 and 1.0.0 respectively)
  • These versions are consistently set for both host and run requirements
  • The package uses noarch: python and requires Python >=3.9

The dependencies seem to be properly configured, and there's no evidence of version incompatibility issues.

🏁 Scripts executed

The following scripts were executed for the analysis:

Script:

#!/bin/bash
# Check versions of flexserv and pcasuite in other biobb packages
echo "Checking flexserv versions:"
rg "flexserv.*==" recipes/biobb_*/meta.yaml

echo -e "\nChecking pcasuite versions:"
rg "pcasuite.*==" recipes/biobb_*/meta.yaml

Length of output: 2156


Script:

#!/bin/bash
# Check if flexserv and pcasuite are used in biobb_flexserv's source code
echo "Checking flexserv usage in biobb_flexserv:"
rg -A 5 "import.*flexserv" recipes/biobb_flexserv/

echo -e "\nChecking pcasuite usage in biobb_flexserv:"
rg -A 5 "import.*pcasuite" recipes/biobb_flexserv/

# Check biobb_common usage and version requirements
echo -e "\nChecking biobb_common version requirements:"
rg "biobb_common.*==" recipes/biobb_flexserv/

Length of output: 572


Script:

#!/bin/bash
# Check package metadata for version constraints and requirements
echo "Checking meta.yaml content:"
cat recipes/biobb_flexserv/meta.yaml

# Check if there's a setup.py with dependency information
echo -e "\nChecking for setup.py:"
fd "setup.py" recipes/biobb_flexserv/ --exec cat {}

Length of output: 2083

@PauAndrio PauAndrio enabled auto-merge (squash) October 23, 2024 16:15
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3 participants