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update sirius package.py (#43872)

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Simon Pintarelli 2024-05-02 08:23:10 +02:00 committed by GitHub
parent 4e876b4014
commit 7f4f42894d
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1 changed files with 68 additions and 4 deletions
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72
var/spack/repos/builtin/packages/sirius/package.py
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@ -108,6 +108,15 @@ class Sirius(CMakePackage, CudaPackage, ROCmPackage):
)
variant("nvtx", default=False, description="Use NVTX profiler")
with when("@7.6:"):
variant(
"pugixml",
default=False,
description="Enable direct reading of UPF v2 pseudopotentials",
)
conflicts("+tests~pugixml")
depends_on("pugixml", when="+pugixml")
depends_on("cmake@3.23:", type="build")
depends_on("mpi")
depends_on("gsl")
@ -162,18 +171,38 @@ class Sirius(CMakePackage, CudaPackage, ROCmPackage):
depends_on("dla-future +cuda", when="+cuda")
depends_on("dla-future +rocm", when="+rocm")
conflicts("^pika@:0.22.1", when="+cuda")
conflicts("^pika@:0.22.1", when="+rocm")
depends_on("rocblas", when="+rocm")
depends_on("rocsolver", when="@7.5.0: +rocm")
# FindHIP cmake script only works for < 4.1, but HIP 4.1 is not provided by spack anymore
conflicts("+rocm", when="@:7.2.0")
conflicts("^libxc@5.0.0") # known to produce incorrect results
conflicts("+single_precision", when="@:7.2.4")
conflicts("+scalapack", when="^cray-libsci")
# Propagate openmp to blas
depends_on("openblas threads=openmp", when="+openmp ^[virtuals=blas] openblas")
depends_on("openblas threads=openmp", when="+openmp ^[virtuals=blas,lapack] openblas")
depends_on("amdblis threads=openmp", when="+openmp ^[virtuals=blas] amdblis")
depends_on("blis threads=openmp", when="+openmp ^[virtuals=blas] blis")
depends_on("intel-mkl threads=openmp", when="+openmp ^[virtuals=blas] intel-mkl")
depends_on(
"intel-mkl threads=openmp", when="+openmp ^[virtuals=blas,lapack,fftw-api] intel-mkl"
)
depends_on(
"intel-oneapi-mkl threads=openmp",
when="+openmp ^[virtuals=blas,lapack,fftw-api] intel-oneapi-mkl",
)
depends_on(
"intel-oneapi-mkl+cluster",
when="+scalapack ^[virtuals=blas,lapack,fftw-api] intel-oneapi-mkl",
)
conflicts("intel-mkl", when="@develop") # TODO: Change to @7.5.3
# MKLConfig.cmake introduced in 2021.3
conflicts("intel-oneapi-mkl@:2021.2", when="^intel-oneapi-mkl")
depends_on("wannier90", when="@7.5.0: +wannier90")
depends_on("wannier90+shared", when="@7.5.0: +wannier90+shared")
@ -183,7 +212,7 @@ class Sirius(CMakePackage, CudaPackage, ROCmPackage):
depends_on("eigen@3.4.0:", when="@7.3.2: +tests")
depends_on("costa", when="@7.3.2:")
depends_on("costa+shared", when="@7.3.2:")
with when("@7.5: +memory_pool"):
depends_on("umpire~cuda~rocm", when="~cuda~rocm")
@ -218,6 +247,7 @@ def cmake_args(self):
self.define_from_variant(cm_label + "USE_PROFILER", "profiler"),
self.define_from_variant(cm_label + "USE_NVTX", "nvtx"),
self.define_from_variant(cm_label + "USE_WANNIER90", "wannier90"),
self.define_from_variant(cm_label + "USE_PUGIXML", "pugixml"),
self.define_from_variant("BUILD_SHARED_LIBS", "shared"),
self.define_from_variant("BUILD_TESTING", "tests"),
]
@ -250,9 +280,43 @@ def cmake_args(self):
if "^cray-libsci" in spec:
args.append(self.define(cm_label + "USE_CRAY_LIBSCI", "ON"))
if spec["blas"].name in ["intel-mkl", "intel-parallel-studio", "intel-oneapi-mkl"]:
if spec["blas"].name in INTEL_MATH_LIBRARIES:
args.append(self.define(cm_label + "USE_MKL", "ON"))
if spec.satisfies("@develop"): # TODO: Change to @7.5.3:
mkl_mapper = {
"threading": {
"none": "sequential",
"openmp": "gnu_thread",
"tbb": "tbb_thread",
},
"mpi": {"intel-mpi": "intelmpi", "mpich": "mpich", "openmpi": "openmpi"},
}
mkl_threads = mkl_mapper["threading"][
spec["intel-oneapi-mkl"].variants["threads"].value
]
mpi_provider = spec["mpi"].name
if mpi_provider in ["mpich", "cray-mpich", "mvapich", "mvapich2"]:
mkl_mpi = mkl_mapper["mpi"]["mpich"]
else:
mkl_mpi = mkl_mapper["mpi"][mpi_provider]
args.extend(
[
self.define("MKL_INTERFACE", "lp64"),
self.define("MKL_THREADING", mkl_threads),
self.define("MKL_MPI", mkl_mpi),
]
)
if "+scalapack" in self.spec:
# options provided by `MKLConfig.cmake`
args.extend(
[self.define("ENABLE_BLACS", "On"), self.define("ENABLE_SCALAPACK", "On")]
)
if "+elpa" in spec:
elpa_incdir = os.path.join(spec["elpa"].headers.directories[0], "elpa")
args.append(self.define(cm_label + "ELPA_INCLUDE_DIR", elpa_incdir))