63 lines
2.0 KiB
Python
63 lines
2.0 KiB
Python
# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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from spack.package import *
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class ScineQcmaquis(CMakePackage):
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"""Scine QCMaquis DMRG Solver"""
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homepage = "https://scine.ethz.ch/download/qcmaquis"
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git = "https://github.com/qcscine/qcmaquis.git"
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maintainers("adam-grofe")
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version("master", branch="master")
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version("3.1.3", branch="release-3.1.3")
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version("3.1.2", branch="release-3.1.2", preferred=True)
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variant(
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"blas",
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values=("openblas", "mkl"),
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default="openblas",
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description="Which blas library to use.",
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)
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variant(
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"symmetries",
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default="SU2U1PG,TwoU1PG",
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description='Wave functions symmetries to compile (e.g. "SU2U1PG,TwoU1PG")',
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values=("U1", "TwoU1", "TwoU1PG", "NU1", "Z2", "SU2U1", "SU2U1PG", "U1DG", "NONE"),
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multi=True,
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)
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variant(
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"build_tests",
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default=True,
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description="Whether to build unit tests using gtest and gmock",
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)
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root_cmakelists_dir = "dmrg"
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depends_on("hdf5~mpi")
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depends_on("lapack")
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depends_on("openblas+ilp64 threads=openmp", when="blas=openblas")
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depends_on("intel-oneapi-mkl", when="blas=mkl")
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depends_on("gsl")
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depends_on("boost+program_options+filesystem+system+thread+serialization+chrono")
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depends_on("googletest+gmock", when="+build_tests")
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def cmake_args(self):
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args = [
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self.define_from_variant("BUILD_SYMMETRIES", "symmetries"),
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self.define_from_variant("QCMAQUIS_TESTS", "build_tests"),
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]
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return args
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def patch(self):
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if self.version <= Version("3.1.3"):
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filter_file(
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"#include <vector>",
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"#include <vector>\n#include <map>",
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"dmrg/framework/dmrg/utils/results_collector.h",
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)
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