64 lines
2.6 KiB
Python
64 lines
2.6 KiB
Python
# Copyright 2013-2022 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.package import *
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class Libcint(CMakePackage):
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"""Library for analytical Gaussian integrals for quantum chemistry."""
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homepage = "https://github.com/sunqm/libcint"
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url = "https://github.com/sunqm/libcint/archive/v3.0.4.tar.gz"
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maintainers = ["mfherbst"]
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#
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# Versions
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#
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version("5.1.3", sha256="a239275a0464360c904fd06e67d2e76ef1147e04bc634befb40c67d3e79b3638")
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version("3.0.13", sha256="ee64f0bc7fb6073063ac3c9bbef8951feada141e197b1a5cc389c8cccf8dc360")
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version("3.0.12", sha256="7409ef41f1465cf4c1ae9834dfc0b0585c0fdc63b55d8ee8b8a7a6d5e31f309d")
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version("3.0.11", sha256="4c9c24d4bd4791391848f19a4be5177137aca27a8e0375574101a7a1261157cf")
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version("3.0.10", sha256="aac6d9630dc4c62840f03262166e877d3aeaf27b6b33498fb490fa3428f12fe4")
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version("3.0.8", sha256="ca94772f74aaf7b8ad4d7c1b09578c9115ec909c3d8b82dacc908c351c631c35")
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version("3.0.7", sha256="e603cd90567c6116d4f704ea66a010b447c11052e90db1d91488adc187142ead")
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version("3.0.6", sha256="a7d6d46de9be044409270b27727a1d620d21b5fda6aa7291548938e1ced25404")
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version("3.0.5", sha256="7bde241ce83c00b89c80459e3af5734d40925d8fd9fcaaa7245f61b08192c722")
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version("3.0.4", sha256="0f25ef7ad282dd7a20e4decf283558e4f949243a5423ff4c0cd875276c310c47")
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#
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# Variants
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#
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variant("f12", default=True, description="Enable explicitly correlated f12 integrals.")
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variant(
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"coulomb_erf", default=True, description="Enable attenuated coulomb operator integrals."
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)
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variant("test", default=False, description="Build test programs")
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variant("shared", default=True, description="Build the shared library")
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#
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# Dependencies and conflicts
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#
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depends_on("cmake@2.6:", type="build")
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depends_on("blas")
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depends_on("python", type=("build", "test"), when="+test")
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depends_on("py-numpy", type=("build", "test"), when="+test")
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# Libcint tests only work with a shared libcint library
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conflicts("+test~shared")
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#
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# Settings and cmake cache
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#
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def cmake_args(self):
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spec = self.spec
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args = [
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"-DWITH_COULOMB_ERF=" + str("+coulomb_erf" in spec),
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"-DWITH_F12=" + str("+f12" in spec),
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"-DBUILD_SHARED_LIBS=" + str("+shared" in spec),
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"-DENABLE_TEST=" + str("+test" in spec),
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"-DENABLE_EXAMPLE=OFF", # Requires fortran compiler
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]
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return args
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