From 468a7d6016c33d1d2629f3bc54dc087bdcd96ab7 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Rub=C3=A9n=20Chaves?= Date: Tue, 5 Nov 2024 16:02:08 +0100 Subject: [PATCH 1/5] [biobb_mem] update 5.0.0 --- recipes/biobb_mem/meta.yaml | 58 +++++++++++++++++++++++++++++++++++++ 1 file changed, 58 insertions(+) create mode 100644 recipes/biobb_mem/meta.yaml diff --git a/recipes/biobb_mem/meta.yaml b/recipes/biobb_mem/meta.yaml new file mode 100644 index 0000000000000..e235f94617a61 --- /dev/null +++ b/recipes/biobb_mem/meta.yaml @@ -0,0 +1,58 @@ +{% set name = "biobb_mem" %} +{% 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: 9637a957e8bf41cc8474133d66fa991bf16ac674064f7283a1153df79349e819 + +build: + number: 0 + noarch: python + script: "{{ PYTHON }} -m pip install . --no-deps --ignore-installed --no-cache-dir -vvv" + run_exports: + - {{ pin_subpackage(name, max_pin='x') }} + +requirements: + host: + - python >=3.9 + - setuptools + - biobb_common ==5.0.0 + - lipyphilic ==0.10.0 + - ambertools >=22.5 + - chap + run: + - python >=3.9 + - biobb_common ==5.0.0 + - lipyphilic ==0.10.0 + - ambertools >=22.5 + - chap +test: + imports: + - biobb_mem + - biobb_mem.chap + - biobb_mem.lipyphilic + - biobb_mem.ambertools + +about: + home: https://github.com/bioexcel/biobb_mem + license: Apache Software License + license_family: APACHE + license_file: '' + summary: Biobb_mem is the Biobb module for membrane structure analysis. + description: "# biobb_mem\n\n### Introduction\nBiobb_mem is the Biobb module for membrane structure analysis.\nBiobb (BioExcel building blocks) packages are Python building blocks that\ncreate\ + \ new layer of compatibility and interoperability over popular\nbioinformatics tools.\nThe latest documentation of this package can be found in our readthedocs site:\n[latest API documentation](http://biobb_analysis.readthedocs.io/en/latest/).\n\ + \n\n### Copyright & Licensing\nThis software has been developed in the [MMB group](http://mmb.irbbarcelona.org) at the [BSC](http://www.bsc.es/) & [IRB](https://www.irbbarcelona.org/) for the [European BioExcel](http://bioexcel.eu/), funded by the European Commission (EU H2020 [823830](http://cordis.europa.eu/projects/823830), EU H2020 [675728](http://cordis.europa.eu/projects/675728)).\ + \n\n* (c) 2015-2024 [Barcelona Supercomputing Center](https://www.bsc.es/)\n* (c) 2015-2024 [Institute for Research in Biomedicine](https://www.irbbarcelona.org/)\n\ + Licensed under the\n\ + [Apache License 2.0](https://www.apache.org/licenses/LICENSE-2.0), see the file LICENSE for details.\n\ + \n\ + ![](https://bioexcel.eu/wp-content/uploads/2019/04/Bioexcell_logo_1080px_transp.png \"Bioexcel\")\n\n\n" + doc_url: '' + dev_url: '' + +extra: + recipe-maintainers: '' From 8e633701e481526a4310f9bf724c83cffec1d544 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Rub=C3=A9n=20Chaves?= Date: Tue, 5 Nov 2024 16:48:32 +0100 Subject: [PATCH 2/5] [biobb_mem] update 5.0.0 --- recipes/biobb_mem/meta.yaml | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/recipes/biobb_mem/meta.yaml b/recipes/biobb_mem/meta.yaml index e235f94617a61..5a90fb08cc0aa 100644 --- a/recipes/biobb_mem/meta.yaml +++ b/recipes/biobb_mem/meta.yaml @@ -23,18 +23,20 @@ requirements: - biobb_common ==5.0.0 - lipyphilic ==0.10.0 - ambertools >=22.5 + - gromacs - chap run: - python >=3.9 - biobb_common ==5.0.0 - lipyphilic ==0.10.0 - ambertools >=22.5 + - gromacs - chap test: imports: - biobb_mem - biobb_mem.chap - - biobb_mem.lipyphilic + - biobb_mem.lipyphilicBB - biobb_mem.ambertools about: From 13f828d5e008facb20742d7295874bb0c0e53add Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Rub=C3=A9n=20Chaves?= Date: Tue, 5 Nov 2024 17:02:29 +0100 Subject: [PATCH 3/5] [biobb_mem] update 5.0.0 --- recipes/biobb_mem/meta.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/recipes/biobb_mem/meta.yaml b/recipes/biobb_mem/meta.yaml index 5a90fb08cc0aa..055308f041e34 100644 --- a/recipes/biobb_mem/meta.yaml +++ b/recipes/biobb_mem/meta.yaml @@ -23,14 +23,14 @@ requirements: - biobb_common ==5.0.0 - lipyphilic ==0.10.0 - ambertools >=22.5 - - gromacs + - gromacs ==2018.6 - chap run: - python >=3.9 - biobb_common ==5.0.0 - lipyphilic ==0.10.0 - ambertools >=22.5 - - gromacs + - gromacs ==2018.6 - chap test: imports: From 9741598b209dfe610b9ab1c5416f5a90ea2cbbf4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Rub=C3=A9n=20Chaves?= Date: Tue, 5 Nov 2024 17:14:26 +0100 Subject: [PATCH 4/5] [biobb_mem] update 5.0.0 --- recipes/biobb_mem/meta.yaml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/recipes/biobb_mem/meta.yaml b/recipes/biobb_mem/meta.yaml index 055308f041e34..f32433c632690 100644 --- a/recipes/biobb_mem/meta.yaml +++ b/recipes/biobb_mem/meta.yaml @@ -23,14 +23,14 @@ requirements: - biobb_common ==5.0.0 - lipyphilic ==0.10.0 - ambertools >=22.5 - - gromacs ==2018.6 + - gromacs >=2022.2 - chap run: - python >=3.9 - biobb_common ==5.0.0 - lipyphilic ==0.10.0 - ambertools >=22.5 - - gromacs ==2018.6 + - gromacs >=2022.2 - chap test: imports: From 8e4b34c9750d48e4c4df0fc3d4d93602d5de98b8 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Rub=C3=A9n=20Chaves?= Date: Tue, 12 Nov 2024 15:19:15 +0100 Subject: [PATCH 5/5] change chap for hole --- recipes/biobb_mem/meta.yaml | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/recipes/biobb_mem/meta.yaml b/recipes/biobb_mem/meta.yaml index f32433c632690..7185fd8b7c226 100644 --- a/recipes/biobb_mem/meta.yaml +++ b/recipes/biobb_mem/meta.yaml @@ -1,5 +1,5 @@ {% set name = "biobb_mem" %} -{% set version = "5.0.0" %} +{% set version = "5.0.1" %} package: name: '{{ name|lower }}' @@ -7,7 +7,7 @@ package: source: url: https://pypi.io/packages/source/{{ name[0] }}/{{ name }}/{{ name }}-{{ version }}.tar.gz - sha256: 9637a957e8bf41cc8474133d66fa991bf16ac674064f7283a1153df79349e819 + sha256: bb82d828a3be20ca577162aca4ae9a7073598a08f181e079277c7f13f1e1950c build: number: 0 @@ -23,20 +23,20 @@ requirements: - biobb_common ==5.0.0 - lipyphilic ==0.10.0 - ambertools >=22.5 - - gromacs >=2022.2 - - chap + - gromacs + - hole2 run: - python >=3.9 - biobb_common ==5.0.0 - lipyphilic ==0.10.0 - ambertools >=22.5 - - gromacs >=2022.2 - - chap + - gromacs + - hole2 test: imports: - biobb_mem - - biobb_mem.chap - - biobb_mem.lipyphilicBB + - biobb_mem.mdanalysis_biobb + - biobb_mem.lipyphilic_biobb - biobb_mem.ambertools about: