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# Copyright 2013-2024 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)
import os
from spack.package import *
class Psi4(CMakePackage):
"""Psi4 is an open-source suite of ab initio quantum chemistry
programs designed for efficient, high-accuracy simulations of
a variety of molecular properties."""
homepage = "https://www.psicode.org/"
url = "https://github.com/psi4/psi4/archive/v1.3.2.tar.gz"
license("LGPL-3.0-only")
version("1.3.2", sha256="ed76c67803b6420f35f57a6dd31c47108b9145b8c9fced5c94cdc179f6b5fbf3")
variant(
"build_type",
default="Release",
description="The build type to build",
values=("Debug", "Release"),
)
# Required dependencies
depends_on("blas")
depends_on("lapack")
depends_on("boost+chrono+filesystem+python+regex+serialization+system+timer+thread")
depends_on("python")
depends_on("cmake@3.3:", type="build")
depends_on("py-numpy", type=("build", "run"))
# Optional dependencies
# TODO: add packages for these
# depends_on('perl')
# depends_on('erd')
# depends_on('pcm-solver')
# depends_on('chemps2')
def cmake_args(self):
spec = self.spec
return [
"-DBLAS_TYPE={0}".format(spec["blas"].name.upper()),
"-DBLAS_LIBRARIES={0}".format(spec["blas"].libs.joined()),
"-DLAPACK_TYPE={0}".format(spec["lapack"].name.upper()),
"-DLAPACK_LIBRARIES={0}".format(spec["lapack"].libs.joined()),
"-DBOOST_INCLUDEDIR={0}".format(spec["boost"].prefix.include),
"-DBOOST_LIBRARYDIR={0}".format(spec["boost"].prefix.lib),
"-DENABLE_CHEMPS2=OFF",
]
@run_after("install")
def filter_compilers(self):
"""Run after install to tell the configuration files to
use the compilers that Spack built the package with.
If this isn't done, they'll have PLUGIN_CXX set to
Spack's generic cxx. We want it to be bound to
whatever compiler it was built with."""
spec = self.spec
prefix = spec.prefix
kwargs = {"ignore_absent": True, "backup": False, "string": True}
cc_files = ["bin/psi4-config"]
cxx_files = ["bin/psi4-config", "include/psi4/psiconfig.h"]
template = "share/psi4/plugin/Makefile.template"
for filename in cc_files:
filter_file(
os.environ["CC"], self.compiler.cc, os.path.join(prefix, filename), **kwargs
)
for filename in cxx_files:
filter_file(
os.environ["CXX"], self.compiler.cxx, os.path.join(prefix, filename), **kwargs
)
# The binary still keeps track of the compiler used to install Psi4
# and uses it when creating a plugin template
filter_file("@PLUGIN_CXX@", self.compiler.cxx, os.path.join(prefix, template), **kwargs)
# The binary links to the build include directory instead of the
# installation include directory:
# https://github.com/psi4/psi4/issues/410
filter_file(
"@PLUGIN_INCLUDES@",
"-I{0}".format(
" -I".join(
[
os.path.join(spec["psi4"].prefix.include, "psi4"),
os.path.join(spec["boost"].prefix.include, "boost"),
os.path.join(spec["python"].headers.directories[0]),
spec["lapack"].prefix.include,
spec["blas"].prefix.include,
"/usr/include",
]
)
),
os.path.join(prefix, template),
**kwargs,
)
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