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Commit 944043b9 authored by one's avatar one
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Add SIRIUS 7.10.0 and a patch for ROCm < 6.0.0

parent 736b1c77
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repos/spack_repo/hygon/tsoc/packages/sirius/deviceprop-uuid.patch 0 → 100644
View file @ 944043b9
diff --git a/src/core/acc/acc.hpp b/src/core/acc/acc.hpp
index 134a9bfc4..96981bf76 100644
--- a/src/core/acc/acc.hpp
+++ b/src/core/acc/acc.hpp
@@ -337,10 +337,11 @@ get_uuid(int device_id__)
cudaDeviceProp devprop;
+ CALL_DEVICE_API(GetDeviceProperties, (&devprop, device_id__));
+ auto const& uuid_bytes = devprop.uuid.bytes;
#elif defined(SIRIUS_ROCM)
- hipDeviceProp_t devprop;
+ hipUUID uuid;
+ CALL_DEVICE_API(DeviceGetUuid, (&uuid, device_id__));
+ auto const& uuid_bytes = uuid.bytes;
#endif
- CALL_DEVICE_API(GetDeviceProperties, (&devprop, device_id__));
-
std::stringstream s;
-#if defined(SIRIUS_CUDA)
for (int i = 0; i < 16; i++) {
@@ -349,9 +350,4 @@ get_uuid(int device_id__)
}
- s << std::hex << std::setw(2) << std::setfill('0') << (int)devprop.uuid.bytes[i];
- }
-#elif defined(SIRIUS_ROCM)
- for (int i = 0; i < 16; ++i) {
- s << std::hex << devprop.uuid.bytes[i];
+ s << std::hex << std::setw(2) << std::setfill('0') << (int)uuid_bytes[i];
}
-#endif
return s.str();
repos/spack_repo/hygon/tsoc/packages/sirius/fj.patch 0 → 100644
View file @ 944043b9
diff --git a/src/hamiltonian/hamiltonian.cpp b/src/hamiltonian/hamiltonian.cpp
index 54a91df..ea66ecf 100644
--- a/src/hamiltonian/hamiltonian.cpp
+++ b/src/hamiltonian/hamiltonian.cpp
@@ -74,7 +74,7 @@ Hamiltonian0<T>::Hamiltonian0(Potential& potential__, bool precompute_lapw__)
for (int j1 = 0; j1 <= j2; j1++) {
int lm1 = type.indexb(j1).lm;
int idxrf1 = type.indexb(j1).idxrf;
- hmt_[ia](j1, j2) = atom.radial_integrals_sum_L3<spin_block_t::nm>(idxrf1, idxrf2,
+ hmt_[ia](j1, j2) = atom.template radial_integrals_sum_L3<spin_block_t::nm>(idxrf1, idxrf2,
type.gaunt_coefs().gaunt_vector(lm1, lm2));
hmt_[ia](j2, j1) = std::conj(hmt_[ia](j1, j2));
}
repos/spack_repo/hygon/tsoc/packages/sirius/libxc7.patch 0 → 100644
View file @ 944043b9
--- a/src/potential/xc_functional_base.hpp
+++ b/src/potential/xc_functional_base.hpp
@@ -15,6 +15,13 @@
#define __XC_FUNCTIONAL_BASE_HPP__
#include <xc.h>
+
+/* libxc >= 7 split the functional definition in a different file from xc.h */
+
+#if (XC_MAJOR_VERSION >= 7)
+#include <xc_funcs.h>
+#endif
+
#include <string.h>
#include <memory>
#include <map>
repos/spack_repo/hygon/tsoc/packages/sirius/package.py 0 → 100644
View file @ 944043b9
# Copyright Spack Project Developers. See COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
import os
from spack_repo.builtin.build_systems.cmake import CMakePackage
from spack_repo.builtin.build_systems.cuda import CudaPackage
from spack_repo.builtin.build_systems.rocm import ROCmPackage
from spack.package import *
class Sirius(CMakePackage, CudaPackage, ROCmPackage):
"""Domain specific library for electronic structure calculations"""
homepage = "https://github.com/electronic-structure/SIRIUS"
url = "https://github.com/electronic-structure/SIRIUS/archive/v6.1.5.tar.gz"
list_url = "https://github.com/electronic-structure/SIRIUS/releases"
git = "https://github.com/electronic-structure/SIRIUS.git"
maintainers(
"simonpintarelli", "haampie", "dev-zero", "AdhocMan", "toxa81", "RMeli", "mtaillefumier"
)
license("BSD-2-Clause")
version("develop", branch="develop")
version("master", branch="master")
version("7.10.0", sha256="ef02f2a899ccd72803bed3c4b7460457e67d99a68e0d6e5ab157566a1e6abf4f")
version("7.9.0", sha256="c36e9a00637b9626f83c0db740751440bfe06ef4c8d7cadb9822dd3cf03c1046")
version("7.8.0", sha256="2cd2f98d35fb9e0a8f6d68714c6f8d682895781d564e91ef6685d92569ffd413")
version("7.7.1", sha256="6039c84197d9e719e826f98b840cff19bc513887b443f97c0099d3c8b908efed")
version("7.7.0", sha256="be0bdc76db9eb8afdcb950f0ccaf7535b8e85d72a4232dc92246f54fa68d9d7b")
version("7.6.2", sha256="1ba92942aa39b49771677cc8bf1c94a0b4350eb45bf3009318a6c2350b46a276")
version("7.6.1", sha256="16a114dc17e28697750585820e69718a96e6929f88406d266c75cf9a7cdbdaaa")
version("7.6.0", sha256="e424206fecb35bb2082b5c87f0865a9536040e984b88b041e6f7d531f8a65b20")
version("7.5.2", sha256="9ae01935578532c84f1d0d673dbbcdd490e26be22efa6c4acf7129f9dc1a0c60")
version("7.5.1", sha256="aadfa7976e90a109aeb1677042454388a8d1a50d75834d59c86c8aef06bc12e4")
version("7.5.0", sha256="c583f88ffc02e9acac24e786bc35c7c32066882d2f70a1e0c14b5780b510365d")
version("7.4.3", sha256="015679a60a39fa750c5d1bd8fb1ce73945524bef561270d8a171ea2fd4687fec")
version("7.4.0", sha256="f9360a695a1e786d8cb9d6702c82dd95144a530c4fa7e8115791c7d1e92b020b")
version("7.3.2", sha256="a256508de6b344345c295ad8642dbb260c4753cd87cc3dd192605c33542955d7")
version("7.3.1", sha256="8bf9848b8ebf0b43797fd359adf8c84f00822de4eb677e3049f22baa72735e98")
version("7.3.0", sha256="69b5cf356adbe181be6c919032859c4e0160901ff42a885d7e7ea0f38cc772e2")
variant("shared", default=True, description="Build shared libraries")
variant("openmp", default=True, description="Build with OpenMP support")
variant("fortran", default=False, description="Build Fortran bindings")
variant("python", default=False, description="Build Python bindings")
variant("memory_pool", default=True, description="Build with memory pool")
variant("elpa", default=False, description="Use ELPA")
variant("dlaf", default=False, when="@7.5.0:", description="Use DLA-Future")
variant("vdwxc", default=False, description="Enable libvdwxc support")
variant("scalapack", default=False, description="Enable scalapack support")
variant("magma", default=False, description="Enable MAGMA support")
variant("nlcglib", default=False, description="Enable robust wave function optimization")
variant("vcsqnm", default=False, description="Enable lattice relaxation")
variant("wannier90", default=False, description="Enable Wannier90 library")
variant(
"build_type",
default="Release",
description="CMake build type",
values=("Debug", "Release", "RelWithDebInfo"),
)
variant("apps", default=True, description="Build applications")
variant("tests", default=False, description="Build tests")
variant("single_precision", default=False, description="Use single precision arithmetics")
variant(
"profiler", default=True, description="Use internal profiler to measure execution time"
)
variant("nvtx", default=False, description="Use NVTX profiler")
variant("dftd3", default=False, description="Enable dft-d3 corrections", when="@7.9.0:")
variant("dftd4", default=False, description="Enable dft-d4 corrections", when="@7.9.0:")
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("cxx", type="build")
depends_on("c", type="build")
depends_on("fortran", type="build")
depends_on("cmake@3.25:", type="build")
depends_on("mpi")
depends_on("gsl")
depends_on("blas")
depends_on("lapack")
depends_on("fftw-api@3")
depends_on("libxc@3.0.0:")
depends_on("libxc@4.0.0:", when="@7.2.0:")
depends_on("libxc@:7", when="@:7.5")
depends_on("spglib")
depends_on("hdf5+hl")
depends_on("pkgconfig", type="build")
depends_on("fmt", when="@7.8:")
depends_on("simple-dftd3 build_system=cmake", when="+dftd3")
depends_on("dftd4 build_system=cmake", when="+dftd4")
# Python module
depends_on("python", when="+python", type=("build", "run"))
depends_on("python", when="@:6", type=("build", "run"))
depends_on("py-numpy", when="+python", type=("build", "run"))
depends_on("py-scipy", when="+python", type=("build", "run"))
depends_on("py-h5py", when="+python", type=("build", "run"))
depends_on("py-mpi4py", when="+python", type=("build", "run"))
depends_on("py-pyyaml", when="+python", type=("build", "run"))
depends_on("py-mpi4py", when="+python", type=("build", "run"))
depends_on("py-voluptuous", when="+python", type=("build", "run"))
depends_on("py-pybind11", when="+python", type=("build", "run"))
extends("python", when="+python")
depends_on("magma", when="+magma")
with when("@7.0.1:"):
depends_on("spfft@0.9.13:")
depends_on("spfft+single_precision", when="+single_precision")
depends_on("spfft+cuda", when="+cuda")
depends_on("spfft+rocm", when="+rocm")
depends_on("spfft+openmp", when="+openmp")
with when("@7.0.2:"):
depends_on("spla@1.1.0:")
depends_on("spla+cuda", when="+cuda")
depends_on("spla+rocm", when="+rocm")
# spla removed the openmp option in 1.6.0
conflicts("^spla@:1.5~openmp", when="+openmp")
with when("@7.8:"):
conflicts("nlcglib@:1.2")
patch("libxc7.patch", when="@7.6.0:7.6.1")
patch(
"https://github.com/electronic-structure/SIRIUS/commit/dd07010f7b49f31b7e3bb1b4e47f3d9ac3a0c0b4.patch?full_index=1",
sha256="dd680f8c47a0fc29097cae5cd1e72dfdbcf95f93089f73fb3f2fe9e750125d6f",
when="@7.6.0:7.6.1 +pugixml",
)
depends_on("nlcglib", when="+nlcglib")
depends_on("nlcglib+rocm", when="+nlcglib+rocm")
depends_on("nlcglib+cuda", when="+nlcglib+cuda")
depends_on("libvdwxc@0.3.0:+mpi", when="+vdwxc")
depends_on("scalapack", when="+scalapack")
with when("+dlaf"):
depends_on("dla-future@0.3.0:")
depends_on("dla-future +scalapack", when="+scalapack")
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,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-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",
)
# 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")
depends_on("elpa+openmp", when="+elpa+openmp")
depends_on("elpa~openmp", when="+elpa~openmp")
depends_on("eigen@3.4.0:", when="@7.3.2: +tests")
depends_on("eigen@3.4.0:", when="@7.7: +vcsqnm")
depends_on("costa+shared", when="@7.3.2:")
with when("@7.5: +memory_pool"):
depends_on("umpire~cuda~rocm", when="~cuda~rocm")
depends_on("umpire+cuda~device_alloc", when="+cuda")
depends_on("umpire+rocm~device_alloc", when="+rocm")
patch("fj.patch", when="@7.3.2: %fj")
# Workaround for hipDeviceProp_t::uuid not available in ROCm < 6.0
patch("deviceprop-uuid.patch", when="@:7.10.0 +rocm")
def cmake_args(self):
spec = self.spec
cm_label = ""
if "@7.5:" in spec:
cm_label = "SIRIUS_"
args = [
self.define_from_variant(cm_label + "USE_OPENMP", "openmp"),
self.define_from_variant(cm_label + "USE_ELPA", "elpa"),
self.define_from_variant(cm_label + "USE_MAGMA", "magma"),
self.define_from_variant(cm_label + "USE_NLCGLIB", "nlcglib"),
self.define_from_variant(cm_label + "USE_VDWXC", "vdwxc"),
self.define_from_variant(cm_label + "USE_MEMORY_POOL", "memory_pool"),
self.define_from_variant(cm_label + "USE_SCALAPACK", "scalapack"),
self.define_from_variant(cm_label + "USE_DLAF", "dlaf"),
self.define_from_variant(cm_label + "CREATE_FORTRAN_BINDINGS", "fortran"),
self.define_from_variant(cm_label + "CREATE_PYTHON_MODULE", "python"),
self.define_from_variant(cm_label + "USE_CUDA", "cuda"),
self.define_from_variant(cm_label + "USE_ROCM", "rocm"),
self.define_from_variant(cm_label + "BUILD_APPS", "apps"),
self.define_from_variant(cm_label + "USE_FP32", "single_precision"),
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(cm_label + "USE_DFTD3", "dftd3"),
self.define_from_variant(cm_label + "USE_DFTD4", "dftd4"),
self.define_from_variant(cm_label + "USE_VCSQNM", "vcsqnm"),
self.define_from_variant("BUILD_SHARED_LIBS", "shared"),
self.define_from_variant("BUILD_TESTING", "tests"),
]
lapack = spec["lapack"]
blas = spec["blas"]
args.extend(
[
self.define("LAPACK_FOUND", "true"),
self.define("LAPACK_LIBRARIES", lapack.libs.joined(";")),
self.define("BLAS_FOUND", "true"),
self.define("BLAS_LIBRARIES", blas.libs.joined(";")),
]
)
if "+scalapack" in spec and "^cray-libsci" not in spec:
args.extend(
[
self.define(cm_label + "SCALAPACK_FOUND", "true"),
self.define(
cm_label + "SCALAPACK_INCLUDE_DIRS", spec["scalapack"].prefix.include
),
self.define(
cm_label + "SCALAPACK_LIBRARIES", spec["scalapack"].libs.joined(";")
),
]
)
if "^cray-libsci" in spec:
args.append(self.define(cm_label + "USE_CRAY_LIBSCI", "ON"))
if spec.satisfies("^[virtuals=blas] intel-oneapi-mkl"):
args.append(self.define(cm_label + "USE_MKL", "ON"))
if spec.satisfies("@7.6.0:"):
mkl_mapper = {
"threading": {
"none": "sequential",
"openmp": "gnu_thread",
"tbb": "tbb_thread",
},
"mpi": {
"intel-oneapi-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))
if "+cuda" in spec:
cuda_arch = spec.variants["cuda_arch"].value
if cuda_arch[0] != "none":
# Make SIRIUS handle it
if "@:7.4.3" in spec:
args.append(self.define("CMAKE_CUDA_ARCH", ";".join(cuda_arch)))
else:
args.append(self.define("CMAKE_CUDA_ARCHITECTURES", ";".join(cuda_arch)))
if "+rocm" in spec:
archs = ",".join(self.spec.variants["amdgpu_target"].value)
args.extend([self.define("CMAKE_HIP_ARCHITECTURES", archs)])
return args
\ No newline at end of file
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