yambo: added new package (#7301)

var/spack/repos/builtin/packages/espresso/package.py

@@ -71,8 +71,8 @@ class Espresso(Package):
     depends_on('elpa~openmp', when='+elpa~openmp')
     depends_on('hdf5', when='+hdf5')
 
-    patch('dspev_drv_elpa.patch', when='@6.1 ^elpa@2016.05.004')
+    patch('dspev_drv_elpa.patch', when='@6.1+elpa ^elpa@2016.05.004')
-    patch('dspev_drv_elpa.patch', when='@6.1 ^elpa@2016.05.003')
+    patch('dspev_drv_elpa.patch', when='@6.1+elpa ^elpa@2016.05.003')
 
     # We can't ask for scalapack or elpa if we don't want MPI
     conflicts(

var/spack/repos/builtin/packages/yambo/package.py

@@ -0,0 +1,169 @@
+##############################################################################
+# Copyright (c) 2013-2016, 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/llnl/spack
+# Please also see the LICENSE file 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 Yambo(AutotoolsPackage):
+    """Yambo is a FORTRAN/C code for Many-Body calculations in solid
+    state and molecular physics.
+
+    Yambo relies on the Kohn-Sham wavefunctions generated by two DFT
+    public codes: abinit, and PWscf. The code was originally developed
+    in the Condensed Matter Theoretical Group of the Physics Department
+    at the University of Rome "Tor Vergata" by Andrea Marini. Previous
+    to its release under the GPL license, yambo was known as SELF.
+    """
+
+    homepage = "http://www.yambo-code.org/index.php"
+    url = "https://github.com/yambo-code/yambo/archive/4.1.3.tar.gz"
+
+    version('4.2.1', '99027014192c0f0f4b5d9b48414ad85d')
+    version('4.2.0', '0cbb4d7c9790596d163ebe872d95bd30')
+
+    variant('dp', default=False, description='Enable double precision')
+    variant(
+        'profile',
+        values=('time', 'memory'),
+        default='',
+        description='Activate profiling of specific sections',
+        multi=True
+    )
+
+    variant(
+        'io',
+        values=('iotk', 'etsf-io'),
+        default='',
+        description='Activate support for different io formats (requires network access)',  # noqa
+        multi=True
+    )
+
+    # MPI + OpenMP parallelism
+    variant('mpi', default=True, description='Enable MPI support')
+    variant('openmp', default=False, description='Enable OpenMP support')
+
+    depends_on('blas')
+    depends_on('lapack')
+
+    # MPI dependencies are forced, until we have proper forwarding of variants
+    #
+    # Note that yambo is used as an application, and not linked as a library,
+    # thus there will be no case where another package pulls-in e.g. netcdf+mpi
+    # and wants to depend on yambo~mpi.
+    depends_on('mpi', when='+mpi')
+    depends_on('netcdf+mpi', when='+mpi')
+    depends_on('hdf5+mpi', when='+mpi')
+    depends_on('fftw+mpi', when='+mpi')
+    depends_on('scalapack', when='+mpi')
+
+    depends_on('netcdf~mpi', when='~mpi')
+    depends_on('hdf5~mpi', when='~mpi')
+    depends_on('fftw~mpi', when='~mpi')
+
+    depends_on('hdf5+fortran')
+    depends_on('netcdf')
+    depends_on('netcdf-fortran')
+    depends_on('libxc@2.0.3:')
+
+    build_targets = ['all']
+
+    parallel = False
+
+    # The configure in the package has the string 'cat config/report'
+    # hard-coded, which causes a failure at configure time due to the
+    # current working directory in Spack. Fix this by using the absolute
+    # path to the file.
+    @run_before('configure')
+    def filter_configure(self):
+        report_abspath = join_path(self.build_directory, 'config', 'report')
+        filter_file('config/report', report_abspath, 'configure')
+
+    def enable_or_disable_time(self, activated):
+        return '--enable-time-profile' if activated else '--disable-time-profile'  # noqa: E501
+
+    def enable_or_disable_memory(self, activated):
+        return '--enable-memory-profile' if activated else '--disable-memory-profile'  # noqa: E501
+
+    def enable_or_disable_openmp(self, activated):
+        return '--enable-open-mp' if activated else '--disable-open-mp'
+
+    def configure_args(self):
+
+        args = [
+            # As of version 4.2.1 there are hard-coded paths that make
+            # the build process fail if the target prefix is not the
+            # configure directory
+            '--prefix={0}'.format(self.stage.source_path),
+            '--disable-keep-objects',
+            '--with-editor=none'
+        ]
+        spec = self.spec
+
+        # Double precision
+        args.extend(self.enable_or_disable('dp'))
+
+        # Application profiling
+        args.extend(self.enable_or_disable('profile'))
+
+        # MPI + threading
+        args.extend(self.enable_or_disable('mpi'))
+        args.extend(self.enable_or_disable('openmp'))
+
+        # LAPACK
+        if '+mpi' in spec:
+            args.append('--with-scalapack-libs={0}'.format(
+                spec['scalapack'].libs +
+                spec['lapack'].libs +
+                spec['blas'].libs
+            ))
+
+        args.extend([
+            '--with-blas-libs={0}'.format(spec['blas'].libs),
+            '--with-lapack-libs={0}'.format(spec['lapack'].libs)
+        ])
+
+        # Netcdf
+        args.extend([
+            '--enable-netcdf-hdf5',
+            '--enable-hdf5-compression',
+            '--with-hdf5-libs={0}'.format(spec['hdf5'].libs),
+            '--with-netcdf-path={0}'.format(spec['netcdf'].prefix),
+            '--with-netcdff-path={0}'.format(spec['netcdf-fortran'].prefix)
+        ])
+
+        args.extend(self.enable_or_disable('io'))
+
+        # Other dependencies
+        args.append('--with-fft-path={0}'.format(spec['fftw'].prefix))
+        args.append('--with-libxc-path={0}'.format(spec['libxc'].prefix))
+
+        return args
+
+    def install(self, spec, prefix):
+        # As of version 4.2.1 an 'install' target is advertized,
+        # but not present
+        install_tree('bin', prefix.bin)
+        install_tree('lib', prefix.lib)
+        install_tree('include', prefix.include)
+        install_tree('driver', prefix.driver)