summaryrefslogtreecommitdiff
diff options
context:
space:
mode:
authorRicardo Silva <ricardo.d.silva@gmail.com>2018-10-20 00:04:15 +0200
committerPeter Scheibel <scheibel1@llnl.gov>2018-10-19 15:04:15 -0700
commit53678d4f2f4f2a1a188ce018c9c388c2efea1f15 (patch)
tree2047ec056a253373f9fcf234a6d32bec6330fb61
parent20d830f8df5829839d2cc1aa91ed76a710b02f63 (diff)
downloadspack-53678d4f2f4f2a1a188ce018c9c388c2efea1f15.tar.gz
spack-53678d4f2f4f2a1a188ce018c9c388c2efea1f15.tar.bz2
spack-53678d4f2f4f2a1a188ce018c9c388c2efea1f15.tar.xz
spack-53678d4f2f4f2a1a188ce018c9c388c2efea1f15.zip
New package: DFT-FE (#9197)
-rw-r--r--var/spack/repos/builtin/packages/dftfe/package.py65
1 files changed, 65 insertions, 0 deletions
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)