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Diffstat (limited to 'var/spack/repos/builtin/packages/bigdft-spred/package.py')
-rw-r--r-- | var/spack/repos/builtin/packages/bigdft-spred/package.py | 107 |
1 files changed, 107 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/bigdft-spred/package.py b/var/spack/repos/builtin/packages/bigdft-spred/package.py new file mode 100644 index 0000000000..10a4cbac9c --- /dev/null +++ b/var/spack/repos/builtin/packages/bigdft-spred/package.py @@ -0,0 +1,107 @@ +# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other +# Spack Project Developers. See the top-level COPYRIGHT file for details. +# +# SPDX-License-Identifier: (Apache-2.0 OR MIT) + +from spack import * + + +class BigdftSpred(AutotoolsPackage): + """BigDFT-spred: a library for structure prediction tools, + that is compiled on top of BigDFT routines.""" + + homepage = "https://bigdft.org/" + url = "https://gitlab.com/l_sim/bigdft-suite/-/archive/1.9.2/bigdft-suite-1.9.2.tar.gz" + git = "https://gitlab.com/l_sim/bigdft-suite.git" + + version('develop', branch='devel') + version('1.9.2', sha256='dc9e49b68f122a9886fa0ef09970f62e7ba21bb9ab1b86be9b7d7e22ed8fbe0f') + version('1.9.1', sha256='3c334da26d2a201b572579fc1a7f8caad1cbf971e848a3e10d83bc4dc8c82e41') + version('1.9.0', sha256='4500e505f5a29d213f678a91d00a10fef9dc00860ea4b3edf9280f33ed0d1ac8') + version('1.8.3', sha256='f112bb08833da4d11dd0f14f7ab10d740b62bc924806d77c985eb04ae0629909') + version('1.8.2', sha256='042e5a3b478b1a4c050c450a9b1be7bcf8e13eacbce4759b7f2d79268b298d61') + version('1.8.1', sha256='e09ff0ba381f6ffbe6a3c0cb71db5b73117874beb41f22a982a7e5ba32d018b3') + + variant('mpi', default=True, description='Enable MPI support') + variant('openmp', default=True, description='Enable OpenMP support') + variant('scalapack', default=True, description='Enable SCALAPACK support') + + depends_on('python@:2.8', type=('build', 'run'), when="@:1.8.3") + depends_on('python@3.0:', type=('build', 'run'), when="@1.9.0:") + depends_on('python@3.0:', type=('build', 'run'), when="@develop") + + depends_on('blas') + depends_on('lapack') + depends_on('py-pyyaml') + depends_on('mpi', when='+mpi') + depends_on('scalapack', when='+scalapack') + + for vers in ['1.8.1', '1.8.2', '1.8.3', '1.9.0', '1.9.1', '1.9.2', 'develop']: + depends_on('bigdft-futile@{0}'.format(vers), when='@{0}'.format(vers)) + depends_on('bigdft-psolver@{0}'.format(vers), when='@{0}'.format(vers)) + depends_on('bigdft-core@{0}'.format(vers), when='@{0}'.format(vers)) + + phases = ['autoreconf', 'configure', 'build', 'install'] + + build_directory = "spred" + + def autoreconf(self, spec, prefix): + autoreconf = which('autoreconf') + + with working_dir(self.build_directory): + autoreconf('-fi') + + def configure_args(self): + spec = self.spec + prefix = self.prefix + + python_version = spec['python'].version.up_to(2) + pyyaml = join_path(spec['py-pyyaml'].prefix.lib, + 'python{0}'.format(python_version)) + + openmp_flag = [] + if '+openmp' in spec: + openmp_flag.append(self.compiler.openmp_flag) + + linalg = [] + if '+scalapack' in spec: + linalg.append(spec['scalapack'].libs.ld_flags) + linalg.append(spec['lapack'].libs.ld_flags) + linalg.append(spec['blas'].libs.ld_flags) + + args = [ + "FCFLAGS=%s" % " ".join(openmp_flag), + "--with-ext-linalg=%s" % " ".join(linalg), + "--with-pyyaml-path=%s" % pyyaml, + "--with-futile-libs=%s" % spec['bigdft-futile'].prefix.lib, + "--with-futile-incs=%s" % spec['bigdft-futile'].headers.include_flags, + "--with-psolver-libs=%s" % spec['bigdft-psolver'].prefix.lib, + "--with-psolver-incs=%s" % spec['bigdft-psolver'].headers.include_flags, + "--with-core-libs=%s" % spec['bigdft-core'].prefix.lib, + "--with-core-incs=%s" % spec['bigdft-core'].headers.include_flags, + "--with-moduledir=%s" % prefix.include, + "--prefix=%s" % prefix, + ] + + if '+mpi' in spec: + args.append("CC=%s" % spec['mpi'].mpicc) + args.append("CXX=%s" % spec['mpi'].mpicxx) + args.append("FC=%s" % spec['mpi'].mpifc) + args.append("F90=%s" % spec['mpi'].mpifc) + args.append("F77=%s" % spec['mpi'].mpif77) + else: + args.append("--disable-mpi") + + if '+openmp' in spec: + args.append("--with-openmp") + else: + args.append("--without-openmp") + + return args + + @property + def libs(self): + shared = "+shared" in self.spec + return find_libraries( + 'libspred-*', root=self.prefix, shared=shared, recursive=True + ) |