make NVHPC a full toolchain with nvidia-compilers, NVHPCX and NVBLAS

easybuild/framework/easyblock.py

@@ -42,6 +42,7 @@
 * Caspar van Leeuwen (SURF)
 * Jan Andre Reuter (Juelich Supercomputing Centre)
 * Jasper Grimm (UoY)
+* Alex Domingo (Vrije Universiteit Brussel)
 """
 import concurrent
 import copy
@@ -2964,9 +2965,21 @@ def prepare_step(self, start_dir=True, load_tc_deps_modules=True):
             self.modules_tool.load(extra_modules)
 
         # Setup CUDA cache if required. If we don't do this, CUDA will use the $HOME for its cache files
-        if get_software_root('CUDA') or get_software_root('CUDAcore'):
+        if get_software_root('CUDA') or get_software_root('CUDAcore') or get_software_root('nvidia-compilers'):
             self.set_up_cuda_cache()
 
+        # Set CUDA compute capabilities from default value in nvidia-compiler/NVHPC toolchains
+        if get_software_root('nvidia-compilers'):
+            cuda_cc_cfg = self.cfg.get('cuda_compute_capabilities')
+            cuda_cc_opt = build_option('cuda_compute_capabilities')
+            cuda_cc_nvhpc = os.getenv('EBNVHPCCUDACC', None)
+            if not cuda_cc_cfg and not cuda_cc_opt and cuda_cc_nvhpc:
+                self.cfg['cuda_compute_capabilities'] = cuda_cc_nvhpc.split(',')
+                self.log.info(
+                    "Updated empty 'cuda_compute_capabilities' option with default CUDA compute capability "
+                    f"defined in nvidia-compilers: {self.cfg['cuda_compute_capabilities']}"
+                )
+
         # guess directory to start configure/build/install process in, and move there
         if start_dir:
             self.guess_start_dir()

easybuild/framework/easyconfig/templates.py

@@ -33,14 +33,14 @@
 * Fotis Georgatos (Uni.Lu, NTUA)
 * Kenneth Hoste (Ghent University)
 """
-import re
+import os
 import platform
+import re
 
 from easybuild.base import fancylogger
 from easybuild.tools.build_log import EasyBuildError
-from easybuild.tools.systemtools import get_shared_lib_ext, pick_dep_version
 from easybuild.tools.config import build_option
-
+from easybuild.tools.systemtools import get_shared_lib_ext, pick_dep_version
 
 _log = fancylogger.getLogger('easyconfig.templates', fname=False)
 
@@ -85,13 +85,18 @@
     'Python': 'py',
     'R': 'r',
 }
+TEMPLATE_CUDA_VERSION_NVHPC = [
+    'nvidia_compilers',
+    'NVHPC',
+]
 # template values which are only generated dynamically
 TEMPLATE_NAMES_DYNAMIC = {
     'arch': 'System architecture (e.g. x86_64, aarch64, ppc64le, ...)',
     'cuda_compute_capabilities': "Comma-separated list of CUDA compute capabilities, as specified via "
                                  "--cuda-compute-capabilities configuration option or "
                                  "via cuda_compute_capabilities easyconfig parameter",
     'cuda_cc_cmake': 'List of CUDA compute capabilities suitable for use with $CUDAARCHS in CMake 3.18+',
+    'cuda_cc_nvhpc': 'List of CUDA compute capabilities suitable for use with -gpu option in NVHPC compilers',
     'cuda_cc_space_sep': 'Space-separated list of CUDA compute capabilities',
     'cuda_cc_space_sep_no_period':
     "Space-separated list of CUDA compute capabilities, without periods (e.g. '80 90').",
@@ -424,6 +429,17 @@ def template_constant_dict(config, ignore=None, toolchain=None):
                     template_values['%sminver' % pref] = dep_version_parts[1]
                 template_values['%sshortver' % pref] = '.'.join(dep_version_parts[:2])
 
+    # step 2.1: CUDA templates in NVHPC
+    if toolchain is not None and hasattr(toolchain, 'name') and toolchain.name in TEMPLATE_CUDA_VERSION_NVHPC:
+        cuda_version = os.getenv("EBNVHPCCUDAVER", None)
+        if cuda_version:
+            cuda_version_parts = cuda_version.split('.')
+            template_values['cudaver'] = cuda_version
+            template_values['cudamajver'] = cuda_version_parts[0]
+            if len(cuda_version_parts) > 1:
+                template_values['cudaminver'] = cuda_version_parts[1]
+            template_values['cudashortver'] = '.'.join(cuda_version_parts[:2])
+
     # step 3: add remaining from config
     for name in TEMPLATE_NAMES_CONFIG:
         if name in ignore:
@@ -470,6 +486,7 @@ def template_constant_dict(config, ignore=None, toolchain=None):
         template_values['cuda_cc_space_sep_no_period'] = ' '.join(cc.replace('.', '') for cc in cuda_cc)
         template_values['cuda_cc_semicolon_sep'] = ';'.join(cuda_cc)
         template_values['cuda_cc_cmake'] = ';'.join(cc.replace('.', '') for cc in cuda_cc)
+        template_values['cuda_cc_nvhpc'] = ','.join(f"cc{cc.replace('.', '')}" for cc in cuda_cc)
         int_values = [cc.replace('.', '') for cc in cuda_cc]
         template_values['cuda_int_comma_sep'] = ','.join(int_values)
         template_values['cuda_int_space_sep'] = ' '.join(int_values)

easybuild/toolchains/compiler/nvhpc.py → easybuild/toolchains/compiler/nvidia_compilers.py

@@ -39,15 +39,13 @@
 import easybuild.tools.systemtools as systemtools
 from easybuild.tools.toolchain.compiler import Compiler
 
-
 TC_CONSTANT_NVHPC = "NVHPC"
 
 
-class NVHPC(Compiler):
-    """NVHPC compiler class
-    """
+class NvidiaCompilers(Compiler):
+    "NVHPC compiler class"
 
-    COMPILER_MODULE_NAME = ['NVHPC']
+    COMPILER_MODULE_NAME = ['nvidia-compilers']
 
     COMPILER_FAMILY = TC_CONSTANT_NVHPC
 

easybuild/toolchains/linalg/nvblas.py

@@ -0,0 +1,49 @@
+##
+# Copyright 2013-2025 Ghent University
+#
+# This file is part of EasyBuild,
+# originally created by the HPC team of Ghent University (http://ugent.be/hpc/en),
+# with support of Ghent University (http://ugent.be/hpc),
+# the Flemish Supercomputer Centre (VSC) (https://www.vscentrum.be),
+# Flemish Research Foundation (FWO) (http://www.fwo.be/en)
+# and the Department of Economy, Science and Innovation (EWI) (http://www.ewi-vlaanderen.be/en).
+#
+# https://github.com/easybuilders/easybuild
+#
+# EasyBuild is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation v2.
+#
+# EasyBuild is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with EasyBuild.  If not, see <http://www.gnu.org/licenses/>.
+##
+"""
+Support for BLAS and LAPACK libraries in NVHPC as toolchain linear algebra library.
+
+Authors:
+
+* Alex Domingo (Vrije Universiteit Brussel)
+"""
+
+from easybuild.tools.toolchain.linalg import LinAlg
+
+
+class NVBLAS(LinAlg):
+    """
+    NVIDIA HPC SDK distributes its own BLAS and LAPACK libraries based on a custom OpenBLAS
+    see https://docs.nvidia.com/hpc-sdk/compilers/hpc-compilers-user-guide/index.html#lapack-blas-and-ffts
+    """
+    BLAS_MODULE_NAME = ['NVHPC']
+    BLAS_LIB = ['blas']
+    BLAS_LIB_MT = ['blas']
+    BLAS_FAMILY = 'OpenBLAS'
+
+    LAPACK_IS_BLAS = False
+    LAPACK_MODULE_NAME = ['NVHPC']
+    LAPACK_LIB = ['lapack']
+    LAPACK_FAMILY = 'LAPACK'

easybuild/toolchains/linalg/nvscalapack.py

@@ -0,0 +1,57 @@
+##
+# Copyright 2012-2025 Ghent University
+#
+# This file is part of EasyBuild,
+# originally created by the HPC team of Ghent University (http://ugent.be/hpc/en),
+# with support of Ghent University (http://ugent.be/hpc),
+# the Flemish Supercomputer Centre (VSC) (https://www.vscentrum.be),
+# Flemish Research Foundation (FWO) (http://www.fwo.be/en)
+# and the Department of Economy, Science and Innovation (EWI) (http://www.ewi-vlaanderen.be/en).
+#
+# https://github.com/easybuilders/easybuild
+#
+# EasyBuild is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation v2.
+#
+# EasyBuild is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with EasyBuild.  If not, see <http://www.gnu.org/licenses/>.
+##
+"""
+Support for ScaLAPACK libraries in NVHPC as toolchain linear algebra library.
+
+Authors:
+
+* Alex Domingo (Vrije Universiteit Brussel)
+"""
+
+from easybuild.tools.toolchain.linalg import LinAlg
+
+
+class NVScaLAPACK(LinAlg):
+    """
+    NVIDIA HPC SDK distributes its own ScaLAPACK libraries
+    see https://docs.nvidia.com/hpc-sdk/compilers/hpc-compilers-user-guide/index.html#linking-with-scalapack
+    """
+    # the following emulates the `-Mscalapack` macro as defined in $NVHPC/compilers/bin/rcfiles/lin86rc
+    SCALAPACK_MODULE_NAME = ['NVHPC']
+    SCALAPACK_LIB_MAP = {'lp64_sc': '_lp64'}
+    SCALAPACK_LIB = ["scalapack%(lp64_sc)s", "lapack%(lp64_sc)s", "blas%(lp64_sc)s"]
+    SCALAPACK_LIB_MT = ["scalapack%(lp64_sc)s", "lapack%(lp64_sc)s", "blas%(lp64_sc)s"]
+    SCALAPACK_REQUIRES = ['LIBLAPACK', 'LIBBLAS']
+
+    def _set_scalapack_variables(self):
+        if self.options.get('i8', None):
+            # ilp64/i8
+            self.SCALAPACK_LIB_MAP.update({"lp64_sc": '_ilp64'})
+
+        super()._set_scalapack_variables()
+
+    def _set_blacs_variables(self):
+        """Skip setting BLACS related variables"""
+        pass

easybuild/toolchains/mpi/nvhpcx.py

@@ -0,0 +1,55 @@
+##
+# Copyright 2012-2025 Ghent University
+#
+# This file is part of EasyBuild,
+# originally created by the HPC team of Ghent University (http://ugent.be/hpc/en),
+# with support of Ghent University (http://ugent.be/hpc),
+# the Flemish Supercomputer Centre (VSC) (https://www.vscentrum.be),
+# Flemish Research Foundation (FWO) (http://www.fwo.be/en)
+# and the Department of Economy, Science and Innovation (EWI) (http://www.ewi-vlaanderen.be/en).
+#
+# https://github.com/easybuilders/easybuild
+#
+# EasyBuild is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation v2.
+#
+# EasyBuild is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with EasyBuild.  If not, see <http://www.gnu.org/licenses/>.
+##
+"""
+Support for NVHPCX as toolchain MPI library.
+
+Authors:
+
+* Alex Domingo (Vrije Universiteit Brussel)
+"""
+from easybuild.toolchains.mpi.openmpi import OpenMPI
+from easybuild.tools.toolchain.constants import MPI_COMPILER_VARIABLES
+
+TC_CONSTANT_OPENMPI = "OpenMPI"
+TC_CONSTANT_MPI_TYPE_OPENMPI = "MPI_TYPE_OPENMPI"
+
+
+class NVHPCX(OpenMPI):
+    """NVHPCX MPI class"""
+    MPI_MODULE_NAME = ['NVHPC']
+    MPI_FAMILY = TC_CONSTANT_OPENMPI
+    MPI_TYPE = TC_CONSTANT_MPI_TYPE_OPENMPI
+
+    MPI_LIBRARY_NAME = 'mpi'
+
+    # version-dependent, so defined at runtime
+    MPI_COMPILER_MPIF77 = None
+    MPI_COMPILER_MPIF90 = None
+    MPI_COMPILER_MPIFC = None
+
+    # OpenMPI reads from CC etc env variables
+    MPI_SHARED_OPTION_MAP = {'_opt_%s' % var: '' for var, _ in MPI_COMPILER_VARIABLES}
+
+    MPI_LINK_INFO_OPTION = '-showme:link'

easybuild/toolchains/nvhpc.py

@@ -1,14 +1,11 @@
 ##
-# Copyright 2015-2025 Bart Oldeman
-#
-# This file is triple-licensed under GPLv2 (see below), MIT, and
-# BSD three-clause licenses.
+# Copyright 2012-2025 Ghent University
 #
 # This file is part of EasyBuild,
 # originally created by the HPC team of Ghent University (http://ugent.be/hpc/en),
 # with support of Ghent University (http://ugent.be/hpc),
 # the Flemish Supercomputer Centre (VSC) (https://www.vscentrum.be),
-# the Hercules foundation (http://www.herculesstichting.be/in_English)
+# Flemish Research Foundation (FWO) (http://www.fwo.be/en)
 # and the Department of Economy, Science and Innovation (EWI) (http://www.ewi-vlaanderen.be/en).
 #
 # https://github.com/easybuilders/easybuild
@@ -26,23 +23,21 @@
 # along with EasyBuild.  If not, see <http://www.gnu.org/licenses/>.
 ##
 """
-EasyBuild support for NVHPC compiler toolchain.
+EasyBuild support for NVHPC compiler toolchain with support for MPI
 
 Authors:
 
 * Bart Oldeman (McGill University, Calcul Quebec, Compute Canada)
 * Andreas Herten (Forschungszentrum Juelich)
+* Alex Domingo (Vrije Universiteit Brussel)
 """
-
-from easybuild.toolchains.compiler.nvhpc import NVHPC
-from easybuild.toolchains.gcccore import GCCcore
-from easybuild.tools.toolchain.toolchain import SYSTEM_TOOLCHAIN_NAME
+from easybuild.toolchains.linalg.nvblas import NVBLAS
+from easybuild.toolchains.linalg.nvscalapack import NVScaLAPACK
+from easybuild.toolchains.mpi.nvhpcx import NVHPCX
+from easybuild.toolchains.nvidia_compilers import NvidiaCompilersToolchain
 
 
-class NVHPCToolchain(NVHPC):
-    """Simple toolchain with just the NVIDIA HPC SDK compilers."""
+class NVHPC(NvidiaCompilersToolchain, NVHPCX, NVBLAS, NVScaLAPACK):
+    """Toolchain with Nvidia compilers and NVHPCX."""
     NAME = 'NVHPC'
-    # use GCCcore as subtoolchain rather than GCC, since two 'real' compiler-only toolchains don't mix well,
-    # in particular in a hierarchical module naming scheme
-    SUBTOOLCHAIN = [GCCcore.NAME, SYSTEM_TOOLCHAIN_NAME]
-    OPTIONAL = False
+    SUBTOOLCHAIN = NvidiaCompilersToolchain.NAME

easybuild/toolchains/nvidia_compilers.py

@@ -0,0 +1,48 @@
+##
+# Copyright 2015-2025 Bart Oldeman
+#
+# This file is triple-licensed under GPLv2 (see below), MIT, and
+# BSD three-clause licenses.
+#
+# This file is part of EasyBuild,
+# originally created by the HPC team of Ghent University (http://ugent.be/hpc/en),
+# with support of Ghent University (http://ugent.be/hpc),
+# the Flemish Supercomputer Centre (VSC) (https://www.vscentrum.be),
+# the Hercules foundation (http://www.herculesstichting.be/in_English)
+# and the Department of Economy, Science and Innovation (EWI) (http://www.ewi-vlaanderen.be/en).
+#
+# https://github.com/easybuilders/easybuild
+#
+# EasyBuild is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation v2.
+#
+# EasyBuild is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with EasyBuild.  If not, see <http://www.gnu.org/licenses/>.
+##
+"""
+EasyBuild support for NVHPC compiler toolchain.
+
+Authors:
+
+* Bart Oldeman (McGill University, Calcul Quebec, Compute Canada)
+* Andreas Herten (Forschungszentrum Juelich)
+"""
+
+from easybuild.toolchains.compiler.nvidia_compilers import NvidiaCompilers
+from easybuild.toolchains.gcccore import GCCcore
+from easybuild.tools.toolchain.toolchain import SYSTEM_TOOLCHAIN_NAME
+
+
+class NvidiaCompilersToolchain(NvidiaCompilers):
+    """Simple toolchain with just the NVIDIA HPC SDK compilers."""
+    NAME = 'nvidia-compilers'
+    # use GCCcore as subtoolchain rather than GCC, since two 'real' compiler-only toolchains don't mix well,
+    # in particular in a hierarchical module naming scheme
+    SUBTOOLCHAIN = [GCCcore.NAME, SYSTEM_TOOLCHAIN_NAME]
+    OPTIONAL = False

easybuild/toolchains/nvofbf.py

@@ -29,10 +29,10 @@
 :author: Mikael Öhman <[email protected]> (Chalmers University of Technology)
 """
 
-from easybuild.toolchains.nvompi import Nvompi
 from easybuild.toolchains.fft.fftw import Fftw
 from easybuild.toolchains.linalg.flexiblas import FlexiBLAS
 from easybuild.toolchains.linalg.scalapack import ScaLAPACK
+from easybuild.toolchains.nvompi import Nvompi
 
 
 class Nvofbf(Nvompi, FlexiBLAS, ScaLAPACK, Fftw):