yambo: added new package (#7301)
This commit is contained in:
Massimiliano Culpo
GitHub
parent
dba0c9ab6b
commit
72c270419f
2 changed files with 171 additions and 2 deletions
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@ -71,8 +71,8 @@ class Espresso(Package):
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depends_on('elpa~openmp', when='+elpa~openmp')
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depends_on('hdf5', when='+hdf5')
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patch('dspev_drv_elpa.patch', when='@6.1 ^elpa@2016.05.004')
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patch('dspev_drv_elpa.patch', when='@6.1 ^elpa@2016.05.003')
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patch('dspev_drv_elpa.patch', when='@6.1+elpa ^elpa@2016.05.004')
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patch('dspev_drv_elpa.patch', when='@6.1+elpa ^elpa@2016.05.003')
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# We can't ask for scalapack or elpa if we don't want MPI
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conflicts(
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169
var/spack/repos/builtin/packages/yambo/package.py
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169
var/spack/repos/builtin/packages/yambo/package.py
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@ -0,0 +1,169 @@
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##############################################################################
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# Copyright (c) 2013-2016, Lawrence Livermore National Security, LLC.
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# Produced at the Lawrence Livermore National Laboratory.
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#
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# This file is part of Spack.
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# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
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# LLNL-CODE-647188
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#
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# For details, see https://github.com/llnl/spack
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# Please also see the LICENSE file for our notice and the LGPL.
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#
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# This program is free software; you can redistribute it and/or modify
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# it under the terms of the GNU Lesser General Public License (as
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# published by the Free Software Foundation) version 2.1, February 1999.
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#
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# This program is distributed in the hope that it will be useful, but
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# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
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# conditions of the GNU Lesser General Public License for more details.
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#
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# You should have received a copy of the GNU Lesser General Public
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# License along with this program; if not, write to the Free Software
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# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
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##############################################################################
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from spack import *
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class Yambo(AutotoolsPackage):
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"""Yambo is a FORTRAN/C code for Many-Body calculations in solid
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state and molecular physics.
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Yambo relies on the Kohn-Sham wavefunctions generated by two DFT
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public codes: abinit, and PWscf. The code was originally developed
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in the Condensed Matter Theoretical Group of the Physics Department
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at the University of Rome "Tor Vergata" by Andrea Marini. Previous
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to its release under the GPL license, yambo was known as SELF.
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"""
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homepage = "http://www.yambo-code.org/index.php"
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url = "https://github.com/yambo-code/yambo/archive/4.1.3.tar.gz"
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version('4.2.1', '99027014192c0f0f4b5d9b48414ad85d')
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version('4.2.0', '0cbb4d7c9790596d163ebe872d95bd30')
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variant('dp', default=False, description='Enable double precision')
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variant(
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'profile',
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values=('time', 'memory'),
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default='',
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description='Activate profiling of specific sections',
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multi=True
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)
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variant(
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'io',
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values=('iotk', 'etsf-io'),
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default='',
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description='Activate support for different io formats (requires network access)', # noqa
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multi=True
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)
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# MPI + OpenMP parallelism
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variant('mpi', default=True, description='Enable MPI support')
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variant('openmp', default=False, description='Enable OpenMP support')
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depends_on('blas')
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depends_on('lapack')
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# MPI dependencies are forced, until we have proper forwarding of variants
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#
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# Note that yambo is used as an application, and not linked as a library,
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# thus there will be no case where another package pulls-in e.g. netcdf+mpi
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# and wants to depend on yambo~mpi.
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depends_on('mpi', when='+mpi')
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depends_on('netcdf+mpi', when='+mpi')
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depends_on('hdf5+mpi', when='+mpi')
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depends_on('fftw+mpi', when='+mpi')
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depends_on('scalapack', when='+mpi')
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depends_on('netcdf~mpi', when='~mpi')
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depends_on('hdf5~mpi', when='~mpi')
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depends_on('fftw~mpi', when='~mpi')
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depends_on('hdf5+fortran')
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depends_on('netcdf')
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depends_on('netcdf-fortran')
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depends_on('libxc@2.0.3:')
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build_targets = ['all']
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parallel = False
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# The configure in the package has the string 'cat config/report'
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# hard-coded, which causes a failure at configure time due to the
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# current working directory in Spack. Fix this by using the absolute
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# path to the file.
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@run_before('configure')
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def filter_configure(self):
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report_abspath = join_path(self.build_directory, 'config', 'report')
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filter_file('config/report', report_abspath, 'configure')
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def enable_or_disable_time(self, activated):
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return '--enable-time-profile' if activated else '--disable-time-profile' # noqa: E501
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def enable_or_disable_memory(self, activated):
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return '--enable-memory-profile' if activated else '--disable-memory-profile' # noqa: E501
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def enable_or_disable_openmp(self, activated):
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return '--enable-open-mp' if activated else '--disable-open-mp'
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def configure_args(self):
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args = [
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# As of version 4.2.1 there are hard-coded paths that make
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# the build process fail if the target prefix is not the
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# configure directory
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'--prefix={0}'.format(self.stage.source_path),
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'--disable-keep-objects',
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'--with-editor=none'
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]
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spec = self.spec
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# Double precision
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args.extend(self.enable_or_disable('dp'))
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# Application profiling
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args.extend(self.enable_or_disable('profile'))
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# MPI + threading
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args.extend(self.enable_or_disable('mpi'))
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args.extend(self.enable_or_disable('openmp'))
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# LAPACK
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if '+mpi' in spec:
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args.append('--with-scalapack-libs={0}'.format(
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spec['scalapack'].libs +
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spec['lapack'].libs +
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spec['blas'].libs
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))
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args.extend([
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'--with-blas-libs={0}'.format(spec['blas'].libs),
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'--with-lapack-libs={0}'.format(spec['lapack'].libs)
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])
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# Netcdf
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args.extend([
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'--enable-netcdf-hdf5',
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'--enable-hdf5-compression',
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'--with-hdf5-libs={0}'.format(spec['hdf5'].libs),
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'--with-netcdf-path={0}'.format(spec['netcdf'].prefix),
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'--with-netcdff-path={0}'.format(spec['netcdf-fortran'].prefix)
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])
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args.extend(self.enable_or_disable('io'))
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# Other dependencies
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args.append('--with-fft-path={0}'.format(spec['fftw'].prefix))
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args.append('--with-libxc-path={0}'.format(spec['libxc'].prefix))
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return args
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def install(self, spec, prefix):
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# As of version 4.2.1 an 'install' target is advertized,
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# but not present
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install_tree('bin', prefix.bin)
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install_tree('lib', prefix.lib)
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install_tree('include', prefix.include)
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install_tree('driver', prefix.driver)
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