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[py-mdanalysis] new version and added dependencies (#16819)

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* [py-mdanalysis] new version and added dependencies

Original commit message:

Author: Andrew Elble <aweits@rit.edu>
Date:   Thu Nov 14 08:35:14 2019 -0500

    mdanalysis

* [py-mdanalysis] python is type build/run

* [py-mdanalysis] updated numpy version requirement for all listed versions of py-mdanalysis

* [py-mdanalysis] updated biopython version requirement for all listed versions of py-mdanalysis

* [py-mdanalysis] updated py-griddataformats version requirement for all listed versions of py-mdanalysis

* [py-mdanalysis] gsd only required after version 1.17.0 and requires gsd@1.4.0

* [py-mdanalysis] only requires mmtf-python after version 0.16.0 and requires version 1.0.0

* [py-mdanalysis] has required py-joblib since version 0.16

* [py-mdanalysis] updated py-scipy version requirement for all listed versions of py-mdanalysis

* [py-mdanalysis] updated py-matplotlib version requirement for all listed versions of py-mdanalysis

* [py-mdanalysis] has required py-mock since version 0.18.0

* [py-mdanalysis] py-scikit-learn only required after version 0.16.0 and only for +analysis variant

* [py-mdanalysis] Reordered and reformatted for readability

* [py-mdanalysis] flake8 fixes

* [py-mdanalysis] proactively adding version 1.0.0 while I'm here since major release

* [py-mdanalysis] fixing some forgotten colons
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Jen Herting 2020-06-30 10:29:45 -04:00 committed by GitHub
parent 14894a7b09
commit b329f10c7b
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1 changed files with 38 additions and 12 deletions
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var/spack/repos/builtin/packages/py-mdanalysis/package.py
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@ -16,6 +16,8 @@ class PyMdanalysis(PythonPackage):
homepage = "http://www.mdanalysis.org" homepage = "http://www.mdanalysis.org"
url = "https://pypi.io/packages/source/M/MDAnalysis/MDAnalysis-0.19.2.tar.gz" url = "https://pypi.io/packages/source/M/MDAnalysis/MDAnalysis-0.19.2.tar.gz"
version('1.0.0', sha256='f45a024aca45e390ff1c45ca90beb2180b78881be377e2a1aa9cd6c109bcfa81')
version('0.20.1', sha256='d04b71b193b9716d2597ffb9938b93f43487fa535da1bb5c1f2baccf356d7df9')
version('0.19.2', sha256='c5395bbafa5efca2e1aee4715d26129844140c47cb8301da0293106cb969de7d') version('0.19.2', sha256='c5395bbafa5efca2e1aee4715d26129844140c47cb8301da0293106cb969de7d')
version('0.19.1', sha256='ff1d694f8598c0833ec340de6a6adb3b5e62b92d0fa94ee6401718ba972db3cc') version('0.19.1', sha256='ff1d694f8598c0833ec340de6a6adb3b5e62b92d0fa94ee6401718ba972db3cc')
version('0.19.0', sha256='248e3b37fc6150e31c609cc18a3927c32aee37b76d29cbfedf635e7e1aa982cf') version('0.19.0', sha256='248e3b37fc6150e31c609cc18a3927c32aee37b76d29cbfedf635e7e1aa982cf')
@ -31,17 +33,41 @@ class PyMdanalysis(PythonPackage):
variant('amber', default=False, variant('amber', default=False,
description='Support AMBER netcdf format.') description='Support AMBER netcdf format.')
depends_on('python@2.7:') depends_on('python@2.7:', type=('build', 'run'))
depends_on('py-setuptools', type='build') depends_on('py-setuptools', type='build')
depends_on('py-cython@0.16:', type='build') depends_on('py-cython@0.16:', type='build')
depends_on('py-numpy@1.5.0:', type=('build', 'run'))
depends_on('py-six@1.4.0:', type=('build', 'run'))
depends_on('py-biopython@1.59:', type=('build', 'run'))
depends_on('py-networkx@1.0:', type=('build', 'run'))
depends_on('py-griddataformats@0.3.2:', type=('build', 'run'))
depends_on('py-matplotlib', when='+analysis', type=('build', 'run')) depends_on('py-six@1.4.0:', type=('build', 'run'))
depends_on('py-scipy', when='+analysis', type=('build', 'run')) depends_on('py-networkx@1.0:', type=('build', 'run'))
depends_on('py-gsd@1.4.0:', when='@1.17.0:', type=('build', 'run'))
depends_on('py-mmtf-python@1.0.0:', when='@0.16.0:', type=('build', 'run'))
depends_on('py-mock', when='@0.18.0:', type=('build', 'run'))
depends_on('py-tqdm@4.43.0:', when='@1.0.0:', type=('build', 'run'))
depends_on('py-joblib', when='@0.16.0:0.20.1', type=('build', 'run'))
depends_on('py-joblib@0.12:', when='@1.0.0:', type=('build', 'run'))
depends_on('py-numpy@1.5.0:', when='@:0.15.0', type=('build', 'run'))
depends_on('py-numpy@1.10.4:', when='@0.16.0:0.19.2', type=('build', 'run'))
depends_on('py-numpy@1.13.3:', when='@0.20.1:', type=('build', 'run'))
depends_on('py-biopython@1.59:', when='@:0.17.0', type=('build', 'run'))
depends_on('py-biopython@1.71:', when='@0.18.0:', type=('build', 'run'))
depends_on('py-griddataformats@0.3.2:', when='@:0.16.2', type=('build', 'run'))
depends_on('py-griddataformats@0.4:', when='@0.17.0:', type=('build', 'run'))
depends_on('py-matplotlib', when='@:0.15.0+analysis', type=('build', 'run'))
depends_on('py-matplotlib@1.5.1:', when='@0.16.0:0.16.1+analysis', type=('build', 'run'))
depends_on('py-matplotlib@1.5.1:', when='@0.16.2:', type=('build', 'run'))
depends_on('py-scipy', when='@:0.16.1+analysis', type=('build', 'run'))
depends_on('py-scipy', when='@0.16.2:0.17.0', type=('build', 'run'))
depends_on('py-scipy@1.0.0:', when='@0.18.0:', type=('build', 'run'))
depends_on('py-scikit-learn', when='@0.16.0:+analysis', type=('build', 'run'))
depends_on('py-seaborn', when='+analysis', type=('build', 'run')) depends_on('py-seaborn', when='+analysis', type=('build', 'run'))
depends_on('py-netcdf4@1.0:', when='+amber', type=('build', 'run')) depends_on('py-netcdf4@1.0:', when='+amber', type=('build', 'run'))