diff --git a/recipes/biobb_amber/meta.yaml b/recipes/biobb_amber/meta.yaml index e01ad51723fce..be66d7db441bf 100644 --- a/recipes/biobb_amber/meta.yaml +++ b/recipes/biobb_amber/meta.yaml @@ -1,5 +1,5 @@ {% set name = "biobb_amber" %} -{% set version = "5.0.2" %} +{% set version = "5.0.3" %} package: name: '{{ name|lower }}' @@ -7,19 +7,36 @@ package: 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: @@ -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