7b9f8abce5
Add language dependencies `c`, `cxx`, and `fortran`. These `depends_on` statements are auto-generated based on file extensions found in source tarballs/zipfiles. The `# generated` comment can be removed by package maintainers after validating correctness.
171 lines
6.6 KiB
Python
171 lines
6.6 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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import os.path
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from spack.error import NoHeadersError
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from spack.package import *
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class Elsi(CMakePackage, CudaPackage):
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"""ELSI provides a unified interface for electronic structure
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codes to a variety of eigenvalue solvers."""
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homepage = "https://wordpress.elsi-interchange.org/"
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url = "https://gitlab.com/elsi_project/elsi_interface/-/archive/v2.10.1/elsi_interface-v2.10.1.tar.gz"
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git = "https://gitlab.com/elsi_project/elsi_interface.git"
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license("BSD-3-Clause")
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version("2.10.1", sha256="b3c7526d46a9139a26680787172a3df15bc648715a35bdf384053231e94ab829")
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version(
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"2.2.1",
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sha256="5b4b2e8fa4b3b68131fe02cc1803a884039b89a1b1138af474af66453bec0b4d",
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deprecated=True,
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)
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version("master", branch="master")
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depends_on("c", type="build") # generated
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depends_on("cxx", type="build") # generated
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depends_on("fortran", type="build") # generated
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variant(
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"add_underscore",
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default=True,
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description="Suffix C functions with an underscore",
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when="@2.2.1",
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)
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variant(
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"elpa2_kernel",
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default="none",
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description="ELPA2 Kernel",
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values=("none", "AVX", "AVX2", "AVX512"),
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multi=False,
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)
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variant("enable_pexsi", default=False, description="Enable PEXSI support")
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variant("enable_sips", default=False, description="Enable SLEPc-SIPs support")
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variant("use_external_elpa", default=True, description="Build ELPA using SPACK")
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variant("use_external_ntpoly", default=True, description="Build NTPoly using SPACK")
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variant(
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"use_external_superlu", default=True, description="Use external SuperLU DIST", when="@:2.2"
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)
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variant(
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"use_external_pexsi",
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default=True,
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description="Use external PEXSI",
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when="@2.3: +enable_pexsi",
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)
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variant("use_external_omm", default=True, description="Use external libOMM")
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variant(
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"use_mpi_iallgather",
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default=True,
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description="Use non-blocking collective MPI functions",
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when="@:2.5",
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)
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variant(
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"internal_elpa_version",
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default="2024",
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values=("2024", "2023_11", "2023", "2021", "2020"),
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description="Internal ELPA version",
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multi=False,
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)
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# Basic dependencies
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depends_on("blas", type="link")
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depends_on("lapack", type="link")
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depends_on("scalapack", type="link")
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depends_on("mpi")
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# Library dependencies
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depends_on("ntpoly", when="+use_external_ntpoly")
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with when("+use_external_elpa"):
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depends_on("elpa+cuda", when="+cuda")
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depends_on("elpa~cuda", when="~cuda")
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with when("+enable_sips"):
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depends_on("slepc+cuda", when="+cuda")
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depends_on("slepc~cuda", when="~cuda")
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depends_on("petsc+cuda", when="+cuda")
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depends_on("petsc~cuda", when="~cuda")
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with when("+use_external_superlu"):
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depends_on("superlu-dist+cuda", when="+cuda")
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depends_on("superlu-dist~cuda", when="~cuda")
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with when("+enable_pexsi +use_external_pexsi"):
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depends_on("pexsi+fortran")
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depends_on("superlu-dist+cuda", when="+cuda")
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depends_on("superlu-dist~cuda", when="~cuda")
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with when("+use_external_omm"):
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depends_on("omm")
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depends_on("matrix-switch") # Direct dependency
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def cmake_args(self):
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libs_names = ["scalapack", "lapack", "blas"]
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# External libraries
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if self.spec.satisfies("+use_external_elpa"):
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libs_names.append("elpa")
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if self.spec.satisfies("+use_external_ntpoly"):
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libs_names.append("ntpoly")
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if self.spec.satisfies("+use_external_superlu"):
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libs_names.append("superlu-dist")
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if self.spec.satisfies("+use_external_pexsi"):
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libs_names.append("superlu-dist")
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libs_names.append("pexsi")
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if self.spec.satisfies("+use_external_omm"):
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libs_names.append("omm")
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libs_names.append("matrix-switch")
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lib_paths, inc_paths, libs = [], [], []
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for lib in libs_names:
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lib_paths.extend(self.spec[lib].libs.directories)
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libs.extend(self.spec[lib].libs.names)
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try:
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inc_paths.extend(self.spec[lib].headers.directories)
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# Deal with Fortran modules
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for path in self.spec[lib].headers:
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# Add path to .mod files
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# headers.directories only add path up to include/
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if path.endswith(".mod"):
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inc_paths.append(os.path.dirname(path))
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except NoHeadersError:
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pass
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args = [
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# Compiler Information (ELSI wants these explicitly set)
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self.define("CMAKE_Fortran_COMPILER", self.spec["mpi"].mpifc),
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self.define("CMAKE_C_COMPILER", self.spec["mpi"].mpicc),
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self.define("CMAKE_CXX_COMPILER", self.spec["mpi"].mpicxx),
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self.define_from_variant("ADD_UNDERSCORE", "add_underscore"),
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self.define_from_variant("ENABLE_PEXSI", "enable_pexsi"),
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self.define_from_variant("ENABLE_SIPS", "enable_sips"),
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self.define_from_variant("USE_EXTERNAL_ELPA", "use_external_elpa"),
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self.define_from_variant("USE_EXTERNAL_NTPOLY", "use_external_ntpoly"),
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self.define_from_variant("USE_EXTERNAL_OMM", "use_external_omm"),
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self.define_from_variant("USE_EXTERNAL_SUPERLU", "use_external_superlu"),
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self.define_from_variant("USE_EXTERNAL_PEXSI", "use_external_pexsi"),
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self.define_from_variant("USE_MPI_IALLGATHER", "use_mpi_iallgather"),
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self.define("ENABLE_TESTS", self.run_tests),
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self.define("ENABLE_C_TESTS", self.run_tests),
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self.define_from_variant("USE_GPU_CUDA", "cuda"),
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self.define("LIB_PATHS", ";".join(set(lib_paths))),
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self.define("LIBS", ";".join(set(libs))),
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]
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if not self.spec.satisfies("+use_external_elpa"):
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args.append(
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self.define(f"USE_ELPA_{self.spec.variants['internal_elpa_version'].value}", True)
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)
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if self.spec.variants["elpa2_kernel"].value != "none":
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args.append(self.define_from_variant("ELPA2_KERNEL", "elpa2_kernel"))
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args.append(self.define("INC_PATHS", ";".join(set(inc_paths))))
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# Only when using fujitsu compiler
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if self.spec.satisfies("%fj"):
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args.append(self.define("CMAKE_Fortran_MODDIR_FLAG", "-M"))
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return args
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