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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://pyscf.org"
pypi = "pyscf/pyscf-2.2.0.tar.gz"
maintainers("naromero77")
license("Apache-2.0")
version("2.2.0", sha256="8f65042cf7e86aa5088756988eb90418befcd18f07a6b8c597229a5f2ba4f644")
version("2.1.1", sha256="608442171f5db106b02a95c878c65798fbbd87dc0ce50551a2e081e7d206adb0")
version("2.1.0", sha256="45feecc9c9a0ce18dee73c5b178fb0faa3f0c0d3dd5f98b48dc2370c9e13d05b")
version("2.0.1", sha256="b2f00330f98edf7c5b8272904fc11ca74f4677219ba6468aaa7154580efd9edd")
version("1.7.5", sha256="52856b39f0ada2f6340757caa65dc5c1d9a3cdfceea2a6615ad8af92664a6c69")
version("1.7.3", sha256="62a26146a222140395b276ea33182f87809a21989ddcf78e2dcb8e35ebc57af2")
# dependencies
depends_on("cmake@3.10:", type="build", when="@2.1:")
depends_on("cmake@2.8:", type="build")
depends_on("python@3.6:", type=("build", "run"), when="@2.1:")
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"))
depends_on("py-scipy@0.19:", type=("build", "run"), when="@2.1:")
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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