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# Copyright 2013-2018 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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)
install_tree('test', prefix)
install_tree('xml', prefix)
install_tree('util', prefix)
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