New package: DFT-FE (#9197)

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)