41 lines
1.3 KiB
Python
41 lines
1.3 KiB
Python
# Copyright 2013-2020 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 Xcfun(CMakePackage):
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"""Exchange-Correlation functionals with arbitrary order derivatives."""
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homepage = "https://github.com/dftlibs/xcfun"
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url = "https://github.com/dftlibs/xcfun/archive/v2.0.0a4.tar.gz"
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git = "https://github.com/dftlibs/xcfun"
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maintainers = ['robertodr', 'bast']
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version('master', branch='master')
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version('2.0.0a6',
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sha256='a51086490890393439f98c5e3e4e1622908fe934bbc5063b1d4363cc4c15496d')
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version('pyscf', commit='355f42497a9cd17d16ae91da1f1aaaf93756ae8b')
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extends('python')
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depends_on('cmake@3.11:', type='build')
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depends_on('python@3:')
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depends_on('py-pybind11')
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depends_on('py-numpy')
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def cmake_args(self):
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spec = self.spec
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args = [
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"-DCMAKE_INSTALL_LIBDIR=lib",
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"-DPYMOD_INSTALL_LIBDIR=/python{0}/site-packages".format(
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spec["python"].version[:-1]),
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"-DXCFUN_MAX_ORDER=8",
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"-DXCFUN_PYTHON_INTERFACE=ON",
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"-DPYTHON_EXECUTABLE={0}".format(spec['python'].command),
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]
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return args
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