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Diffstat (limited to 'var/spack/repos/builtin/packages/libcint/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/libcint/package.py | 63 |
1 files changed, 63 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/libcint/package.py b/var/spack/repos/builtin/packages/libcint/package.py new file mode 100644 index 0000000000..1698dbb3ce --- /dev/null +++ b/var/spack/repos/builtin/packages/libcint/package.py @@ -0,0 +1,63 @@ +# 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 |