diff --git a/var/spack/repos/builtin/packages/espresso/package.py b/var/spack/repos/builtin/packages/espresso/package.py index 23014710a1..e9bd29f762 100644 --- a/var/spack/repos/builtin/packages/espresso/package.py +++ b/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@2016.05.003') + patch('dspev_drv_elpa.patch', when='@6.1+elpa ^elpa@2016.05.004') + 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( diff --git a/var/spack/repos/builtin/packages/yambo/package.py b/var/spack/repos/builtin/packages/yambo/package.py new file mode 100644 index 0000000000..246e7f9918 --- /dev/null +++ b/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)