1000deb5f9
This PR updates the abinit package. The underlying build system has several changes from previous versions, which are reflected in the package recipe. - added version 9.4.2 - removed commented out code - add new libxml2 variant, with dependency and conflicts - add dependency on atompaw - depend on fftw-api when ~openmp This allows other fftw implementations to be used. This PR adds MKL. - depend on netcdf explicitly - remove hdf5 variant as hdf5 is required - only use wannier90 if +mpi as the wannier90 spack package is MPI only - allow newer versions of libxc for abinit 9 - split configure options for versions before and after abinit 9 - always use MPI compiler wrappers - add patch to remove march settings for version 9 - Set conflict for fftw~openmp if abinit+openmp This allows the virtual fftw-api to be used for the dependency. If fftw is the fftw-api provider then bail if fftw~openmp is set when abinit+openmp is used. - Set conflicts for +openmp and mkl - Be explicit about +mkl for intel-parallel-studio - Add TODO entry for switching conflicts/depends_on logic
278 lines
11 KiB
Python
278 lines
11 KiB
Python
# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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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('9.4.2', sha256='d40886f5c8b138bb4aa1ca05da23388eb70a682790cfe5020ecce4db1b1a76bc')
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version('8.10.3', sha256='ed626424b4472b93256622fbb9c7645fa3ffb693d4b444b07d488771ea7eaa75')
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version('8.10.2', sha256='4ee2e0329497bf16a9b2719fe0536cc50c5d5a07c65e18edaf15ba02251cbb73')
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version('8.8.2', sha256='15216703bd56a799a249a112b336d07d733627d3756487a4b1cb48ebb625c3e7')
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version('8.6.3', sha256='82e8d071088ab8dc1b3a24380e30b68c544685678314df1213180b449c84ca65')
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version('8.2.2', sha256='e43544a178d758b0deff3011c51ef7c957d7f2df2ce8543366d68016af9f3ea1')
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# Versions before 8.0.8b are not supported.
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version('8.0.8b', sha256='37ad5f0f215d2a36e596383cb6e54de3313842a0390ce8d6b48a423d3ee25af2')
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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('wannier90', default=False,
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description='Enables the Wannier90 library')
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variant('libxml2', default=False,
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description='Enable libxml2 support, used by multibinit')
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# Add dependencies
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depends_on('atompaw')
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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('fftw-api')
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depends_on('netcdf-fortran')
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depends_on('netcdf-c+mpi', when='+mpi')
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depends_on('netcdf-c~mpi', when='~mpi')
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depends_on('hdf5+mpi', when='+mpi')
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depends_on('hdf5~mpi', when='~mpi')
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depends_on("wannier90+shared", when='+wannier90+mpi')
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# constrain libxc version
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depends_on('libxc')
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depends_on('libxc@:2', when='@:8')
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# libxml2
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depends_on('libxml2', when='@9:')
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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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# Cannot ask for +wannier90 if it does not depend on MPI
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conflicts('+wannier90', when='~mpi')
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# libxml2 needs version 9 and above
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conflicts('+libxml2', when='@:8')
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conflicts('%gcc@7:', when='@:8.8')
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conflicts('%gcc@9:', when='@:8.10')
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# need openmp threading for abinit+openmp
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# TODO: The logic here can be reversed with the new concretizer. Instead of
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# using `conflicts`, `depends_on` could be used instead.
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mkl_message = 'Need to set dependent variant to threads=openmp'
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conflicts('+openmp',
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when='^fftw~openmp',
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msg='Need to request fftw +openmp')
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conflicts('+openmp',
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when='^intel-mkl threads=none',
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msg=mkl_message)
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conflicts('+openmp',
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when='^intel-mkl threads=tbb',
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msg=mkl_message)
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conflicts('+openmp',
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when='^intel-parallel-studio +mkl threads=none',
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msg=mkl_message)
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patch('rm_march_settings.patch', when='@:8')
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patch('rm_march_settings_v9.patch', when='@9:')
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# Fix detection of Fujitsu compiler
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# Fix configure not to collect the option that causes an error
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# Fix intent(out) and unnecessary rewind to avoid compile error
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patch('fix_for_fujitsu.patch', when='%fj')
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def configure_args(self):
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spec = self.spec
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options = []
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options += self.with_or_without('libxml2')
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oapp = options.append
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if '+wannier90' in spec:
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if '@:8' in spec:
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oapp('--with-wannier90-libs=-L{0}'
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.format(spec['wannier90'].prefix.lib + ' -lwannier -lm'))
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oapp('--with-wannier90-incs=-I{0}'
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.format(spec['wannier90'].prefix.modules))
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oapp('--with-wannier90-bins={0}'
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.format(spec['wannier90'].prefix.bin))
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oapp('--enable-connectors')
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oapp('--with-dft-flavor=atompaw+libxc+wannier90')
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else:
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options.extend([
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'WANNIER90_CPPFLAGS=-I{0}'.format(
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spec['wannier90'].prefix.modules),
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'WANNIER90_LIBS=-L{0} {1}'.format(
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spec['wannier90'].prefix.lib, '-lwannier'),
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])
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else:
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if '@:8' in spec:
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oapp('--with-dft-flavor=atompaw+libxc')
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else:
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'--without-wannier90',
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if '+mpi' in spec:
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oapp('CC={0}'.format(spec['mpi'].mpicc))
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oapp('CXX={0}'.format(spec['mpi'].mpicxx))
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oapp('FC={0}'.format(spec['mpi'].mpifc))
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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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if '@:8' in spec:
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oapp('--enable-mpi=yes')
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else:
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oapp('--with-mpi')
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else:
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if '@:8' in spec:
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oapp('--enable-mpi=no')
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else:
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oapp('--without-mpi')
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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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else:
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oapp('--enable-openmp=no')
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# BLAS/LAPACK/SCALAPACK-ELPA
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linalg = spec['lapack'].libs + spec['blas'].libs
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if '^mkl' in spec:
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linalg_flavor = 'mkl'
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elif '@9:' in spec and '^openblas' in spec:
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linalg_flavor = 'openblas'
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else:
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linalg_flavor = 'custom'
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if '+scalapack' in spec:
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linalg = spec['scalapack'].libs + linalg
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if '@:8' in spec:
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linalg_flavor = 'scalapack+{0}'.format(linalg_flavor)
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if '@:8' in spec:
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oapp('--with-linalg-libs={0}'.format(linalg.ld_flags))
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else:
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oapp('LINALG_LIBS={0}'.format(linalg.ld_flags))
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oapp('--with-linalg-flavor={0}'.format(linalg_flavor))
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# FFTW3: use sequential from fftw3 or MKL
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if '@:8' in spec:
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if '+openmp' in spec:
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fftflavor, fftlibs = 'fftw3-threads', '-lfftw3_omp -lfftw3 -lfftw3f'
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options.extend([
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'--with-fft-incs={0}'.format(spec['fftw'].headers.cpp_flags),
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'--with-fft-libs=-L{0} {1}'.format(
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spec['fftw'].prefix.lib, fftlibs),
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])
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else:
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oapp('--with-fft-incs={0}'.format(spec['fftw-api'].headers.cpp_flags))
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if '^mkl' in spec:
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fftflavor = 'dfti'
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oapp('--with-fft-libs={0}'.format(spec['fftw-api'].libs.ld_flags))
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elif '^fftw' in spec:
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fftflavor, fftlibs = 'fftw3', '-lfftw3 -lfftw3f'
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oapp('--with-fft-libs=-L{0} {1}'.format(
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spec['fftw-api'].prefix.lib, fftlibs))
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else:
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if '+openmp' in spec:
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fftflavor, fftlibs = 'fftw3-threads', '-lfftw3_omp -lfftw3 -lfftw3f'
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options.extend([
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'FFTW3_CPPFLAGS={0}'.format(spec['fftw'].headers.cpp_flags),
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'FFTW3_LIBS=-L{0} {1}'.format(
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spec['fftw'].prefix.lib, fftlibs),
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])
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else:
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if '^mkl' in spec:
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fftflavor = 'dfti'
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options.extend([
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'FFT_CPPFLAGS={0}'.format(spec['fftw-api'].headers.cpp_flags),
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'FFT_LIBs={0}'.format(spec['fftw-api'].libs.ld_flags),
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])
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elif '^fftw' in spec:
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fftflavor, fftlibs = 'fftw3', '-lfftw3 -lfftw3f'
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options.extend([
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'FFTW3_CPPFLAGS={0}'.format(spec['fftw-api'].headers.cpp_flags),
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'FFTW3_LIBS=-L{0} {1}'.format(
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spec['fftw-api'].prefix.lib, fftlibs),
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])
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oapp('--with-fft-flavor={0}'.format(fftflavor))
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# LibXC library
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libxc = spec['libxc:fortran']
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if '@:8' in spec:
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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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else:
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oapp('--with-libxc={0}'.format(libxc.prefix))
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# Netcdf4/HDF5
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hdf5 = spec['hdf5:hl']
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netcdfc = spec['netcdf-c']
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netcdff = spec['netcdf-fortran:shared']
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if '@:8' 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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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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options.extend([
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'--with-netcdf={0}'.format(netcdfc.prefix),
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'--with-netcdf-fortran={0}'.format(netcdff.prefix),
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])
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if self.spec.satisfies('%fj'):
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oapp('FCFLAGS_MODDIR=-M{0}'.format(join_path(
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self.stage.source_path, 'src/mods')))
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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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