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Diffstat (limited to 'var/spack/repos/builtin/packages/quantum-espresso/package.py')
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1 files changed, 175 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/quantum-espresso/package.py b/var/spack/repos/builtin/packages/quantum-espresso/package.py new file mode 100644 index 0000000000..96bdda65e2 --- /dev/null +++ b/var/spack/repos/builtin/packages/quantum-espresso/package.py @@ -0,0 +1,175 @@ +############################################################################## +# Copyright (c) 2013-2018, 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 +############################################################################## +import glob +import os.path + +from spack import * + + +class QuantumEspresso(Package): + """Quantum-ESPRESSO is an integrated suite of Open-Source computer codes + for electronic-structure calculations and materials modeling at the + nanoscale. It is based on density-functional theory, plane waves, and + pseudopotentials. + """ + + homepage = 'http://quantum-espresso.org' + url = 'https://github.com/QEF/q-e/archive/qe-5.3.tar.gz' + + version( + '6.2.0', + '972176a58d16ae8cf0c9a308479e2b97', + url='https://github.com/QEF/q-e/archive/qe-6.2.0.tar.gz' + ) + + version( + '6.1.0', + '3fe861dcb5f6ec3d15f802319d5d801b', + url='https://github.com/QEF/q-e/archive/qe-6.1.0.tar.gz' + ) + + version( + '5.4.0', + '085f7e4de0952e266957bbc79563c54e', + url='https://github.com/QEF/q-e/archive/qe-5.4.tar.gz' + ) + + version( + '5.3.0', + 'be3f8778e302cffb89258a5f936a7592', + url='https://github.com/QEF/q-e/archive/qe-5.3.tar.gz' + ) + + variant('mpi', default=True, description='Builds with mpi support') + variant('openmp', default=False, description='Enables openMP support') + variant('scalapack', default=True, description='Enables scalapack support') + variant('elpa', default=True, description='Uses elpa as an eigenvalue solver') + + # Support for HDF5 has been added starting in version 6.1.0 and is + # still experimental, therefore we default to False for the variant + variant('hdf5', default=False, description='Builds with HDF5 support') + + depends_on('blas') + depends_on('lapack') + depends_on('mpi', when='+mpi') + depends_on('scalapack', when='+scalapack+mpi') + + depends_on('fftw+mpi', when='+mpi') + depends_on('fftw~mpi', when='~mpi') + depends_on('elpa+openmp', when='+elpa+openmp') + depends_on('elpa~openmp', when='+elpa~openmp') + depends_on('hdf5', when='+hdf5') + + 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( + '+scalapack', + when='~mpi', + msg='scalapack is a parallel library and needs MPI support' + ) + + conflicts( + '+elpa', + when='~mpi', + msg='elpa is a parallel library and needs MPI support' + ) + + # Elpa is formally supported by @:5.4.0, but QE configure searches + # for it in the wrong folders (or tries to download it within + # the build directory). Instead of patching Elpa to provide the + # folder QE expects as a link, we issue a conflict here. + conflicts('+elpa', when='@:5.4.0') + conflicts('+hdf5', when='@:5.4.0') + + # Spurious problems running in parallel the Makefile + # generated by the configure + parallel = False + + def install(self, spec, prefix): + + prefix_path = prefix.bin if '@:5.4.0' in spec else prefix + options = ['-prefix={0}'.format(prefix_path)] + + if '+mpi' in spec: + options.append('--enable-parallel=yes') + else: + options.append('--enable-parallel=no') + + if '+openmp' in spec: + options.append('--enable-openmp') + + if '+scalapack' in spec: + scalapack_option = 'intel' if '^intel-mkl' in spec else 'yes' + options.append('--with-scalapack={0}'.format(scalapack_option)) + + if '+elpa' in spec: + + # Spec for elpa + elpa = spec['elpa'] + + # Find where the Fortran module resides + elpa_module = find(elpa.prefix, 'elpa.mod') + + # Compute the include directory from there: versions + # of espresso prior to 6.1 requires -I in front of the directory + elpa_include = '' if '@6.1:' in spec else '-I' + elpa_include += os.path.dirname(elpa_module[0]) + + options.extend([ + '--with-elpa-include={0}'.format(elpa_include), + '--with-elpa-lib={0}'.format(elpa.libs[0]) + ]) + + if '+hdf5' in spec: + options.append('--with-hdf5={0}'.format(spec['hdf5'].prefix)) + + # Add a list of directories to search + search_list = [] + for dependency_spec in spec.dependencies(): + search_list.extend([ + dependency_spec.prefix.lib, + dependency_spec.prefix.lib64 + ]) + + search_list = " ".join(search_list) + + options.extend([ + 'LIBDIRS={0}'.format(search_list), + 'F90={0}'.format(env['SPACK_FC']), + 'CC={0}'.format(env['SPACK_CC']) + ]) + + configure(*options) + + make('all') + + if 'platform=darwin' in spec: + mkdirp(prefix.bin) + for filename in glob.glob("bin/*.x"): + install(filename, prefix.bin) + else: + make('install') |