183 lines
7.1 KiB
Python
183 lines
7.1 KiB
Python
##############################################################################
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# Copyright (c) 2013-2017, 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/spack/spack
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# Please also see the NOTICE and LICENSE files 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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#
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# Author: Matteo Giantomassi <matteo.giantomassiNOSPAM AT uclouvain.be>
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# Date: October 11, 2016
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from spack import *
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class Abinit(AutotoolsPackage):
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"""ABINIT is a package whose main program allows one to find the total
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energy, charge density and electronic structure of systems made of
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electrons and nuclei (molecules and periodic solids) within
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Density Functional Theory (DFT), using pseudopotentials and a planewave
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or wavelet basis.
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ABINIT also includes options to optimize the geometry according to the
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DFT forces and stresses, or to perform molecular dynamics
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simulations using these forces, or to generate dynamical matrices,
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Born effective charges, and dielectric tensors, based on Density-Functional
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Perturbation Theory, and many more properties. Excited states can be
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computed within the Many-Body Perturbation Theory (the GW approximation and
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the Bethe-Salpeter equation), and Time-Dependent Density Functional Theory
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(for molecules). In addition to the main ABINIT code, different utility
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programs are provided.
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"""
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homepage = 'http://www.abinit.org'
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url = 'https://www.abinit.org/sites/default/files/packages/abinit-8.6.3.tar.gz'
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version('8.6.3', '6c34d2cec0cf0008dd25b8ec1b6d3ee8')
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version('8.2.2', '5f25250e06fdc0815c224ffd29858860')
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# Versions before 8.0.8b are not supported.
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version('8.0.8b', 'abc9e303bfa7f9f43f95598f87d84d5d')
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variant('mpi', default=True,
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description='Builds with MPI support. Requires MPI2+')
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variant('openmp', default=False,
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description='Enables OpenMP threads. Use threaded FFTW3')
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variant('scalapack', default=False,
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description='Enables scalapack support. Requires MPI')
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# variant('elpa', default=False,
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# description='Uses elpa instead of scalapack. Requires MPI')
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# TODO: To be tested.
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# It was working before the last `git pull` but now all tests crash.
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# For the time being, the default is netcdf3 and the internal fallbacks
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# FIXME: rename (trio?) and use multivalued variants to cover
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# --with-trio-flavor={netcdf, none}
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# Note that Abinit@8: does not support etsf_io anymore because it is not
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# compatible with HDF5 and MPI-IO
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variant('hdf5', default=False,
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description='Enables HDF5+Netcdf4 with MPI. WARNING: experimental')
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# Add dependencies
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# currently one cannot forward options to virtual packages, see #1712.
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# depends_on('blas', when='~openmp')
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# depends_on('blas+openmp', when='+openmp')
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depends_on('blas')
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depends_on('lapack')
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# Require MPI2+
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depends_on('mpi@2:', when='+mpi')
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depends_on('scalapack', when='+scalapack+mpi')
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# depends_on('elpa~openmp', when='+elpa+mpi~openmp')
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# depends_on('elpa+openmp', when='+elpa+mpi+openmp')
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depends_on('fftw+float', when='~openmp')
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depends_on('fftw+float+openmp', when='+openmp')
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depends_on('netcdf-fortran', when='+hdf5')
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depends_on('hdf5+mpi', when='+mpi+hdf5') # required for NetCDF-4 support
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# pin libxc version
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depends_on("libxc@2.2.2")
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# Cannot ask for +scalapack if it does not depend on MPI
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conflicts('+scalapack', when='~mpi')
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# Elpa is a substitute for scalapack and needs mpi
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# conflicts('+elpa', when='~mpi')
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# conflicts('+elpa', when='+scalapack')
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def configure_args(self):
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spec = self.spec
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options = []
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oapp = options.append
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if '+mpi' in spec:
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# MPI version:
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# let the configure script auto-detect MPI support from mpi_prefix
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oapp('--with-mpi-prefix={0}'.format(spec['mpi'].prefix))
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oapp('--enable-mpi=yes')
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oapp('--enable-mpi-io=yes')
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# Activate OpenMP in Abinit Fortran code.
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if '+openmp' in spec:
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oapp('--enable-openmp=yes')
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# BLAS/LAPACK/SCALAPACK-ELPA
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linalg = spec['lapack'].libs + spec['blas'].libs
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if '+scalapack' in spec:
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oapp('--with-linalg-flavor=custom+scalapack')
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linalg = spec['scalapack'].libs + linalg
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# elif '+elpa' in spec:
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else:
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oapp('--with-linalg-flavor=custom')
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oapp('--with-linalg-libs={0}'.format(linalg.ld_flags))
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# FFTW3: use sequential or threaded version if +openmp
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fftflavor, fftlibs = 'fftw3', '-lfftw3 -lfftw3f'
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if '+openmp' in spec:
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fftflavor = 'fftw3-threads'
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fftlibs = '-lfftw3_omp -lfftw3 -lfftw3f'
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options.extend([
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'--with-fft-flavor=%s' % fftflavor,
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'--with-fft-incs=-I%s' % spec['fftw'].prefix.include,
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'--with-fft-libs=-L%s %s' % (spec['fftw'].prefix.lib, fftlibs),
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])
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oapp('--with-dft-flavor=atompaw+libxc')
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# LibXC library
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libxc = spec['libxc:fortran']
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options.extend([
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'with_libxc_incs={0}'.format(libxc.headers.cpp_flags),
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'with_libxc_libs={0}'.format(libxc.libs.ld_flags + ' -lm')
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])
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# Netcdf4/HDF5
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if '+hdf5' in spec:
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oapp('--with-trio-flavor=netcdf')
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# Since version 8, Abinit started to use netcdf4 + hdf5 and we have
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# to link with the high level HDF5 library
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hdf5 = spec['hdf5:hl']
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netcdff = spec['netcdf-fortran:shared']
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options.extend([
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'--with-netcdf-incs={0}'.format(netcdff.headers.cpp_flags),
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'--with-netcdf-libs={0}'.format(
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netcdff.libs.ld_flags + ' ' + hdf5.libs.ld_flags
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),
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])
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else:
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# In Spack we do our best to avoid building any internally provided
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# dependencies, such as netcdf3 in this case.
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oapp('--with-trio-flavor=none')
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return options
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def check(self):
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"""This method is called after the build phase if tests have been
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explicitly activated by user.
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"""
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make('check')
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make('tests_in')
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