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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 Dalton(CMakePackage):
"""Molecular electronic-structure program with extensive
functionality for calculations of molecular properties
at the HF, DFT, MCSCF, MC-srDFT, and CC levels of theory.
"""
homepage = "https://daltonprogram.org"
git = "https://gitlab.com/dalton/dalton.git"
maintainers("foeroyingur")
version("master", branch="master", submodules=True)
version(
"2020.0", tag="2020.0", commit="66052b3af5ea7225e31178bf9a8b031913c72190", submodules=True
)
version(
"2018.2", tag="2018.2", commit="4aa945ecd235fbf67ed0c1609617c553ef40be89", submodules=True
)
variant(
"build_type",
default="Release",
values=("Debug", "Release"),
description="CMake build type",
)
variant("ilp64", default=False, description="Use 64-bit integers")
variant("mpi", default=True, description="Use MPI")
variant("gen1int", default=True, description="Build Gen1Int library")
variant(
"pelib",
default=True,
when="~ilp64",
description="Build PE library to enable polarizable embedding calculations",
)
variant(
"pde",
default=True,
when="@2020.0: +pelib",
description="Enable polarizable density embedding through the PE library",
)
variant("qfitlib", default=True, description="Build QFIT library")
depends_on("cmake@3.1:", type="build")
depends_on("blas", type="link")
depends_on("lapack", type="link")
with when("+pde"):
depends_on("hdf5+fortran", when="+mpi", type="link")
depends_on("hdf5+fortran~mpi", when="~mpi", type="link")
depends_on("mpi", when="+mpi", type=("build", "link", "run"))
patch("pelib-master.patch", when="@master+mpi+pelib%gcc@10:", working_dir="external/pelib")
patch("pelib-2020.0.patch", when="@2020.0+mpi+pelib%gcc@10:", working_dir="external/pelib")
patch("soppa-2018.2.patch", when="@2018.2%intel")
patch("cbiexc-2018.2.patch", when="@2018.2%intel")
conflicts(
"%gcc@10:",
when="@2018.2",
msg="Dalton 2018.2 cannot be built with GCC >= 10, please use an older"
" version or a different compiler suite.",
)
def setup_run_environment(self, env):
env.prepend_path("PATH", self.spec.prefix.join("dalton"))
def cmake_args(self):
math_libs = self.spec["lapack"].libs + self.spec["blas"].libs
if "+mpi" in self.spec:
env["CC"] = self.spec["mpi"].mpicc
env["CXX"] = self.spec["mpi"].mpicxx
env["F77"] = self.spec["mpi"].mpif77
env["FC"] = self.spec["mpi"].mpifc
args = [
"-DEXPLICIT_LIBS:STRING={0}".format(math_libs.ld_flags),
self.define("ENABLE_AUTO_BLAS", False),
self.define("ENABLE_AUTO_LAPACK", False),
self.define_from_variant("ENABLE_MPI", variant="mpi"),
self.define_from_variant("ENABLE_64BIT_INTEGERS", variant="ilp64"),
self.define_from_variant("ENABLE_GEN1INT", variant="gen1int"),
self.define_from_variant("ENABLE_PELIB", variant="pelib"),
self.define_from_variant("ENABLE_PDE", variant="pde"),
self.define_from_variant("ENABLE_QFITLIB", variant="qfitlib"),
]
return args
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