diff --git a/var/spack/repos/builtin/packages/relion/package.py b/var/spack/repos/builtin/packages/relion/package.py new file mode 100644 index 0000000000..cd45a14890 --- /dev/null +++ b/var/spack/repos/builtin/packages/relion/package.py @@ -0,0 +1,62 @@ +############################################################################## +# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC. +# Produced at the Lawrence Livermore National Laboratory. +# +# This file is part of Spack. +# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved. +# LLNL-CODE-647188 +# +# For details, see https://github.com/llnl/spack +# Please also see the LICENSE file for our notice and the LGPL. +# +# This program is free software; you can redistribute it and/or modify +# it under the terms of the GNU Lesser General Public License (as +# published by the Free Software Foundation) version 2.1, February 1999. +# +# This program is distributed in the hope that it will be useful, but +# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and +# conditions of the GNU Lesser General Public License for more details. +# +# You should have received a copy of the GNU Lesser General Public +# License along with this program; if not, write to the Free Software +# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA +############################################################################## +from spack import * + + +class Relion(CMakePackage): + """RELION (for REgularised LIkelihood OptimisatioN, pronounce rely-on) is a + stand-alone computer program that employs an empirical Bayesian approach to + refinement of (multiple) 3D reconstructions or 2D class averages in + electron cryo-microscopy (cryo-EM).""" + + homepage = "http://http://www2.mrc-lmb.cam.ac.uk/relion" + url = "https://github.com/3dem/relion/archive/2.0.3.tar.gz" + + version('2.0.3', 'c61be5ef00848806278b341f43893f5d') + + variant('gui', default=True, description="build the gui") + variant('cuda', default=False, description="enable compute on gpu") + variant('double', default=False, description="double precision (cpu) code") + variant('double-gpu', default=False, description="double precision (gpu) code") + + depends_on('mpi') + depends_on('fftw+float+double') + depends_on('fltk', when='+gui') + depends_on('cuda', when='+cuda') + + def cmake_args(self): + args = [ + '-DCMAKE_C_FLAGS=-g', + '-DCMAKE_CXX_FLAGS=-g', + '-DGUI=%s' % ('+gui' in self.spec), + '-DDoublePrec_CPU=%s' % ('+double' in self.spec), + '-DDoublePrec_GPU=%s' % ('+double-gpu' in self.spec), + ] + if '+cuda' in self.spec: + args += [ + '-DCUDA=on', + '-DCUFFT=on', + ] + return args