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# Copyright 2013-2022 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.package import *
class PyPyscf(PythonPackage):
"""PySCF is a collection of electronic structure programs powered
by Python."""
homepage = "https://sunqm.github.io/pyscf/"
git = "https://github.com/pyscf/pyscf"
maintainers = ['naromero77']
version('1.7.5', tag='v1.7.5')
version('1.7.3', tag='v1.7.3')
# dependencies
depends_on('cmake@2.8:', type='build')
depends_on('python@2.6:', type=('build', 'run'))
depends_on('py-setuptools', type='build')
depends_on('py-numpy@1.8.0:', type=('build', 'run'))
depends_on('py-scipy@0.12:', type=('build', 'run'))
depends_on('py-h5py@2.3.0:', type=('build', 'run'))
depends_on('blas')
depends_on('libcint+coulomb_erf+f12')
depends_on('libxc')
depends_on('xcfun')
def setup_build_environment(self, env):
# Tell PSCF where supporting libraries are located."
spec = self.spec
pyscf_search_dir = []
pyscf_search_dir.append(spec['blas'].prefix)
pyscf_search_dir.append(spec['libcint'].prefix)
pyscf_search_dir.append(spec['libcint'].prefix.lib64)
pyscf_search_dir.append(spec['libxc'].prefix)
pyscf_search_dir.append(spec['xcfun'].prefix)
pyscf_search_dir.append(spec['xcfun'].prefix.include.XCFun)
env.set('PYSCF_INC_DIR', ":".join(pyscf_search_dir))
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