From 53678d4f2f4f2a1a188ce018c9c388c2efea1f15 Mon Sep 17 00:00:00 2001 From: Ricardo Silva Date: Sat, 20 Oct 2018 00:04:15 +0200 Subject: New package: DFT-FE (#9197) --- var/spack/repos/builtin/packages/dftfe/package.py | 65 +++++++++++++++++++++++ 1 file changed, 65 insertions(+) create mode 100644 var/spack/repos/builtin/packages/dftfe/package.py (limited to 'var') diff --git a/var/spack/repos/builtin/packages/dftfe/package.py b/var/spack/repos/builtin/packages/dftfe/package.py new file mode 100644 index 0000000000..bac67b1fbe --- /dev/null +++ b/var/spack/repos/builtin/packages/dftfe/package.py @@ -0,0 +1,65 @@ +# 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) -- cgit v1.2.3-60-g2f50