diff --git a/var/spack/repos/builtin/packages/comd/package.py b/var/spack/repos/builtin/packages/comd/package.py index e033e724b4..4a4c1133c6 100644 --- a/var/spack/repos/builtin/packages/comd/package.py +++ b/var/spack/repos/builtin/packages/comd/package.py @@ -23,7 +23,6 @@ # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA ############################################################################## -import shutil from spack import * @@ -50,7 +49,7 @@ def edit(self, spec, prefix): with working_dir('src-mpi'): filter_file(r'^CC\s*=.*', 'CC = %s' % self.spec['mpi'].mpicc, 'Makefile.vanilla') - shutil.move('Makefile.vanilla', 'Makefile') + install('Makefile.vanilla', 'Makefile') def install(self, spec, prefix): - shutil.move('bin', prefix) + install_tree('bin', prefix.bin) diff --git a/var/spack/repos/builtin/packages/fftw/package.py b/var/spack/repos/builtin/packages/fftw/package.py index 82f49e7ca2..19e818028a 100644 --- a/var/spack/repos/builtin/packages/fftw/package.py +++ b/var/spack/repos/builtin/packages/fftw/package.py @@ -70,6 +70,11 @@ class Fftw(AutotoolsPackage): depends_on('autoconf', type='build', when='+pfft_patches') depends_on('libtool', type='build', when='+pfft_patches') + @property + def libs(self): + result = find_libraries(['libfftw3'], root=self.prefix, recurse=True) + return result + def autoreconf(self, spec, prefix): if '+pfft_patches' in spec: autoreconf = which('autoreconf') diff --git a/var/spack/repos/builtin/packages/qbox/package.py b/var/spack/repos/builtin/packages/qbox/package.py new file mode 100644 index 0000000000..6ffb27e197 --- /dev/null +++ b/var/spack/repos/builtin/packages/qbox/package.py @@ -0,0 +1,93 @@ +############################################################################## +# 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 NOTICE and LICENSE files 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 +############################################################################## + +import shutil +from spack import * + + +class Qbox(MakefilePackage): + """Qbox is a C++/MPI scalable parallel implementation of first-principles + molecular dynamics (FPMD) based on the plane-wave, pseudopotential + formalism. Qbox is designed for operation on large parallel computers.""" + + homepage = "http://qboxcode.org/" + url = "http://qboxcode.org/download/qbox-1.63.7.tgz" + + version('1.63.7', '6b0cf5656f816a1a59e22b268387af33') + version('1.63.5', 'da3161ab6a455793f2133dd03c04077c') + version('1.63.4', '8596f32c8fb7e7baa96571c655aaee07') + version('1.63.2', '55e8f13f37c8e1f43ca831791e3af1da') + version('1.63.0', '1436c884c553ab026b7f787307e5e6ed') + version('1.62.3', 'f07e038ab92b85956794e91a40346dbf') + version('1.60.9', '53b0df612e56bb65e8220d9d9dc8d395') + version('1.60.4', '060846c9fa03b1f3d7d5ce24a9491de2') + version('1.60.0', '3856cdc38a27dc17705844c4b9241a21') + version('1.58.0', 'ec0e6b79fa0ed06742212b1142e36b6a') + version('1.56.2', 'df7a4217d059a5d351d92e480ed14112') + version('1.54.4', '8f1a23af7d871317de93810b664ad3aa') + version('1.54.2', 'aeefee061255dbb36ca7e49378f63ad5') + version('1.52.3', '1862f2b2056cdf49ec4f746d45a7f1a6') + version('1.52.2', 'e406deb4c46176f1c15c226868bf61e2') + version('1.50.4', 'b06ff877257884e4fac321fb5a486266') + version('1.50.2', '171660b1bb5e57637f019fef055fb764') + version('1.50.1', '1da528b39da134f86f134432e8fada79') + version('1.47.0', '86f402651d440e05adc94168d6105da7') + version('1.45.3', '73b99a73dcbb1b5be9f66f3284750205') + version('1.45.1', '59e0c2583769b7586981c0d6ffa1b267') + version('1.45.0', '2c5bfbadfffd330c8c2fe294a10a08e4') + version('1.44.0', 'c46a2f0f68fe9229aa77779da188cea9') + + depends_on('mpi') + depends_on('blas') + depends_on('scalapack') + depends_on('fftw') + depends_on('xerces-c') + + build_directory = 'src' + + def edit(self, spec, prefix): + with open('src/spack.mk', 'w') as mkfile: + mkfile.write('CXX = {0}\n'.format(spec['mpi'].mpicxx)) + mkfile.write('LD = $(CXX)\n') + qbox_libs = spec['fftw'].libs + spec['xerces-c'].libs + \ + spec['scalapack'].libs + spec['blas'].libs + mkfile.write('LDFLAGS = {0}\n'.format(qbox_libs.ld_flags)) + mkfile.write('DFLAGS = {0}\n'.format(' -D'.join(( + '', + '_LARGEFILE_SOURCE', 'USE_MPI', 'USE_XERCES', + 'XERCESC_3', 'MPICH_IGNORE_CXX_SEEK', 'SCALAPACK', + 'USE_FFTW3', 'FFTWMEASURE', 'FFTW3_2D', 'ADD_', + )))) + mkfile.write('CXXFLAGS = {0}\n'.format(' '.join(( + '-g', '-O3', '$(DFLAGS)', + )))) + filter_file('$(TARGET)', 'spack', 'src/Makefile', string=True) + + def install(self, spec, prefix): + mkdir(prefix.src) + install('src/qb', prefix.src) + shutil.move('test', prefix) + shutil.move('xml', prefix) + shutil.move('util', prefix)