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# Copyright 2013-2018 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 Libcint(CMakePackage):
"""Library for analytical Gaussian integrals for quantum chemistry."""
homepage = "https://github.com/sunqm/libcint"
url = "https://github.com/sunqm/libcint/archive/v3.0.4.tar.gz"
maintainers = ['mfherbst']
#
# Versions
#
version('3.0.13', sha256='ee64f0bc7fb6073063ac3c9bbef8951feada141e197b1a5cc389c8cccf8dc360')
version('3.0.12', sha256='7409ef41f1465cf4c1ae9834dfc0b0585c0fdc63b55d8ee8b8a7a6d5e31f309d')
version('3.0.11', sha256='4c9c24d4bd4791391848f19a4be5177137aca27a8e0375574101a7a1261157cf')
version('3.0.10', sha256='aac6d9630dc4c62840f03262166e877d3aeaf27b6b33498fb490fa3428f12fe4')
version('3.0.8', sha256='ca94772f74aaf7b8ad4d7c1b09578c9115ec909c3d8b82dacc908c351c631c35')
version('3.0.7', sha256='e603cd90567c6116d4f704ea66a010b447c11052e90db1d91488adc187142ead')
version('3.0.6', sha256='a7d6d46de9be044409270b27727a1d620d21b5fda6aa7291548938e1ced25404')
version('3.0.5', sha256='7bde241ce83c00b89c80459e3af5734d40925d8fd9fcaaa7245f61b08192c722')
version('3.0.4', sha256='0f25ef7ad282dd7a20e4decf283558e4f949243a5423ff4c0cd875276c310c47')
#
# Variants
#
variant('f12', default=True,
description="Enable explicitly correlated f12 integrals.")
variant('coulomb_erf', default=True,
description="Enable attenuated coulomb operator integrals.")
variant('test', default=False, description="Build test programs")
variant('shared', default=True,
description="Build the shared library")
#
# Dependencies and conflicts
#
depends_on('cmake@2.6:', type="build")
depends_on('blas')
depends_on('python', type=("build", "test"), when="+test")
depends_on('py-numpy', type=("build", "test"), when="+test")
# Libcint tests only work with a shared libcint library
conflicts('+test~shared')
#
# Settings and cmake cache
#
def cmake_args(self):
spec = self.spec
args = [
"-DWITH_COULOMB_ERF=" + str("+coulomb_erf" in spec),
"-DWITH_F12=" + str("+f12" in spec),
"-DBUILD_SHARED_LIBS=" + str("+shared" in spec),
"-DENABLE_TEST=" + str("+test" in spec),
"-DENABLE_EXAMPLE=OFF", # Requires fortran compiler
]
return args
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