84bc1d6654
* openblas: enable parallel builds * cp2k: enable parallel builds * cp2k: fix building on multilib/Suse distros use the actual directory path where files where installed to instead of the default prefix+'/lib' * cp2k: ensure we have a non-header-only libxsmm * openblas: disable max num CPU detection on virtualized build * cp2k: install data and set compiled-in DATA_DIR * cp2k: make libxc an optional dependency (enabled by default) * cp2k: link libint statically * cp2k: declare statically linked library deps as type=build * cp2k: add support for PGI compiler * cp2k: rename smm=none to smm=blas for clarification * cp2k: blacklist unsupported compilers * cp2k: mark wannier90 a build-time dep since statically linked * cp2k: make pexsi and elpa optional * cp2k: add support for v6.1 * libxc: add version 4.2.3 * cp2k: use pkg-config to link properly to libxsmm * cp2k: fix OpenMP support by making it explicit Previously, CP2K accepted threaded ELPA or BLAS, leading to #(CPU) processes being spawned even though no explicit OpenMP was requested. Now the `popt` variant should truly be thread free while the `psmp` variant uses threads also internally. * cp2k: source tarballs moved to GitHub
101 lines
3.7 KiB
Python
101 lines
3.7 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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from spack import *
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class Libxc(AutotoolsPackage):
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"""Libxc is a library of exchange-correlation functionals for
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density-functional theory."""
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homepage = "http://www.tddft.org/programs/octopus/wiki/index.php/Libxc"
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url = "http://www.tddft.org/programs/octopus/down.php?file=libxc/libxc-2.2.2.tar.gz"
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version('4.2.3', '6176ac7edf234425d973903f82199350')
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version('3.0.0', '8227fa3053f8fc215bd9d7b0d36de03c')
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version('2.2.2', 'd9f90a0d6e36df6c1312b6422280f2ec')
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version('2.2.1', '38dc3a067524baf4f8521d5bb1cd0b8f')
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def url_for_version(self, version):
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if version < Version('3.0.0'):
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return ("http://www.tddft.org/programs/octopus/"
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"down.php?file=libxc/libxc-{0}.tar.gz"
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.format(version))
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return ("http://www.tddft.org/programs/octopus/"
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"down.php?file=libxc/{0}/libxc-{0}.tar.gz"
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.format(version))
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@property
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def libs(self):
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"""Libxc can be queried for the following parameters:
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- "static": returns the static library version of libxc
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(by default the shared version is returned)
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:return: list of matching libraries
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"""
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query_parameters = self.spec.last_query.extra_parameters
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libraries = ['libxc']
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# Libxc installs both shared and static libraries.
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# If a client ask for static explicitly then return
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# the static libraries
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shared = ('static' not in query_parameters)
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# Libxc has a fortran90 interface: give clients the
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# possibility to query for it
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if 'fortran' in query_parameters:
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if self.version < Version('4.0.0'):
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libraries = ['libxcf90'] + libraries
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else: # starting from version 4 there is also a stable f03 iface
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libraries = ['libxcf90', 'libxcf03'] + libraries
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return find_libraries(
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libraries, root=self.prefix, shared=shared, recursive=True
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)
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def setup_environment(self, spack_env, run_env):
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optflags = '-O2'
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if self.compiler.name == 'intel':
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# Optimizations for the Intel compiler, suggested by CP2K
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#
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# Note that not every lowly login node has advanced CPUs:
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#
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# $ icc -xAVX -axCORE-AVX2 -ipo hello.c
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# $ ./a.out
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# Please verify that both the operating system and the \
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# processor support Intel(R) AVX instructions.
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#
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# NB: The same flags are applied in:
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# - ../libint/package.py
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#
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# Related:
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# - ../fftw/package.py variants: simd, fma
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# - ../c-blosc/package.py variant: avx2
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# - ../r-rcppblaze/package.py AVX* in "info" but not in code?
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# - ../openblas/package.py variants: cpu_target!?!
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# - ../cp2k/package.py
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#
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# Documentation at:
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# https://software.intel.com/en-us/cpp-compiler-18.0-developer-guide-and-reference-ax-qax
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#
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optflags += ' -xSSE4.2 -axAVX,CORE-AVX2 -ipo'
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if which('xiar'):
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spack_env.set('AR', 'xiar')
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spack_env.append_flags('CFLAGS', optflags)
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spack_env.append_flags('FCFLAGS', optflags)
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def configure_args(self):
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args = ['--enable-shared']
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return args
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def check(self):
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# libxc provides a testsuite, but many tests fail
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# http://www.tddft.org/pipermail/libxc/2013-February/000032.html
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pass
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