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[biobb_flexserv] update 5.0.0 #51607

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[biobb_flexserv] update 5.0.0 #51607

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b7087c8
[biobb_flexserv] update 5.0.0
PauAndrio Oct 23, 2024
f2580d8
Merge branch 'master' into biobb_flexserv
gbayarri Oct 24, 2024
a0dcc23
bump build number
mencian Oct 25, 2024
5dc9b00
Merge branch 'master' into biobb_flexserv
mencian Oct 25, 2024
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38 changes: 25 additions & 13 deletions recipes/biobb_flexserv/meta.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -7,26 +7,38 @@ package:

source:
url: https://pypi.io/packages/source/{{ name[0] }}/{{ name }}/{{ name }}-{{ version }}.tar.gz
sha256: 90c2b03541d144026f2f6866e8fd166b0440f73a7c34c83f49b81dd826374edc
sha256: 90c2b03541d144026f2f6866e8fd166b0440f73a7c34c83f49b81dd826374edc

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:
- bd_run = biobb_flexserv.flexserv.bd_run:main
- dmd_run = biobb_flexserv.flexserv.dmd_run:main
- nma_run = biobb_flexserv.flexserv.nma_run:main
- pcz_zip = biobb_flexserv.pcasuite.pcz_zip:main
- pcz_unzip = biobb_flexserv.pcasuite.pcz_unzip:main
- pcz_animate = biobb_flexserv.pcasuite.pcz_animate:main
- pcz_bfactor = biobb_flexserv.pcasuite.pcz_bfactor:main
- pcz_collectivity = biobb_flexserv.pcasuite.pcz_collectivity:main
- pcz_evecs = biobb_flexserv.pcasuite.pcz_evecs:main
- pcz_hinges = biobb_flexserv.pcasuite.pcz_hinges:main
- pcz_info = biobb_flexserv.pcasuite.pcz_info:main
- pcz_lindemann = biobb_flexserv.pcasuite.pcz_lindemann:main
- pcz_stiffness = biobb_flexserv.pcasuite.pcz_stiffness:main
- pcz_similarity = biobb_flexserv.pcasuite.pcz_similarity:main
run_exports:
- {{ pin_subpackage(name, max_pin='x') }}

requirements:
host:
- python >=3.8
- python >=3.9
- setuptools
- biobb_common ==4.2.0
- flexserv ==1.0.2
- pcasuite ==1.0.0
- perl
- pip
run:
- python >=3.8
- biobb_common ==4.2.0
- python >=3.9
- biobb_common =={{ version }}
- flexserv ==1.0.2
- pcasuite ==1.0.0
- perl
Expand All @@ -39,10 +51,10 @@ test:

about:
home: https://github.com/bioexcel/biobb_flexserv
license: Apache Software License
license: Apache-2.0
license_family: APACHE
license_file: ''
summary: Biobb_flexserv is the Biobb module collection for biomolecular flexibility studies on protein 3D structures.
license_file: LICENSE
summary: Biobb_flexserv is the BioBB module collection for biomolecular flexibility studies on protein 3D structures.
description: "biobb_flexserv allows the generation of protein conformational ensembles from 3D structures and the analysis of its molecular flexibility. It is based on the work included in the FlexServ server (https://mmb.irbbarcelona.org/FlexServ/, Camps et. al., FlexServ: an integrated tool for the analysis of protein flexibility, Bioinformatics, Volume 25, Issue 13, 1 July 2009, Pages 1709–1710, https://doi.org/10.1093/bioinformatics/btp304).\nBiobb (BioExcel building blocks) packages are Python\
\ building blocks that\ncreate new layer of compatibility and interoperability over popular\n
\ bioinformatics tools.\nThe latest documentation of this package can be found in our readthedocs site: http://biobb_vs.readthedocs.io/en/latest/).\n"
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