add relion package (#4020)
* add relion package * fix flake8 * add licence
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var/spack/repos/builtin/packages/relion/package.py
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var/spack/repos/builtin/packages/relion/package.py
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##############################################################################
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# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
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# Produced at the Lawrence Livermore National Laboratory.
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#
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# This file is part of Spack.
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# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
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# LLNL-CODE-647188
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#
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# For details, see https://github.com/llnl/spack
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# Please also see the LICENSE file for our notice and the LGPL.
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#
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# This program is free software; you can redistribute it and/or modify
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# it under the terms of the GNU Lesser General Public License (as
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# published by the Free Software Foundation) version 2.1, February 1999.
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#
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# This program is distributed in the hope that it will be useful, but
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# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
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# conditions of the GNU Lesser General Public License for more details.
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#
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# You should have received a copy of the GNU Lesser General Public
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# License along with this program; if not, write to the Free Software
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# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
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##############################################################################
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from spack import *
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class Relion(CMakePackage):
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"""RELION (for REgularised LIkelihood OptimisatioN, pronounce rely-on) is a
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stand-alone computer program that employs an empirical Bayesian approach to
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refinement of (multiple) 3D reconstructions or 2D class averages in
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electron cryo-microscopy (cryo-EM)."""
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homepage = "http://http://www2.mrc-lmb.cam.ac.uk/relion"
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url = "https://github.com/3dem/relion/archive/2.0.3.tar.gz"
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version('2.0.3', 'c61be5ef00848806278b341f43893f5d')
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variant('gui', default=True, description="build the gui")
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variant('cuda', default=False, description="enable compute on gpu")
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variant('double', default=False, description="double precision (cpu) code")
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variant('double-gpu', default=False, description="double precision (gpu) code")
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depends_on('mpi')
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depends_on('fftw+float+double')
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depends_on('fltk', when='+gui')
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depends_on('cuda', when='+cuda')
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def cmake_args(self):
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args = [
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'-DCMAKE_C_FLAGS=-g',
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'-DCMAKE_CXX_FLAGS=-g',
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'-DGUI=%s' % ('+gui' in self.spec),
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'-DDoublePrec_CPU=%s' % ('+double' in self.spec),
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'-DDoublePrec_GPU=%s' % ('+double-gpu' in self.spec),
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]
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if '+cuda' in self.spec:
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args += [
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'-DCUDA=on',
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'-DCUFFT=on',
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]
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return args
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