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Update biobb_amber to 5.0.3 #52068

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Update biobb_amber to 5.0.3 #52068

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7280747
Update biobb_amber to 5.0.3
BiocondaBot Nov 12, 2024
c925f0c
Update meta.yaml
mencian Nov 12, 2024
81647b6
Update meta.yaml
mencian Nov 12, 2024
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32 changes: 25 additions & 7 deletions recipes/biobb_amber/meta.yaml
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Original file line number Diff line number Diff line change
@@ -1,25 +1,42 @@
{% set name = "biobb_amber" %}
{% set version = "5.0.2" %}
{% set version = "5.0.3" %}

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

source:
url: https://pypi.io/packages/source/{{ name[0] }}/{{ name }}/{{ name }}-{{ version }}.tar.gz
sha256: 33cd128cd6b8efb66b83876f978f85447c49e35a98b95bd11e0c74960c76af50
sha256: 78dfd40a00c729549fee6f31f96a70dc93e532bd44f267e976cd85e7191e0835

build:
number: 0
number: 1
noarch: python
script: "{{ PYTHON }} -m pip install . --no-deps --ignore-installed --no-cache-dir -vvv"
script: "{{ PYTHON }} -m pip install . --no-deps --no-build-isolation --no-cache-dir -vvv"
entry_points:
- amber_to_pdb = biobb_amber.ambpdb.amber_to_pdb:main
- cestats_run = biobb_amber.cphstats.cestats_run:main
- cphstats_run = biobb_amber.cphstats.cphstats_run:main
- cpptraj_randomize_ions = biobb_amber.cpptraj.cpptraj_randomize_ions:main
- leap_add_ions = biobb_amber.leap.leap_add_ions:main
- leap_build_linear_structure = biobb_amber.leap.leap_build_linear_structure:main
- leap_gen_top = biobb_amber.leap.leap_gen_top:main
- leap_solvate = biobb_amber.leap.leap_solvate:main
- nab_build_dna_structure = biobb_amber.nab.nab_build_dna_structure:main
- parmed_cpinutil = biobb_amber.parmed.parmed_cpinutil:main
- parmed_hmassrepartition = biobb_amber.parmed.parmed_hmassrepartition:main
- pdb4amber_run = biobb_amber.pdb4amber.pdb4amber_run:main
- pmemd_mdrun = biobb_amber.pmemd.pmemd_mdrun:main
- process_mdout = biobb_amber.process.process_mdout:main
- process_minout = biobb_amber.process.process_minout:main
- sander_mdrun = biobb_amber.sander.sander_mdrun:main
run_exports:
- {{ pin_subpackage(name, max_pin='x') }}

requirements:
host:
- python >=3.9,<3.11
- setuptools
- pip
- biobb_common ==5.0.0
- ambertools ==22.5.0
run:
Expand All @@ -43,8 +60,9 @@ test:

about:
home: https://github.com/bioexcel/biobb_amber
license: Apache Software License
license: Apache-2.0
license_family: APACHE
license_file: ''
license_file: 'LICENSE'
summary: Biobb_amber is a BioBB category for AMBER MD package.
description: "Biobb_amber is a BioBB category for AMBER MD package. Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over popular bioinformatics tools. The latest documentation of this package can be found in our readthedocs site: http://biobb_amber.readthedocs.io/en/latest/)](http://biobb_amber.readthedocs.io/en/latest/"
dev_url: https://github.com/bioexcel/biobb_amber
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