From 8e6fe883eb4a13d51245f3398c7c7e93dc9f06f7 Mon Sep 17 00:00:00 2001 From: Rémi Lacroix Date: Sun, 2 Aug 2020 16:55:08 +0200 Subject: Octopus: Add support for version 10.0. (#17782) * Octopus: Add support for version 10.0. Fix compilation when using the MKL as a provider for BLAS/LAPACK. Octopus will now detect that the MKL also provides the FFTW API and will refuse to compile when both the FFTW library and the MKL are given to the configure script. * Octopus: Add supported version range for libxc. --- .../repos/builtin/packages/octopus/package.py | 29 +++++++++++++++++++--- 1 file changed, 26 insertions(+), 3 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/octopus/package.py b/var/spack/repos/builtin/packages/octopus/package.py index bed1c1a256..b4cac8fbd5 100644 --- a/var/spack/repos/builtin/packages/octopus/package.py +++ b/var/spack/repos/builtin/packages/octopus/package.py @@ -4,6 +4,7 @@ # SPDX-License-Identifier: (Apache-2.0 OR MIT) from spack import * +import llnl.util.tty as tty class Octopus(Package): @@ -13,6 +14,7 @@ class Octopus(Package): homepage = "https://octopus-code.org/" url = "http://octopus-code.org/down.php?file=6.0/octopus-6.0.tar.gz" + version('10.0', sha256='ccf62200e3f37911bfff6d127ebe74220996e9c09383a10b1420c81d931dcf23') version('7.3', sha256='ad843d49d4beeed63e8b9a2ca6bfb2f4c5a421f13a4f66dc7b02f6d6a5c4d742') version('6.0', sha256='4a802ee86c1e06846aa7fa317bd2216c6170871632c9e03d020d7970a08a8198') version('5.0.1', sha256='3423049729e03f25512b1b315d9d62691cd0a6bd2722c7373a61d51bfbee14e0') @@ -31,9 +33,13 @@ class Octopus(Package): depends_on('blas') depends_on('gsl@1.9:') depends_on('lapack') - depends_on('libxc') + depends_on('libxc@2:2.99', when='@:5.99') + depends_on('libxc@2:3.99', when='@6:7.99') + depends_on('libxc@2:4.99', when='@8:9.99') + depends_on('libxc@3:5.0.0', when='@10.0') depends_on('mpi') - depends_on('fftw@3:+mpi+openmp') + depends_on('fftw@3:+mpi+openmp', when='@:9.99') + depends_on('fftw-api@3:', when='@10.0:') depends_on('metis@5:', when='+metis') depends_on('parmetis', when='+parmetis') depends_on('scalapack', when='+scalapack') @@ -57,8 +63,25 @@ class Octopus(Package): 'CC=%s' % spec['mpi'].mpicc, 'FC=%s' % spec['mpi'].mpifc, '--enable-mpi', - '--with-fftw-prefix==%s' % spec['fftw'].prefix, ]) + if '^fftw' in spec: + args.extend([ + '--with-fftw-prefix=%s' % spec['fftw'].prefix, + ]) + elif '^mkl' in spec: + # As of version 10.0, Octopus depends on fftw-api instead + # of FFTW. If FFTW is not in the dependency tree, then + # it ought to be MKL as it is currently the only providers + # available for fftw-api. + args.extend([ + 'FCFLAGS_FFTW=-I%s' % spec['mkl'].prefix.include.fftw + ]) + else: + # To be foolproof, fail with a proper error message + # if neither FFTW nor MKL are in the dependency tree. + tty.die('Unsupported "fftw-api" provider, ' + 'currently only FFTW and MKL are supported.\n' + "Please report this issue on Spack's repository.") if '+metis' in spec: args.extend([ '--with-metis-prefix=%s' % spec['metis'].prefix, -- cgit v1.2.3-70-g09d2