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-rw-r--r--var/spack/repos/builtin/packages/elsi/package.py75
-rw-r--r--var/spack/repos/builtin/packages/matrix-switch/package.py53
-rw-r--r--var/spack/repos/builtin/packages/omm/package.py58
3 files changed, 174 insertions, 12 deletions
diff --git a/var/spack/repos/builtin/packages/elsi/package.py b/var/spack/repos/builtin/packages/elsi/package.py
index 52174b9829..9ba1210b07 100644
--- a/var/spack/repos/builtin/packages/elsi/package.py
+++ b/var/spack/repos/builtin/packages/elsi/package.py
@@ -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 @@ class Elsi(CMakePackage, CudaPackage):
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 @@ class Elsi(CMakePackage, CudaPackage):
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"):
diff --git a/var/spack/repos/builtin/packages/matrix-switch/package.py b/var/spack/repos/builtin/packages/matrix-switch/package.py
new file mode 100644
index 0000000000..ee1a10a8ee
--- /dev/null
+++ b/var/spack/repos/builtin/packages/matrix-switch/package.py
@@ -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)
diff --git a/var/spack/repos/builtin/packages/omm/package.py b/var/spack/repos/builtin/packages/omm/package.py
new file mode 100644
index 0000000000..3b8ead80db
--- /dev/null
+++ b/var/spack/repos/builtin/packages/omm/package.py
@@ -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
generated by cgit v1.2.3-70-g09d2 (git 2.46.0) at 2025-04-19 05:07:47 +0000