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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, CudaPackage):
"""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("2.11.0", sha256="2e6929827ed9c99a32381ed9da40482e862c28608d59d4f27db7dcbcaed1520d")
version("2.10.1", sha256="b3c7526d46a9139a26680787172a3df15bc648715a35bdf384053231e94ab829")
version(
"2.2.1",
sha256="5b4b2e8fa4b3b68131fe02cc1803a884039b89a1b1138af474af66453bec0b4d",
deprecated=True,
)
version("master", branch="master")
depends_on("c", type="build") # generated
depends_on("cxx", type="build") # generated
depends_on("fortran", type="build") # generated
generator("ninja")
variant(
"add_underscore",
default=True,
description="Suffix C functions with an underscore",
when="@2.2.1",
)
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=True, description="Build ELPA using SPACK")
variant("use_external_ntpoly", default=True, description="Build NTPoly using SPACK")
variant(
"use_external_superlu", default=True, description="Use external SuperLU DIST", when="@:2.2"
)
variant(
"use_external_pexsi",
default=True,
description="Use external PEXSI",
when="@2.3: +enable_pexsi",
)
variant("use_external_omm", default=True, description="Use external libOMM")
variant(
"use_mpi_iallgather",
default=True,
description="Use non-blocking collective MPI functions",
when="@:2.5",
)
variant(
"internal_elpa_version",
default="2020",
values=("2020", "2021", conditional("2023", "2023_11", "2024", when="@:2.11")),
description="Internal ELPA version",
multi=False,
)
variant("dlaf", default=False, when="@2.11:", description="Enable DLA-Future support")
# Basic dependencies
depends_on("blas", type="link")
depends_on("lapack", type="link")
depends_on("scalapack", type="link")
depends_on("mpi")
# Library dependencies
with when("+use_external_ntpoly"):
depends_on("ntpoly")
depends_on("ntpoly@3:", when="@2.11:")
conflicts("^ntpoly@3:", when="@:2.10")
with when("+use_external_elpa"):
depends_on("elpa+cuda", when="+cuda")
depends_on("elpa~cuda", when="~cuda")
with when("+enable_sips"):
depends_on("slepc+cuda", when="+cuda")
depends_on("slepc~cuda", when="~cuda")
depends_on("petsc+cuda", when="+cuda")
depends_on("petsc~cuda", when="~cuda")
with when("+use_external_superlu"):
depends_on("superlu-dist+cuda", when="+cuda")
depends_on("superlu-dist~cuda", when="~cuda")
with when("+enable_pexsi +use_external_pexsi"):
depends_on("pexsi+fortran")
depends_on("superlu-dist+cuda", when="+cuda")
depends_on("superlu-dist~cuda", when="~cuda")
conflicts("^pexsi@2:", when="@:2.11")
with when("+use_external_omm"):
depends_on("omm")
depends_on("matrix-switch") # Direct dependency
with when("+dlaf"):
depends_on("dla-future-fortran")
conflicts("dla-future~cuda", when="+cuda")
conflicts("dla-future+cuda", when="~cuda")
def cmake_args(self):
libs_names = ["scalapack", "lapack", "blas"]
# External libraries
if self.spec.satisfies("+use_external_elpa"):
libs_names.append("elpa")
if self.spec.satisfies("+use_external_ntpoly"):
libs_names.append("ntpoly")
if self.spec.satisfies("+use_external_superlu"):
libs_names.append("superlu-dist")
if self.spec.satisfies("+use_external_pexsi"):
libs_names.append("superlu-dist")
libs_names.append("pexsi")
if self.spec.satisfies("+use_external_omm"):
libs_names.append("omm")
libs_names.append("matrix-switch")
if self.spec.satisfies("+dlaf"):
libs_names.append("dla-future-fortran")
lib_paths, inc_paths, libs = [], [], []
for lib in libs_names:
lib_paths.extend(self.spec[lib].libs.directories)
libs.extend(self.spec[lib].libs.names)
try:
inc_paths.extend(self.spec[lib].headers.directories)
# Deal with Fortran modules
for path in self.spec[lib].headers:
# Add path to .mod files
# headers.directories only add path up to include/
if path.endswith(".mod"):
inc_paths.append(os.path.dirname(path))
except NoHeadersError:
pass
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("ENABLE_DLAF", "dlaf"),
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_EXTERNAL_PEXSI", "use_external_pexsi"),
self.define_from_variant("USE_MPI_IALLGATHER", "use_mpi_iallgather"),
self.define("ENABLE_TESTS", self.run_tests),
self.define("ENABLE_C_TESTS", self.run_tests),
self.define_from_variant("USE_GPU_CUDA", "cuda"),
self.define("LIB_PATHS", ";".join(set(lib_paths))),
self.define("LIBS", ";".join(set(libs))),
]
if not self.spec.satisfies("+use_external_elpa"):
args.append(
self.define(f"USE_ELPA_{self.spec.variants['internal_elpa_version'].value}", True)
)
if self.spec.variants["elpa2_kernel"].value != "none":
args.append(self.define_from_variant("ELPA2_KERNEL", "elpa2_kernel"))
if self.spec.satisfies("^elpa+cuda"):
elpa_gpu_string = "nvidia-gpu" if self.spec.satisfies("^elpa@2021:") else "gpu"
args.append(self.define(ELSI_ELPA_GPU_STRING, elpa_gpu_string))
args.append(self.define("INC_PATHS", ";".join(set(inc_paths))))
# 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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