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New package: DFT-FE (#9197)

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Ricardo Silva 2018-10-20 00:04:15 +02:00 committed by Peter Scheibel
parent 20d830f8df
commit 53678d4f2f
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var/spack/repos/builtin/packages/dftfe/package.py Normal file
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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 Dftfe(CMakePackage):
"""Real-space DFT calculations using Finite Elements"""
homepage = "https://sites.google.com/umich.edu/dftfe/"
url = "https://github.com/dftfeDevelopers/dftfe/archive/0.5.1.tar.gz"
maintainers = ['rmsds']
version('0.6.0', sha256='66b633a3aae2f557f241ee45b2faa41aa179e4a0bdf39c4ae2e679a2970845a1')
version('0.5.2', sha256='9dc4fa9f16b00be6fb1890d8af4a1cd3e4a2f06a2539df999671a09f3d26ec64')
version('0.5.1', sha256='e47272d3783cf675dcd8bc31da07765695164110bfebbbab29f5815531f148c1')
version('0.5.0', sha256='9aadb9a9b059f98f88c7756b417423dc67d02f1cdd2ed7472ba395fcfafc6dcb')
variant('scalapack', default=True, description='Use ScaLAPACK, strongly recommended for problem sizes >5000 electrons')
variant('build_type', default='Release',
description='The build type to build',
values=('Debug', 'Release'))
depends_on('mpi')
depends_on('dealii+p4est+petsc+slepc+int64+scalapack+mpi')
depends_on('dealii+p4est+petsc+slepc+int64+scalapack+mpi@9.0.0:', when='@0.5.1:')
depends_on('scalapack', when='+scalapack')
depends_on('alglib')
depends_on('libxc')
depends_on('spglib')
depends_on('libxml2')
def cmake_args(self):
spec = self.spec
args = [
'-DCMAKE_C_COMPILER={0}'.format(spec['mpi'].mpicc),
'-DCMAKE_CXX_COMPILER={0}'.format(spec['mpi'].mpicxx),
'-DALGLIB_DIR={0}'.format(spec['alglib'].prefix),
'-DLIBXC_DIR={0}'.format(spec['libxc'].prefix),
'-DXML_LIB_DIR={0}/lib'.format(spec['libxml2'].prefix),
'-DXML_INCLUDE_DIR={0}/include'.format(spec['libxml2'].prefix),
'-DSPGLIB_DIR={0}'.format(spec['spglib'].prefix),
]
if spec.satisfies('^intel-mkl'):
args.append('-DWITH_INTEL_MKL=ON')
else:
args.append('-DWITH_INTEL_MKL=OFF')
if spec.satisfies('%gcc'):
args.append('-DCMAKE_C_FLAGS=-fpermissive')
args.append('-DCMAKE_CXX_FLAGS=-fpermissive')
return args
@when('@:0.5.2')
def install(self, spec, prefix):
mkdirp(prefix.bin)
mkdirp(prefix.lib64)
install(join_path(self.build_directory, 'main'),
join_path(prefix.bin, 'dftfe'))
install(join_path(self.build_directory, 'libdftfe.so'),
prefix.lib64)