353 lines
14 KiB
Python
353 lines
14 KiB
Python
# Copyright 2013-2023 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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import os
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from spack.package import *
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class Sirius(CMakePackage, CudaPackage, ROCmPackage):
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"""Domain specific library for electronic structure calculations"""
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homepage = "https://github.com/electronic-structure/SIRIUS"
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url = "https://github.com/electronic-structure/SIRIUS/archive/v6.1.5.tar.gz"
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list_url = "https://github.com/electronic-structure/SIRIUS/releases"
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git = "https://github.com/electronic-structure/SIRIUS.git"
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maintainers("simonpintarelli", "haampie", "dev-zero", "AdhocMan", "toxa81")
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version("develop", branch="develop")
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version("master", branch="master")
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version("7.4.3", sha256="015679a60a39fa750c5d1bd8fb1ce73945524bef561270d8a171ea2fd4687fec")
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version("7.4.0", sha256="f9360a695a1e786d8cb9d6702c82dd95144a530c4fa7e8115791c7d1e92b020b")
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version("7.3.2", sha256="a256508de6b344345c295ad8642dbb260c4753cd87cc3dd192605c33542955d7")
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version("7.3.1", sha256="8bf9848b8ebf0b43797fd359adf8c84f00822de4eb677e3049f22baa72735e98")
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version("7.3.0", sha256="69b5cf356adbe181be6c919032859c4e0160901ff42a885d7e7ea0f38cc772e2")
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version("7.2.7", sha256="929bf7f131a4847624858b9c4295532c24b0c06f6dcef5453c0dfc33fb78eb03")
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version("7.2.6", sha256="e751fd46cdc7c481ab23b0839d3f27fb00b75dc61dc22a650c92fe8e35336e3a")
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version("7.2.5", sha256="794e03d4da91025f77542d3d593d87a8c74e980394f658a0210a4fd91c011f22")
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version("7.2.4", sha256="aeed0e83b80c3a79a9469e7f3fe10d80ad331795e38dbc3c49cb0308e2bd084d")
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version("7.2.3", sha256="6c10f0e87e50fcc7cdb4d1b2d35e91dba6144de8f111e36c7d08912e5942a906")
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version("7.2.1", sha256="01bf6c9893ff471473e13351ca7fdc2ed6c1f4b1bb7afa151909ea7cd6fa0de7")
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version("7.2.0", sha256="537800459db8a7553d7aa251c19f3a31f911930194b068bc5bca2dfb2c9b71db")
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version(
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"7.0.2",
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sha256="ee613607ce3be0b2c3f69b560b2415ce1b0e015179002aa90739430dbfaa0389",
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deprecated=True,
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)
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version(
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"7.0.1",
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sha256="cca11433f86e7f4921f7956d6589f27bf0fd5539f3e8f96e66a3a6f274888595",
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deprecated=True,
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)
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version(
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"7.0.0",
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sha256="da783df11e7b65668e29ba8d55c8a6827e2216ad6d88040f84f42ac20fd1bb99",
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deprecated=True,
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)
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version(
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"6.5.7",
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sha256="d886c3066163c43666ebac2ea50351df03907b5686671e514a75f131ba51b43c",
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deprecated=True,
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)
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version(
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"6.5.6",
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sha256="c8120100bde4477545eae489ea7f9140d264a3f88696ec92728616d78f214cae",
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deprecated=True,
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)
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version(
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"6.5.5",
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sha256="0b23d3a8512682eea67aec57271031c65f465b61853a165015b38f7477651dd1",
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deprecated=True,
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)
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version(
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"6.5.4",
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sha256="5f731926b882a567d117afa5e0ed33291f1db887fce52f371ba51f014209b85d",
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deprecated=True,
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)
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version(
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"6.5.3",
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sha256="eae0c303f332425a8c792d4455dca62557931b28a5df8b4c242652d5ffddd580",
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deprecated=True,
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)
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version(
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"6.5.2",
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sha256="c18adc45b069ebae03f94eeeeed031ee99b3d8171fa6ee73c7c6fb1e42397fe7",
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deprecated=True,
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)
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version(
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"6.5.1",
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sha256="599dd0fa25a4e83db2a359257a125e855d4259188cf5b0065b8e7e66378eacf3",
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deprecated=True,
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)
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version(
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"6.5.0",
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sha256="5544f3abbb71dcd6aa08d18aceaf53c38373de4cbd0c3af44fbb39c20cfeb7cc",
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deprecated=True,
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)
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version(
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"6.4.4",
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sha256="1c5de9565781847658c3cc11edcb404e6e6d1c5a9dfc81e977de7a9a7a162c8a",
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deprecated=True,
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)
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version(
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"6.4.3",
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sha256="4d1effeadb84b3e1efd7d9ac88018ef567aa2e0aa72e1112f0abf2e493e2a189",
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deprecated=True,
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)
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version(
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"6.4.2",
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sha256="40b9b66deebb6538fc0f4cd802554d0d763ea6426b9b2f0e8db8dc617e494479",
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deprecated=True,
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)
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version(
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"6.4.1",
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sha256="86f25c71517952a63e92e0a9bcf66d27e4afb2b0d67cf84af480f116b8e7f53c",
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deprecated=True,
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)
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version(
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"6.4.0",
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sha256="bc61758b71dd2996e2ff515b8c3560b2c69c00931cb2811a163a31bcfea4436e",
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deprecated=True,
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)
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version(
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"6.3.4",
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sha256="8839e988b4bb6ef99b6180f7fba03a5537e31fce51bb3e4c2298b513d6a07e0a",
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deprecated=True,
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)
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version(
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"6.3.3",
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sha256="7ba30a4e5c9a545433251211454ec0d59b74ba8941346057bc7de11e7f6886f7",
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deprecated=True,
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)
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version(
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"6.3.2",
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sha256="1723e5ad338dad9a816369a6957101b2cae7214425406b12e8712c82447a7ee5",
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deprecated=True,
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)
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version(
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"6.1.5",
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sha256="379f0a2e5208fd6d91c2bd4939c3a5c40002975fb97652946fa1bfe4a3ef97cb",
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deprecated=True,
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)
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variant("shared", default=True, description="Build shared libraries")
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variant("openmp", default=True, description="Build with OpenMP support")
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variant(
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"boost_filesystem",
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default=False,
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description="Use Boost filesystem for self-consistent field method "
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"mini-app. Only required when the compiler does not "
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"support std::experimental::filesystem nor std::filesystem",
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)
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variant("fortran", default=False, description="Build Fortran bindings")
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variant("python", default=False, description="Build Python bindings")
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variant("memory_pool", default=True, description="Build with memory pool")
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variant("elpa", default=False, description="Use ELPA")
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variant("vdwxc", default=False, description="Enable libvdwxc support")
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variant("scalapack", default=False, description="Enable scalapack support")
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variant("magma", default=False, description="Enable MAGMA support")
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variant("nlcglib", default=False, description="Enable robust wave function optimization")
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variant("wannier90", default=False, description="Enable Wannier90 library")
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variant(
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"build_type",
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default="Release",
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description="CMake build type",
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values=("Debug", "Release", "RelWithDebInfo"),
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)
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variant("apps", default=True, description="Build applications")
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variant("tests", default=False, description="Build tests")
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variant("single_precision", default=False, description="Use single precision arithmetics")
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variant(
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"profiler", default=True, description="Use internal profiler to measure execution time"
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)
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depends_on("mpi")
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depends_on("gsl")
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depends_on("lapack")
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depends_on("fftw-api@3")
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depends_on("libxc@3.0.0:")
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depends_on("libxc@4.0.0:", when="@7.2.0:")
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depends_on("spglib")
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depends_on("hdf5+hl")
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depends_on("pkgconfig", type="build")
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# Python module
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depends_on("python", when="+python", type=("build", "run"))
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depends_on("python", when="@:6", type=("build", "run"))
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depends_on("py-numpy", when="+python", type=("build", "run"))
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depends_on("py-scipy", when="+python", type=("build", "run"))
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depends_on("py-h5py", when="+python", type=("build", "run"))
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depends_on("py-mpi4py", when="+python", type=("build", "run"))
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depends_on("py-pyyaml", when="+python", type=("build", "run"))
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depends_on("py-mpi4py", when="+python", type=("build", "run"))
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depends_on("py-voluptuous", when="+python", type=("build", "run"))
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depends_on("py-pybind11", when="+python", type=("build", "run"))
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extends("python", when="+python")
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depends_on("magma", when="+magma")
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depends_on("boost cxxstd=14 +filesystem", when="+boost_filesystem")
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depends_on("spfft@0.9.6: +mpi", when="@6.4.0:")
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depends_on("spfft@0.9.13:", when="@7.0.1:")
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depends_on("spfft+single_precision", when="+single_precision ^spfft")
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depends_on("spfft+cuda", when="+cuda ^spfft")
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depends_on("spfft+rocm", when="+rocm ^spfft")
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depends_on("spfft+openmp", when="+openmp ^spfft")
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depends_on("spla@1.1.0:", when="@7.0.2:")
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depends_on("spla+cuda", when="+cuda ^spla")
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depends_on("spla+rocm", when="+rocm ^spla")
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depends_on("spla+openmp", when="+openmp ^spla")
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depends_on("nlcglib", when="+nlcglib")
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depends_on("nlcglib+rocm", when="+nlcglib+rocm")
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depends_on("nlcglib+cuda", when="+nlcglib+cuda")
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depends_on("libvdwxc@0.3.0:+mpi", when="+vdwxc")
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depends_on("scalapack", when="+scalapack")
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depends_on("rocblas", when="+rocm")
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depends_on("rocsolver", when="@7.5.0: +rocm")
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# FindHIP cmake script only works for < 4.1
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depends_on("hip@:4.0", when="@:7.2.0 +rocm")
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conflicts("+shared", when="@6.3.0:6.4")
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conflicts("+boost_filesystem", when="~apps")
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conflicts("^libxc@5.0.0") # known to produce incorrect results
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conflicts("+single_precision", when="@:7.2.4")
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conflicts("+scalapack", when="^cray-libsci")
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# Propagate openmp to blas
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depends_on("openblas threads=openmp", when="+openmp ^openblas")
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depends_on("amdblis threads=openmp", when="+openmp ^amdblis")
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depends_on("blis threads=openmp", when="+openmp ^blis")
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depends_on("intel-mkl threads=openmp", when="+openmp ^intel-mkl")
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depends_on("wannier90", when="@7.5.0: +wannier90")
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depends_on("wannier90+shared", when="@7.5.0: +wannier90+shared")
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depends_on("elpa+openmp", when="+elpa+openmp")
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depends_on("elpa~openmp", when="+elpa~openmp")
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depends_on("eigen@3.4.0:", when="@7.3.2: +tests")
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depends_on("costa+shared", when="@7.3.2:")
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with when("@7.5: +memory_pool"):
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depends_on("umpire~cuda~rocm", when="~cuda~rocm")
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depends_on("umpire+cuda~device_alloc", when="+cuda")
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depends_on("umpire+rocm~device_alloc", when="+rocm")
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patch("strip-spglib-include-subfolder.patch", when="@6.1.5")
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patch("link-libraries-fortran.patch", when="@6.1.5")
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patch("cmake-fix-shared-library-installation.patch", when="@6.1.5")
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patch("mpi_datatypes.patch", when="@:7.2.6")
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@property
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def libs(self):
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libraries = []
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if "@6.3.0:" in self.spec:
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libraries += ["libsirius"]
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return find_libraries(
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libraries, root=self.prefix, shared="+shared" in self.spec, recursive=True
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)
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else:
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if "+fortran" in self.spec:
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libraries += ["libsirius_f"]
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if "+cuda" in self.spec:
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libraries += ["libsirius_cu"]
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return find_libraries(
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libraries, root=self.prefix, shared="+shared" in self.spec, recursive=True
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)
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def cmake_args(self):
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spec = self.spec
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cm_label = ""
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if "@7.5:" in spec:
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cm_label = "SIRIUS_"
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args = [
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self.define_from_variant(cm_label + "USE_OPENMP", "openmp"),
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self.define_from_variant(cm_label + "USE_ELPA", "elpa"),
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self.define_from_variant(cm_label + "USE_MAGMA", "magma"),
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self.define_from_variant(cm_label + "USE_NLCGLIB", "nlcglib"),
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self.define_from_variant(cm_label + "USE_VDWXC", "vdwxc"),
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self.define_from_variant(cm_label + "USE_MEMORY_POOL", "memory_pool"),
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self.define_from_variant(cm_label + "USE_SCALAPACK", "scalapack"),
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self.define_from_variant(cm_label + "CREATE_FORTRAN_BINDINGS", "fortran"),
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self.define_from_variant(cm_label + "CREATE_PYTHON_MODULE", "python"),
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self.define_from_variant(cm_label + "USE_CUDA", "cuda"),
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self.define_from_variant(cm_label + "USE_ROCM", "rocm"),
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self.define_from_variant(cm_label + "BUILD_APPS", "apps"),
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self.define_from_variant(cm_label + "BUILD_SHARED_LIBS", "shared"),
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self.define_from_variant(cm_label + "USE_FP32", "single_precision"),
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self.define_from_variant(cm_label + "USE_PROFILER", "profiler"),
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self.define_from_variant(cm_label + "USE_WANNIER90", "wannier90"),
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self.define_from_variant("BUILD_TESTING", "tests"),
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]
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lapack = spec["lapack"]
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blas = spec["blas"]
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args.extend(
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[
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self.define("LAPACK_FOUND", "true"),
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self.define("LAPACK_LIBRARIES", lapack.libs.joined(";")),
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self.define("BLAS_FOUND", "true"),
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self.define("BLAS_LIBRARIES", blas.libs.joined(";")),
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]
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)
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if "+scalapack" in spec and "^cray-libsci" not in spec:
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args.extend(
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[
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self.define(cm_label + "SCALAPACK_FOUND", "true"),
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self.define(
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cm_label + "SCALAPACK_INCLUDE_DIRS", spec["scalapack"].prefix.include
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),
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self.define(
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cm_label + "SCALAPACK_LIBRARIES", spec["scalapack"].libs.joined(";")
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),
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]
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)
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if "^cray-libsci" in spec:
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args.append(self.define(cm_label + "USE_CRAY_LIBSCI", "ON"))
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if spec["blas"].name in ["intel-mkl", "intel-parallel-studio", "intel-oneapi-mkl"]:
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args.append(self.define(cm_label + "USE_MKL", "ON"))
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if "+elpa" in spec:
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elpa_incdir = os.path.join(spec["elpa"].headers.directories[0], "elpa")
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args.append(self.define(cm_label + "ELPA_INCLUDE_DIR", elpa_incdir))
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if "+cuda" in spec:
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cuda_arch = spec.variants["cuda_arch"].value
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if cuda_arch[0] != "none":
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# Specify a single arch directly
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if "@:6" in spec:
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args.append(
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self.define("CMAKE_CUDA_FLAGS", "-arch=sm_{0}".format(cuda_arch[0]))
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)
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# Make SIRIUS handle it
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else:
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args.append(self.define("CUDA_ARCH", ";".join(cuda_arch)))
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if "+rocm" in spec:
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archs = ",".join(self.spec.variants["amdgpu_target"].value)
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args.extend([self.define("CMAKE_HIP_ARCHITECTURES", archs)])
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return args
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