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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 ScineQcmaquis(CMakePackage):
"""Scine QCMaquis DMRG Solver"""
homepage = "https://scine.ethz.ch/download/qcmaquis"
git = "https://github.com/qcscine/qcmaquis.git"
maintainers("adam-grofe")
version("master", branch="master")
version("3.1.4", branch="release-3.1.4")
version("3.1.3", branch="release-3.1.3")
version("3.1.2", branch="release-3.1.2")
depends_on("c", type="build") # generated
depends_on("cxx", type="build") # generated
depends_on("fortran", type="build") # generated
variant(
"symmetries",
default="SU2U1PG,TwoU1PG",
description='Wave functions symmetries to compile (e.g. "SU2U1PG,TwoU1PG")',
values=("U1", "TwoU1", "TwoU1PG", "NU1", "Z2", "SU2U1", "SU2U1PG", "U1DG", "NONE"),
multi=True,
)
variant("openmolcas", default=False, description="Build the OpenMOLCAS Fortran interface.")
variant(
"build_tests",
default=False,
description="Whether to build unit tests using gtest and gmock",
)
root_cmakelists_dir = "dmrg"
depends_on("hdf5~mpi")
depends_on("lapack")
depends_on("blas")
for _pkg in ["openblas"] + list(INTEL_MATH_LIBRARIES):
with when(f"^[virtuals=blas] {_pkg}"):
depends_on(f"{_pkg}+ilp64 threads=openmp")
depends_on("gsl")
depends_on("boost+program_options+filesystem+system+thread+serialization+chrono @1.56:")
depends_on("googletest+gmock", when="+build_tests")
depends_on("globalarrays", when="+openmolcas")
patch("cmake_molcas_interface.patch")
def cmake_args(self):
args = [
self.define_from_variant("BUILD_SYMMETRIES", "symmetries"),
self.define_from_variant("BUILD_OPENMOLCAS_INTERFACE", "openmolcas"),
self.define_from_variant("QCMAQUIS_TESTS", "build_tests"),
self.define("LAPACK_64_BIT", True),
]
if "+openmolcas" in self.spec:
globalarrays_libdir = self.spec["globalarrays"].prefix.lib
args.extend(
[
self.define("BUILD_OPENMOLCAS_MPI", True),
self.define("GA_INCLUDE_DIR", self.spec["globalarrays"].prefix.include),
self.define(
"GA_LIBRARIES",
[
os.path.join(globalarrays_libdir, "libga.so"),
os.path.join(globalarrays_libdir, "libarmci.so"),
],
),
]
)
return args
def patch(self):
if self.version <= Version("3.1.3"):
filter_file(
"#include <vector>",
"#include <vector>\n#include <map>",
"dmrg/framework/dmrg/utils/results_collector.h",
)
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