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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.path
from spack.package import *
class Elsi(CMakePackage):
"""ELSI provides a unified interface for electronic structure
codes to a variety of eigenvalue solvers."""
homepage = "https://wordpress.elsi-interchange.org/"
url = "https://gitlab.com/elsi_project/elsi_interface/-/archive/v2.10.1/elsi_interface-v2.10.1.tar.gz"
git = "https://gitlab.com/elsi_project/elsi_interface.git"
license("BSD-3-Clause")
version("2.10.1", sha256="b3c7526d46a9139a26680787172a3df15bc648715a35bdf384053231e94ab829")
version("2.2.1", sha256="5b4b2e8fa4b3b68131fe02cc1803a884039b89a1b1138af474af66453bec0b4d")
version("master", branch="master")
variant("add_underscore", default=True, description="Suffix C functions with an underscore")
variant(
"elpa2_kernel",
default="none",
description="ELPA2 Kernel",
values=("none", "AVX", "AVX2", "AVX512"),
multi=False,
)
variant("enable_pexsi", default=False, description="Enable PEXSI support")
variant("enable_sips", default=False, description="Enable SLEPc-SIPs support")
variant("use_external_elpa", default=False, description="Build ELPA using SPACK")
variant("use_external_ntpoly", default=False, description="Build NTPoly using SPACK")
variant("use_external_omm", default=False, description="Use external libOMM and MatrixSwitch")
variant("use_external_superlu", default=False, description="Use external SuperLU DIST")
variant(
"use_mpi_iallgather", default=True, description="Use non-blocking collective MPI functions"
)
# Basic dependencies
depends_on("blas", type="link")
depends_on("lapack", type="link")
depends_on("cmake", type="build")
depends_on("mpi")
depends_on("scalapack", type="link")
# Library dependencies
depends_on("elpa", when="+use_external_elpa")
depends_on("ntpoly", when="+use_external_ntpoly")
depends_on("slepc", when="+enable_sips")
depends_on("petsc", when="+enable_sips")
depends_on("superlu-dist", when="+use_external_superlu")
def cmake_args(self):
args = [
# Compiler Information (ELSI wants these explicitly set)
self.define("CMAKE_Fortran_COMPILER", self.spec["mpi"].mpifc),
self.define("CMAKE_C_COMPILER", self.spec["mpi"].mpicc),
self.define("CMAKE_CXX_COMPILER", self.spec["mpi"].mpicxx),
self.define_from_variant("ADD_UNDERSCORE", "add_underscore"),
self.define_from_variant("ENABLE_PEXSI", "enable_pexsi"),
self.define_from_variant("ENABLE_SIPS", "enable_sips"),
self.define_from_variant("USE_EXTERNAL_ELPA", "use_external_elpa"),
self.define_from_variant("USE_EXTERNAL_NTPOLY", "use_external_ntpoly"),
self.define_from_variant("USE_EXTERNAL_OMM", "use_external_omm"),
self.define_from_variant("USE_EXTERNAL_SUPERLU", "use_external_superlu"),
self.define_from_variant("USE_MPI_IALLGATHER", "use_mpi_iallgather"),
]
if self.spec.variants["elpa2_kernel"].value != "none":
args.append(self.define_from_variant("ELPA2_KERNEL", "elpa2_kernel"))
if self.spec.satisfies("+use_external_elpa"):
elpa_module = find(self.spec["elpa"].prefix, "elpa.mod")
args.append(self.define("INC_PATHS", os.path.dirname(elpa_module[0])))
# Only when using fujitsu compiler
if self.spec.satisfies("%fj"):
args.append(self.define("CMAKE_Fortran_MODDIR_FLAG", "-M"))
return args
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