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authorEmreAtes <ates@bu.edu>2017-08-10 18:12:08 -0700
committerAdam J. Stewart <ajstewart426@gmail.com>2017-08-10 20:12:08 -0500
commit038efc623df52dc4e9fc581fcddf81bb8d7b2f9a (patch)
tree5bc82767386e26bbe8df50f176a150eeb7a95c23 /var
parente3a46310379a5afbb31bf90260f2d243b67799e7 (diff)
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New package: qbox (#4711)
* New package: qbox * API changes * Use install instead of shutil for comd * Use any BLAS library * Fix typo * Python2 fix * python2 + fix backslashes * Modified to respond to ld_flags correctly * Modified to use ld_flags * Add ld_flags support
Diffstat (limited to 'var')
-rw-r--r--var/spack/repos/builtin/packages/comd/package.py5
-rw-r--r--var/spack/repos/builtin/packages/fftw/package.py5
-rw-r--r--var/spack/repos/builtin/packages/qbox/package.py93
3 files changed, 100 insertions, 3 deletions
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 @@ class Comd(MakefilePackage):
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)