siesta: new package (#6346)

* siesta: new package * siesta: use libs instead of ld_flags everywhere
2017-11-18 03:01:15 +01:00 · 2017-11-18 03:01:15 +01:00 · e2fea1e1e6
commit e2fea1e1e6
parent b2f0306c6f
1 changed files with 78 additions and 0 deletions
--- a/var/spack/repos/builtin/packages/siesta/package.py
+++ b/var/spack/repos/builtin/packages/siesta/package.py
@ -0,0 +1,78 @@
+##############################################################################
+# Copyright (c) 2013-2017, Lawrence Livermore National Security, LLC.
+# Produced at the Lawrence Livermore National Laboratory.
+#
+# This file is part of Spack.
+# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
+# LLNL-CODE-647188
+#
+# For details, see https://github.com/spack/spack
+# Please also see the NOTICE and LICENSE files for our notice and the LGPL.
+#
+# This program is free software; you can redistribute it and/or modify
+# it under the terms of the GNU Lesser General Public License (as
+# published by the Free Software Foundation) version 2.1, February 1999.
+#
+# This program is distributed in the hope that it will be useful, but
+# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
+# conditions of the GNU Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with this program; if not, write to the Free Software
+# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
+##############################################################################
+
+from spack import *
+
+
+class Siesta(Package):
+    """SIESTA performs electronic structure calculations and ab initio molecular
+       dynamics simulations of molecules and solids."""
+
+    homepage = "https://departments.icmab.es/leem/siesta/"
+    url      = "https://launchpad.net/siesta/4.0/4.0.1/+download/siesta-4.0.1.tar.gz"
+
+    version('4.0.1', '5cb60ce068f2f6e84fa9184ffca94c08')
+
+    depends_on('mpi')
+    depends_on('blas')
+    depends_on('lapack')
+    depends_on('scalapack')
+
+    phases = ['configure', 'build', 'install']
+
+    def configure(self, spec, prefix):
+        sh = which('sh')
+        configure_args = ['--enable-mpi',
+                          '--with-blas=%s' % spec['blas'].libs,
+                          '--with-lapack=%s' % spec['lapack'].libs,
+                          # need to include BLAS below because Intel MKL's
+                          # BLACS depends on BLAS, otherwise the compiler
+                          # test fails
+                          '--with-blacs=%s' % (spec['scalapack'].libs +
+                                               spec['blas'].libs),
+                          '--with-scalapack=%s' % spec['scalapack'].libs,
+                          # need to specify MPIFC explicitly below, otherwise
+                          # Intel's mpiifort is not found
+                          'MPIFC=%s' % spec['mpi'].mpifc
+                          ]
+        with working_dir('Obj'):
+            sh('../Src/configure', *configure_args)
+            sh('../Src/obj_setup.sh')
+        with working_dir('Obj_trans', create=True):
+            sh('../Src/configure', *configure_args)
+            sh('../Src/obj_setup.sh')
+
+    def build(self, spec, prefix):
+        with working_dir('Obj'):
+            make(parallel=False)
+        with working_dir('Obj_trans'):
+            make('transiesta', parallel=False)
+
+    def install(self, spec, prefix):
+        mkdir(prefix.bin)
+        with working_dir('Obj'):
+            install('siesta', prefix.bin)
+        with working_dir('Obj_trans'):
+            install('transiesta', prefix.bin)