diff options
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/quantum-espresso/package.py | 55 |
1 files changed, 43 insertions, 12 deletions
diff --git a/var/spack/repos/builtin/packages/quantum-espresso/package.py b/var/spack/repos/builtin/packages/quantum-espresso/package.py index 127d6e980f..acc07692cf 100644 --- a/var/spack/repos/builtin/packages/quantum-espresso/package.py +++ b/var/spack/repos/builtin/packages/quantum-espresso/package.py @@ -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 @@ class QuantumEspresso(CMakePackage): 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)) |