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Update NORDic to 2.5.0 #51719

Merged
merged 12 commits into from
Oct 29, 2024
Merged

Update NORDic to 2.5.0 #51719

merged 12 commits into from
Oct 29, 2024

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clreda
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@clreda clreda commented Oct 28, 2024

Update NORDic to 2.5.0


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coderabbitai bot commented Oct 28, 2024

📝 Walkthrough
📝 Walkthrough

Walkthrough

This pull request includes modifications to the Nordic recipes across three files. The LICENSE file has been updated to reflect a new copyright year, changing the notice from "Copyright © 2023 Clémence Réda" to "Copyright © 2023-2024 Clémence Réda," with no other changes made to the content. The meta.yaml file for the Nordic package has seen several updates: the version number has been incremented from "2.4.4" to "2.5.0," and the build number has been adjusted from 1 to 0. The source URL for the package tarball has been changed to a static link that includes the new version number, and the SHA256 checksum has been updated accordingly. Additionally, the dependency requirement for numpy has been refined from >=1.22.4 to >=1.22.4,<2.0.0, while the omnipath dependency has been simplified by removing the version constraint. The build.sh script has also been modified to reflect the updated directory paths for the installation of the NORDic package, changing from version 2.4.4 to 2.5.0, while maintaining the same installation commands.

Possibly related PRs

  • Update scitrack to 2024.10.8 #51229: The changes in the meta.yaml file for the scitrack package include updates to the version and SHA256 checksum, similar to the version update in the meta.yaml file for the Nordic recipes.
  • [biobb_common] update 5.0.0 #51335: The meta.yaml file for biobb_common has been updated to reflect a new version and copyright year, which aligns with the copyright year update in the Nordic recipes' LICENSE file.
  • [biobb_analysis] update 5.0.0 #51431: The meta.yaml file for biobb_analysis includes a version update, which is related to the versioning changes in the Nordic recipes' meta.yaml.
  • [biobb_chemistry] update 5.0.0 #51435: The meta.yaml file for biobb_chemistry has undergone a version update, similar to the version increment in the Nordic recipes' meta.yaml.
  • [biobb_cmip] update 5.0.0 #51453: The meta.yaml file for biobb_cmip reflects a version update, paralleling the version changes in the Nordic recipes' meta.yaml.
  • [biobb_cp2k] update 5.0.0 #51528: The meta.yaml file for biobb_cp2k has been updated for versioning, which is consistent with the version updates in the Nordic recipes' meta.yaml.
  • [biobb_amber] update 5.0.2 #51649: The meta.yaml file for biobb_amber includes a version update, similar to the version changes in the Nordic recipes' meta.yaml.

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Actionable comments posted: 2

📜 Review details

Configuration used: CodeRabbit UI
Review profile: CHILL

📥 Commits

Files that changed from the base of the PR and between 3f0cfa7 and 205a9aa.

📒 Files selected for processing (2)
  • recipes/nordic/LICENSE (2 hunks)
  • recipes/nordic/meta.yaml (4 hunks)
✅ Files skipped from review due to trivial changes (1)
  • recipes/nordic/LICENSE
🔇 Additional comments (3)
recipes/nordic/meta.yaml (3)

3-3: LGTM: Version update follows semantic versioning

The version bump from 2.4.4 to 2.5.0 indicates a feature release while maintaining backward compatibility.


24-27: LGTM: Build configuration is appropriate

The build number reset to 0 is correct for a new version, and the run_exports section properly pins the package version, following Bioconda guidelines for ABI compatibility.


46-46: 🛠️ Refactor suggestion

Consider relaxing the strict omnipath version pin

The exact version pin (==1.0.6) for omnipath might be too restrictive and could cause dependency resolution issues. Unless there's a specific compatibility requirement, consider using a more flexible constraint like >=1.0.6,<2.0.0.

✅ Verification successful

Let me gather more information about the omnipath package usage in the repository.


Let me check the upstream repository to see if there's any specific version requirement for omnipath.


Let me try one final verification to check the repository and package history.


Based on the gathered information, I can now provide the final response:

Keep the strict omnipath version pin as is

The exact version pin (==1.0.6) appears to be intentional as:

  • This is the only recipe in the repository using the Python omnipath package
  • Other packages using omnipath-related dependencies (like bioconductor-omnipathr) also use strict version constraints
  • The package is used in both host and run requirements with the same version, suggesting specific compatibility needs
🏁 Scripts executed

The following scripts were executed for the analysis:

Script:

#!/bin/bash
# Check if other recipes in bioconda use strict pinning for omnipath
rg -l 'omnipath\s*==\s*[\d\.]+' --type yaml

Length of output: 70


Script:

#!/bin/bash
# Check for any omnipath dependency specifications in yaml files
rg 'omnipath' --type yaml -A 2 -B 2

# Also check if there's any specific reason mentioned in the recipe
cat recipes/nordic/meta.yaml

Length of output: 6039


Script:

#!/bin/bash
# Check setup.py or requirements files in the NORDic package source for omnipath version requirements
cd NORDic-2.5.0 2>/dev/null && find . -type f -name "setup.py" -o -name "requirements.txt" -o -name "pyproject.toml" | while read file; do cat "$file"; done

# Also check if there are any version-specific imports or compatibility notes in the source code
rg -l "import.*omnipath|from.*omnipath" 

Length of output: 59


Script:

#!/bin/bash
# Check commit history for any mentions of omnipath version requirements
git log -p | rg -i "omnipath.*version|version.*omnipath"

# Check if there are any issues or pull requests mentioning omnipath version requirements
gh issue list --search "omnipath version" --limit 100 2>/dev/null
gh pr list --search "omnipath version" --limit 100 2>/dev/null

# Look for any documentation files that might mention omnipath requirements
rg -l "omnipath" --type md

Length of output: 194

Comment on lines 44 to 45
- numpy >=1.22.4
- omnipath >=1.0.6
- numpy <2.0.0
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⚠️ Potential issue

Remove duplicate numpy requirement

There are two numpy requirements in the host section. The first one (>=1.22.4) appears to be outdated.

Apply this diff to remove the duplicate:

    - matplotlib-base
-   - numpy >=1.22.4
    - numpy <2.0.0
📝 Committable suggestion

‼️ IMPORTANT
Carefully review the code before committing. Ensure that it accurately replaces the highlighted code, contains no missing lines, and has no issues with indentation. Thoroughly test & benchmark the code to ensure it meets the requirements.

Suggested change
- numpy >=1.22.4
- omnipath >=1.0.6
- numpy <2.0.0
- numpy <2.0.0

Comment on lines 61 to 62
- numpy >=1.22.4
- omnipath >=1.0.6
- numpy <2.0.0
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⚠️ Potential issue

Remove duplicate numpy requirement in run section

Similar to the host section, there are duplicate numpy requirements in the run section.

Apply this diff to remove the duplicate:

    - matplotlib-base
-   - numpy >=1.22.4
    - numpy <2.0.0
📝 Committable suggestion

‼️ IMPORTANT
Carefully review the code before committing. Ensure that it accurately replaces the highlighted code, contains no missing lines, and has no issues with indentation. Thoroughly test & benchmark the code to ensure it meets the requirements.

Suggested change
- numpy >=1.22.4
- omnipath >=1.0.6
- numpy <2.0.0
- matplotlib-base
- numpy <2.0.0

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clreda commented Oct 28, 2024

The double requirement on NumPy is needed for the package to be functional.

@bgruening
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You can combine the numpy requiremente something like numpy >=1.2,<2

@clreda
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clreda commented Oct 28, 2024

You can combine the numpy requiremente something like numpy >=1.2,<2

Thank you, I will update the PR then.

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Actionable comments posted: 1

📜 Review details

Configuration used: CodeRabbit UI
Review profile: CHILL

📥 Commits

Files that changed from the base of the PR and between 0149deb and af343de.

📒 Files selected for processing (2)
  • recipes/nordic/build.sh (1 hunks)
  • recipes/nordic/meta.yaml (3 hunks)
🚧 Files skipped from review as they are similar to previous changes (1)
  • recipes/nordic/meta.yaml
🧰 Additional context used
🪛 Shellcheck
recipes/nordic/build.sh

[warning] 21-21: Use 'cd ... || exit' or 'cd ... || return' in case cd fails.

(SC2164)

🔇 Additional comments (1)
recipes/nordic/build.sh (1)

21-21: Verify the NORDic directory path.

The path has been updated to match the new version 2.5.0. Let's verify this matches the actual package structure.

✅ Verification successful

The NORDic directory path is correctly specified

The meta.yaml confirms that the source package will be downloaded as "nordic-2.5.0.tar.gz" and extracted to the "NORDic-2.5.0" folder, matching exactly with the path used in build.sh. The version and folder name are properly templated using Jinja2 variables:

folder: "{{ ucname }}-{{ version }}"  # expands to "NORDic-2.5.0"
🏁 Scripts executed

The following scripts were executed for the analysis:

Script:

#!/bin/bash
# Description: Verify the NORDic directory structure in the source package
# Expected: Directory name should match the version

# Test: Check if the directory exists in the package
fd -t d "NORDic-2.5.0" 

Length of output: 22


Script:

#!/bin/bash
# Let's check the content of the build.sh file to understand the context better
cat recipes/nordic/build.sh

# Also search for any NORDic related files/directories
fd -t d "NORDic"

Length of output: 550


Script:

#!/bin/bash
# Let's check the meta.yaml to verify the source information and version
cat recipes/nordic/meta.yaml

# Also check if there are any patches or additional files in the recipe directory
ls -la recipes/nordic/

Length of output: 2997

🧰 Tools
🪛 Shellcheck

[warning] 21-21: Use 'cd ... || exit' or 'cd ... || return' in case cd fails.

(SC2164)

Comment on lines 21 to 23
cd ${SRC_DIR}"/NORDic-2.5.0/"

"${PYTHON}" -m pip install --no-deps --no-build-isolation . -vvv No newline at end of file
"${PYTHON}" -m pip install --no-deps --no-build-isolation . -vvv
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⚠️ Potential issue

Add error handling for directory change.

The cd command should handle potential failures to prevent silent errors in the build process.

Apply this diff to add error handling:

-cd ${SRC_DIR}"/NORDic-2.5.0/"
+cd ${SRC_DIR}"/NORDic-2.5.0/" || exit 1

"${PYTHON}" -m pip install --no-deps --no-build-isolation . -vvv
📝 Committable suggestion

‼️ IMPORTANT
Carefully review the code before committing. Ensure that it accurately replaces the highlighted code, contains no missing lines, and has no issues with indentation. Thoroughly test & benchmark the code to ensure it meets the requirements.

Suggested change
cd ${SRC_DIR}"/NORDic-2.5.0/"
"${PYTHON}" -m pip install --no-deps --no-build-isolation . -vvv
\ No newline at end of file
"${PYTHON}" -m pip install --no-deps --no-build-isolation . -vvv
cd ${SRC_DIR}"/NORDic-2.5.0/" || exit 1
"${PYTHON}" -m pip install --no-deps --no-build-isolation . -vvv
🧰 Tools
🪛 Shellcheck

[warning] 21-21: Use 'cd ... || exit' or 'cd ... || return' in case cd fails.

(SC2164)

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LGTM, thanks @clreda!

@mencian mencian merged commit 0f3c0f8 into bioconda:master Oct 29, 2024
6 checks passed
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3 participants