From 0facda31eb8701079512848fb43d8b8263652119 Mon Sep 17 00:00:00 2001 From: Emil Briggs <290825+elbriggs@users.noreply.github.com> Date: Wed, 19 Jul 2023 02:30:37 -0400 Subject: rmgdft: add v5.3.1, v5.4.0 and cuda variant (#37813) Co-authored-by: Massimiliano Culpo --- var/spack/repos/builtin/packages/rmgdft/package.py | 43 ++++++++++++++++------ 1 file changed, 32 insertions(+), 11 deletions(-) diff --git a/var/spack/repos/builtin/packages/rmgdft/package.py b/var/spack/repos/builtin/packages/rmgdft/package.py index 7f7af92286..dea1afcfe6 100644 --- a/var/spack/repos/builtin/packages/rmgdft/package.py +++ b/var/spack/repos/builtin/packages/rmgdft/package.py @@ -7,7 +7,7 @@ from spack.package import * -class Rmgdft(CMakePackage): +class Rmgdft(CMakePackage, CudaPackage): """RMGDFT is a high performance real-space density functional code designed for large scale electronic structure calculations.""" @@ -16,14 +16,12 @@ class Rmgdft(CMakePackage): maintainers("elbriggs") tags = ["ecp", "ecp-apps"] version("master", branch="master") + version("5.4.0", tag="v5.4.0") + version("5.3.1", tag="v5.3.1") version("5.2.0", tag="v5.2.0") version("5.0.5", tag="v5.0.5") version("5.0.4", tag="v5.0.4") version("5.0.1", tag="v5.0.1") - version("4.3.1", tag="v4.3.1") - version("4.3.0", tag="v4.3.0") - version("4.2.2", tag="v4.2.2") - version("4.2.1", tag="v4.2.1") variant( "build_type", @@ -36,6 +34,8 @@ class Rmgdft(CMakePackage): variant("local_orbitals", default=True, description="Build O(N) variant.") + variant("rocm", default=False, description="Build rocm enabled variant.") + # Normally we want this but some compilers (e.g. IBM) are # very slow when this is on so provide the option to disable variant( @@ -63,6 +63,11 @@ class Rmgdft(CMakePackage): depends_on("fftw-api@3") depends_on("mpi") depends_on("hdf5") + depends_on("cuda", when="+cuda") + with when("+rocm"): + depends_on("hipblas") + depends_on("rocfft") + depends_on("rocsolver") # RMG is a hybrid MPI/threads code and performance is # highly dependent on the threading model of the blas @@ -75,9 +80,18 @@ class Rmgdft(CMakePackage): @property def build_targets(self): spec = self.spec - targets = ["rmg-cpu"] - if "+local_orbitals" in spec: - targets.append("rmg-on-cpu") + if "+cuda" in spec: + targets = ["rmg-gpu"] + cuda_arch_list = spec.variants["cuda_arch"].value + cuda_arch = cuda_arch_list[0] + if cuda_arch != "none": + args.append("-DCUDA_FLAGS=-arch=sm_{0}".format(cuda_arch)) + if "+local_orbitals" in spec: + targets.append("rmg-on-gpu") + else: + targets = ["rmg-cpu"] + if "+local_orbitals" in spec: + targets.append("rmg-on-cpu") return targets def cmake_args(self): @@ -91,6 +105,8 @@ class Rmgdft(CMakePackage): args.append("-DUSE_INTERNAL_PSEUDOPOTENTIALS=1") else: args.append("-DUSE_INTERNAL_PSEUDOPOTENTIALS=0") + if "+cuda" in spec: + args.append("-DRMG_CUDA_ENABLED=1") return args def install(self, spec, prefix): @@ -99,9 +115,14 @@ class Rmgdft(CMakePackage): mkdirp(prefix.share.tests.RMG) with working_dir(self.build_directory): - install("rmg-cpu", prefix.bin) - if "+local_orbitals" in spec: - install("rmg-on-cpu", prefix.bin) + if "+cuda" in spec: + install("rmg-gpu", prefix.bin) + if "+local_orbitals" in spec: + install("rmg-on-gpu", prefix.bin) + else: + install("rmg-cpu", prefix.bin) + if "+local_orbitals" in spec: + install("rmg-on-cpu", prefix.bin) # install tests with working_dir(self.build_directory): -- cgit v1.2.3-60-g2f50