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# Copyright 2013-2023 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("2.0.1", tag="v2.0.1")
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-numpy@1.13.0:", type=("build", "run"), when="@2:")
conflicts("py-numpy@1.16:1.17", when="@2:")
depends_on("py-scipy@0.12:", type=("build", "run"))
conflicts("py-scipy@1.5.0:1.5.1", when="@2:")
depends_on("py-h5py@2.3.0:", type=("build", "run"))
depends_on("py-h5py@2.7.0:", type=("build", "run"), when="@2:")
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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