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[biobb_amber] update 5.0.0 #51430

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Oct 16, 2024
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[biobb_amber] update 5.0.0 #51430

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16 changes: 8 additions & 8 deletions recipes/biobb_amber/meta.yaml
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Original file line number Diff line number Diff line change
@@ -1,13 +1,13 @@
{% set name = "biobb_amber" %}
{% set version = "4.2.0" %}
{% set version = "5.0.0" %}

package:
name: '{{ name|lower }}'
version: '{{ version }}'

source:
url: https://pypi.io/packages/source/{{ name[0] }}/{{ name }}/{{ name }}-{{ version }}.tar.gz
sha256: 11fe9767c895c5de4a2e643f1c2de00f57bb03c8e0835415542c98aec2ca6040
sha256: 11ce0b1a7f7ec912136d31a46bffdc1c85b831686a51b8e9fe5e35cac611f09c

build:
number: 0
Expand All @@ -18,14 +18,14 @@ build:

requirements:
host:
- python >=3.8
- python >=3.8,<3.11
- setuptools
- biobb_common ==4.2.0
- ambertools >=22.0
- biobb_common ==5.0.0
- ambertools ==22.5.0
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💡 Codebase verification

Inconsistent ambertools version constraints across recipes.

The ambertools dependency is specified as ==22.5.0 in recipes/biobb_amber/meta.yaml while other recipes use >=22.0. This inconsistency may lead to compatibility issues or reduced flexibility.

🔗 Analysis chain

ambertools dependency updated to specific version.

The ambertools dependency has been updated from >=22.0 to ==22.5.0. This change ensures consistency but may limit flexibility for users.

Please confirm:

  1. Is version 22.5.0 of ambertools specifically required for compatibility with biobb_amber 5.0.0?
  2. Would it be possible to use a more flexible version constraint (e.g., >=22.5.0,<23.0) to allow for minor updates?

To check the available versions of ambertools, you can run:

This will help ensure that the specified version is appropriate and available.

Also applies to: 28-28

🏁 Scripts executed

The following scripts were executed for the analysis:

Script:

#!/bin/bash
# Check available versions of ambertools
conda search ambertools

Length of output: 98

Script:

#!/bin/bash
# Check available versions of ambertools using pip
pip index versions ambertools

Length of output: 102

Script:

#!/bin/bash
# Search for all occurrences of 'ambertools' in the codebase
rg 'ambertools'

Length of output: 587

run:
- python >=3.8
- biobb_common ==4.2.0
- ambertools >=22.0
- python >=3.8,<3.11
- biobb_common ==5.0.0
- ambertools ==22.5.0

test:
imports:
Expand Down