zhangyiss/spack
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

elsi: improve package and add external libOMM (#44865)

Browse Source 
Add MatrixSwitch package
Add libOMM package
Use libOMM as external in ELSI
Add include paths for all libraries
Fortran modules need one directory up (can't use libs.directories since they are just the include/ directories)
This commit is contained in:
Rocco Meli 2024-07-03 08:56:30 +02:00 committed by GitHub
parent dcf13af459
commit c0f80e9117
No known key found for this signature in database
GPG Key ID: B5690EEEBB952194
3 changed files with 174 additions and 12 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

75
var/spack/repos/builtin/packages/elsi/package.py
View File

@ -4,6 +4,7 @@
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
import os.path
from spack.error import NoHeadersError
from spack.package import *
@ -18,10 +19,19 @@ class Elsi(CMakePackage, CudaPackage):
license("BSD-3-Clause")
version("2.10.1", sha256="b3c7526d46a9139a26680787172a3df15bc648715a35bdf384053231e94ab829")
version("2.2.1", sha256="5b4b2e8fa4b3b68131fe02cc1803a884039b89a1b1138af474af66453bec0b4d")
version(
"2.2.1",
sha256="5b4b2e8fa4b3b68131fe02cc1803a884039b89a1b1138af474af66453bec0b4d",
deprecated=True,
)
version("master", branch="master")
variant("add_underscore", default=True, description="Suffix C functions with an underscore")
variant(
"add_underscore",
default=True,
description="Suffix C functions with an underscore",
when="@2.2.1",
)
variant(
"elpa2_kernel",
default="none",
@ -33,9 +43,21 @@ class Elsi(CMakePackage, CudaPackage):
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")
variant(
"use_mpi_iallgather", default=True, description="Use non-blocking collective MPI functions"
"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",
@ -52,10 +74,10 @@ class Elsi(CMakePackage, CudaPackage):
depends_on("mpi")
# Library dependencies
depends_on("ntpoly", when="+use_external_ntpoly")
with when("+use_external_elpa"):
depends_on("elpa+cuda", when="+cuda")
depends_on("elpa~cuda", when="~cuda")
depends_on("ntpoly", when="+use_external_ntpoly")
with when("+enable_sips"):
depends_on("slepc+cuda", when="+cuda")
depends_on("slepc~cuda", when="~cuda")
@ -64,6 +86,13 @@ class Elsi(CMakePackage, CudaPackage):
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")
with when("+use_external_omm"):
depends_on("omm")
depends_on("matrix-switch") # Direct dependency
def cmake_args(self):
libs_names = ["scalapack", "lapack", "blas"]
@ -75,12 +104,30 @@ def cmake_args(self):
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")
lib_paths, libs = [], []
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),
@ -91,22 +138,26 @@ def cmake_args(self):
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_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(lib_paths)),
self.define("LIBS", ";".join(libs)),
self.define(f"USE_ELPA_{self.spec.variants['internal_elpa_version'].value}", True),
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("+use_external_elpa"):
elpa_module = find(self.spec["elpa"].prefix, "elpa.mod")
args.append(self.define("INC_PATHS", os.path.dirname(elpa_module[0])))
args.append(self.define("INC_PATHS", ";".join(set(inc_paths))))
# Only when using fujitsu compiler
if self.spec.satisfies("%fj"):

53
var/spack/repos/builtin/packages/matrix-switch/package.py Normal file
View File

@ -0,0 +1,53 @@
# 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)
from spack.package import *
class MatrixSwitch(CMakePackage):
"""Intermediary interface between high-level routines for
physics-related algorithms and low-level routines dealing
with matrix storage and manipulation."""
homepage = "https://gitlab.com/ElectronicStructureLibrary/omm/matrixswitch"
url = "https://gitlab.com/ElectronicStructureLibrary/omm/matrixswitch/-/archive/1.2.1/matrixswitch-1.2.1.tar.gz"
git = "https://gitlab.com/ElectronicStructureLibrary/omm/matrixswitch.git"
maintainers("RMeli")
license("BSD-2-Clause", checked_by="RMeli")
version("1.2.1", sha256="a3c2bac20435a8217cd1a1abefa8b7f8c52b1c6f55a75b2861565ade5ecfe37f")
version("master", branch="master")
variant("lapack", default=True, description="Build with LAPACK interface.")
variant("mpi", default=True, description="Build with MPI support.")
variant("scalapack", default=True, when="+mpi", description="Build with ScaLAPACK interface.")
variant("dbcsr", default=False, when="+mpi", description="Build with DBCSR interface.")
depends_on("cmake@3.22:", type="build")
generator("ninja")
depends_on("lapack", when="+lapack")
depends_on("mpi", when="+mpi")
depends_on("scalapack", when="+scalapack")
depends_on("dbcsr~shared", when="+dbcsr") # Expects static library (FindCustomDbcsr)
def cmake_args(self):
args = [
self.define_from_variant("WITH_LAPACK", "lapack"),
self.define_from_variant("WITH_MPI", "mpi"),
self.define_from_variant("WITH_SCALAPACK", "scalapack"),
self.define_from_variant("WITH_DBCSR", "dbcsr"),
]
if self.spec.satisfies("+dbcsr"):
args.append(self.define("DBCSR_ROOT", self.spec["dbcsr"].prefix))
return args
@property
def libs(self):
return find_libraries("libmatrixswitch", root=self.home, recursive=True, shared=False)

58
var/spack/repos/builtin/packages/omm/package.py Normal file
View File

@ -0,0 +1,58 @@
# 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)
from spack.package import *
class Omm(CMakePackage):
"""Solution of Kohn-Sham equations using the Orbital Minimization Method (OMM)."""
homepage = "https://gitlab.com/ElectronicStructureLibrary/omm/libomm"
url = "https://gitlab.com/ElectronicStructureLibrary/omm/libomm/-/archive/1.2.1/libomm-1.2.1.tar.gz"
git = "https://gitlab.com/ElectronicStructureLibrary/omm/libomm.git"
maintainers("RMeli")
license("BSD-2-Clause", checked_by="RMeli")
version("1.2.1", sha256="4876990056efabdd83b0caad52ed56632d9926b61d73fe3efbd04d0f8d242ede")
version("master", branch="master")
variant("lapack", default=True, description="Build libOMM with LAPACK interface.")
variant("mpi", default=True, description="Build libOMM with MPI support.")
variant(
"scalapack",
default=True,
when="+mpi",
description="Build libOMM with ScaLAPACK interface.",
)
variant("dbcsr", default=False, when="+mpi", description="Build libOMM with DBCSR interface.")
depends_on("cmake@3.22:", type="build")
generator("ninja")
depends_on("lapack", when="+lapack")
depends_on("mpi", when="+mpi")
depends_on("scalapack", when="+scalapack")
depends_on("dbcsr~shared", when="+dbcsr") # Expects static library (FindCustomDbcsr)
depends_on("matrix-switch")
depends_on("matrix-switch+lapack", when="+lapack")
depends_on("matrix-switch+mpi", when="+mpi")
depends_on("matrix-switch+scalapack", when="+scalapack")
depends_on("matrix-switch+dbcsr", when="+dbcsr")
def cmake_args(self):
args = [
self.define_from_variant("WITH_LAPACK", "lapack"),
self.define_from_variant("WITH_MPI", "mpi"),
self.define_from_variant("WITH_SCALAPACK", "scalapack"),
self.define_from_variant("WITH_DBCSR", "dbcsr"),
]
if self.spec.satisfies("+dbcsr"):
args.append(self.define("DBCSR_ROOT", self.spec["dbcsr"].prefix))
return args