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quantum-espresso: add cuda support (#31869)

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Laura Bellentani 2022-09-06 22:45:57 +02:00 committed by GitHub
parent ab82cc5257
commit 92e0dbde03
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1 changed files with 43 additions and 12 deletions
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55
var/spack/repos/builtin/packages/quantum-espresso/package.py
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@ -3,7 +3,6 @@
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack.package import *
@ -18,7 +17,7 @@ class QuantumEspresso(CMakePackage):
url = "https://gitlab.com/QEF/q-e/-/archive/qe-6.6/q-e-qe-6.6.tar.gz"
git = "https://gitlab.com/QEF/q-e.git"
maintainers = ["ye-luo", "danielecesarini"]
maintainers = ["ye-luo", "danielecesarini", "bellenlau"]
version("develop", branch="develop")
version("7.1", sha256="d56dea096635808843bd5a9be2dee3d1f60407c01dbeeda03f8256a3bcfc4eb6")
@ -61,23 +60,46 @@ class QuantumEspresso(CMakePackage):
with when("+cmake"):
depends_on("cmake@3.14.0:", type="build")
conflicts("@:6.7", msg="+cmake works since QE v6.8")
# TODO
# variant(
# 'gpu', default='none', description='Builds with GPU support',
# values=('nvidia', 'none'), multi=False
# )
variant("libxc", default=False, description="Uses libxc")
depends_on("libxc@5.1.2:", when="+libxc")
variant("openmp", default=False, description="Enables openMP support")
variant("openmp", default=True, description="Enables OpenMP support")
# Need OpenMP threaded FFTW and BLAS libraries when configured
# with OpenMP support
with when("+openmp"):
conflicts("^fftw~openmp")
conflicts("^amdfftw~openmp")
conflicts("^openblas threads=none")
conflicts("^openblas threads=pthreads")
depends_on("fftw+openmp", when="^fftw")
depends_on("amdfftw+openmp", when="^amdfftw")
depends_on("openblas threads=openmp", when="^openblas")
depends_on("amdblis threads=openmp", when="^amdblis")
# Add Cuda Fortran support
# depends on NVHPC compiler, not directly on CUDA toolkit
with when("%nvhpc"):
variant(
"cuda",
default=False,
description="Build with CUDA Fortran",
)
with when("+cuda"):
# GPUs are enabled since v6.6
conflicts("@:6.5")
# cuda version >= 10.1
# conflicts("cuda@:10.0.130")
# bugs with following nvhpcsdk versions and +openmp
with when("+openmp"):
conflicts(
"%nvhpc@21.11:22.3",
msg="bugs with NVHPCSDK from v21.11 to v22.3, OpenMP and GPU",
)
# only cmake is supported
conflicts("~cmake", msg="Only CMake supported for GPU-enabled version")
# NVTX variant for profiling
# requires linking to CUDA runtime APIs , handled by CMake
variant("nvtx", default=False, description="Enables NVTX markers for profiling")
with when("+nvtx~cuda"):
depends_on("cuda")
# Apply upstream patches by default. Variant useful for 3rd party
# patches which are incompatible with upstream patches
@ -89,6 +111,9 @@ class QuantumEspresso(CMakePackage):
with when("+mpi"):
depends_on("mpi")
variant("scalapack", default=True, description="Enables scalapack support")
with when("%nvhpc+cuda"):
# add mpi_gpu_aware variant, False by default
variant("mpigpu", default=False, description="Enables GPU-aware MPI operations")
with when("+scalapack"):
depends_on("scalapack")
@ -354,8 +379,14 @@ def cmake_args(self):
self.define_from_variant("QE_ENABLE_SCALAPACK", "scalapack"),
self.define_from_variant("QE_ENABLE_ELPA", "elpa"),
self.define_from_variant("QE_ENABLE_LIBXC", "libxc"),
self.define_from_variant("QE_ENABLE_CUDA", "cuda"),
self.define_from_variant("QE_ENABLE_PROFILE_NVTX", "nvtx"),
self.define_from_variant("QE_ENABLE_MPI_GPU_AWARE", "mpigpu"),
]
if "+cuda" in self.spec:
cmake_args.append(self.define("QE_ENABLE_OPENACC", True))
# QE prefers taking MPI compiler wrappers as CMake compilers.
if "+mpi" in spec:
cmake_args.append(self.define("CMAKE_C_COMPILER", spec["mpi"].mpicc))