eea786f4e8
- remove the old LGPL license headers from all files in Spack - add SPDX headers to all files - core and most packages are (Apache-2.0 OR MIT) - a very small number of remaining packages are LGPL-2.1-only
112 lines
3.9 KiB
Python
112 lines
3.9 KiB
Python
# Copyright 2013-2018 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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import inspect
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import os.path
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from spack import *
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class Pexsi(MakefilePackage):
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"""The PEXSI library is written in C++, and uses message passing interface
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(MPI) to parallelize the computation on distributed memory computing
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systems and achieve scalability on more than 10,000 processors.
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The Pole EXpansion and Selected Inversion (PEXSI) method is a fast
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method for electronic structure calculation based on Kohn-Sham density
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functional theory. It efficiently evaluates certain selected elements
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of matrix functions, e.g., the Fermi-Dirac function of the KS Hamiltonian,
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which yields a density matrix. It can be used as an alternative to
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diagonalization methods for obtaining the density, energy and forces
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in electronic structure calculations.
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"""
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homepage = 'https://math.berkeley.edu/~linlin/pexsi/index.html'
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url = 'https://math.berkeley.edu/~linlin/pexsi/download/pexsi_v0.9.0.tar.gz'
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# version('1.0', '4600b03e235935fe623acf500df0edfa')
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version('0.10.2', '012f6800098671ec39c2ed7b38935e27')
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version('0.9.2', '0ce491a3a922d271c4edf9b20aa93076')
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version('0.9.0', '0c1a2de891ba1445dfc184b2fa270ed8')
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depends_on('parmetis')
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depends_on('superlu-dist@3.3:3.999', when='@:0.9.0')
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depends_on('superlu-dist@4.3:4.999', when='@0.9.2')
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depends_on('superlu-dist@5.1.2:5.3.999', when='@0.10.2:')
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variant(
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'fortran', default=False, description='Builds the Fortran interface'
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)
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parallel = False
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def edit(self, spec, prefix):
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substitutions = [
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('@MPICC', self.spec['mpi'].mpicc),
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('@MPICXX_LIB', self.spec['mpi:cxx'].libs.joined()),
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('@MPICXX', self.spec['mpi'].mpicxx),
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('@MPIFC', self.spec['mpi'].mpifc),
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('@RANLIB', 'ranlib'),
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('@PEXSI_STAGE', self.stage.source_path),
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('@SUPERLU_PREFIX', self.spec['superlu-dist'].prefix),
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('@METIS_PREFIX', self.spec['metis'].prefix),
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('@PARMETIS_PREFIX', self.spec['parmetis'].prefix),
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('@LAPACK_PREFIX', self.spec['lapack'].prefix),
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('@BLAS_PREFIX', self.spec['blas'].prefix),
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('@LAPACK_LIBS', self.spec['lapack'].libs.joined()),
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('@BLAS_LIBS', self.spec['blas'].libs.joined()),
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# FIXME : what to do with compiler provided libraries ?
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('@STDCXX_LIB', ' '.join(self.compiler.stdcxx_libs))
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]
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if '@0.9.2' in self.spec:
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substitutions.append(
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('@FLDFLAGS', '-Wl,--allow-multiple-definition')
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)
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else:
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substitutions.append(
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('@FLDFLAGS', '')
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)
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template = join_path(
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os.path.dirname(inspect.getmodule(self).__file__),
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'make.inc'
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)
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makefile = join_path(
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self.stage.source_path,
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'make.inc'
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)
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copy(template, makefile)
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for key, value in substitutions:
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filter_file(key, value, makefile)
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def build(self, spec, prefix):
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super(Pexsi, self).build(spec, prefix)
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if '+fortran' in self.spec:
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make('-C', 'fortran')
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def install(self, spec, prefix):
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# 'make install' does not exist, despite what documentation says
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mkdirp(self.prefix.lib)
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install(
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join_path(self.stage.source_path, 'src', 'libpexsi_linux.a'),
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join_path(self.prefix.lib, 'libpexsi.a')
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)
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install_tree(
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join_path(self.stage.source_path, 'include'),
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self.prefix.include
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)
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# fortran "interface"
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if '+fortran' in self.spec:
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install_tree(
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join_path(self.stage.source_path, 'fortran'),
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join_path(self.prefix, 'fortran')
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)
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