Refresh example recipes and documentation

.github/workflows/docker_build.yml

@@ -32,30 +32,12 @@ jobs:
           #- recipe: recipes/gromacs/gromacs.py
           #  userargs: none=none
           #  context: .
-          - recipe: recipes/hpcbase-gnu-mvapich2.py
+          - recipe: recipes/hpcbase-nvhpc-hpcx.py
             userargs: none=none
             context: .
-          #- recipe: recipes/hpcbase-gnu-mvapich2.py
-          #  userargs: centos=true
-          #  context: .
-          - recipe: recipes/hpcbase-gnu-openmpi.py
+          - recipe: recipes/hpcbase-gnu-hpcx.py
             userargs: none=none
             context: .
-          #- recipe: recipes/hpcbase-gnu-openmpi.py
-          #  userargs: centos=true
-          #  context: .
-          #- recipe: recipes/hpcbase-nvhpc-mvapich2.py
-          #  userargs: nvhpc_eula_accept=yes
-          #  context: .
-          #- recipe: recipes/hpcbase-nvhpc-mvapich2.py
-          #  userargs: nvhpc_eula_accept=yes centos=true
-          #  context: .
-          #- recipe: recipes/hpcbase-nvhpc-openmpi.py
-          #  userargs: nvhpc_eula_accept=yes
-          #  context: .
-          #- recipe: recipes/hpcbase-nvhpc-openmpi.py
-          #  userargs: nvhpc_eula_accept=yes centos=true
-          #  context: .
           - recipe: recipes/hpccm/bootstrap.py
             userargs: none=none
             context: .
@@ -65,9 +47,9 @@ jobs:
           #- recipe: recipes/milc/milc.py
           #  userargs: none=none
           #  context: .
-          #- recipe: recipes/mpi_bandwidth.py
-          #  userargs: none=none
-          #  context: .
+          - recipe: recipes/mpi_bandwidth.py
+            userargs: none=none
+            context: .
           #- recipe: recipes/osu_benchmarks/osu_benchmarks.py
           #  userargs: none=none
           #  context: recipes/osu_benchmarks

.github/workflows/singularity_build.yml

@@ -32,30 +32,12 @@ jobs:
           #- recipe: recipes/gromacs/gromacs.py
           #  userargs: none=none
           #  context: .
-          - recipe: recipes/hpcbase-gnu-mvapich2.py
+          - recipe: recipes/hpcbase-gnu-hpcx.py
             userargs: none=none
             context: .
-          #- recipe: recipes/hpcbase-gnu-mvapich2.py
-          #  userargs: centos=true
-          #  context: .
-          - recipe: recipes/hpcbase-gnu-openmpi.py
+          - recipe: recipes/hpcbase-nvhpc-hpcx.py
             userargs: none=none
             context: .
-          #- recipe: recipes/hpcbase-gnu-openmpi.py
-          #  userargs: centos=true
-          #  context: .
-          #- recipe: recipes/hpcbase-nvhpc-mvapich2.py
-          #  userargs: nvhpc_eula_accept=yes
-          #  context: .
-          #- recipe: recipes/hpcbase-nvhpc-mvapich2.py
-          #  userargs: nvhpc_eula_accept=yes centos=true
-          #  context: .
-          #- recipe: recipes/hpcbase-nvhpc-openmpi.py
-          #  userargs: nvhpc_eula_accept=yes
-          #  context: .
-          #- recipe: recipes/hpcbase-nvhpc-openmpi.py
-          #  userargs: nvhpc_eula_accept=yes centos=true
-          #  context: .
           - recipe: recipes/hpccm/bootstrap.py
             userargs: none=none
             context: .
@@ -65,9 +47,9 @@ jobs:
           #- recipe: recipes/milc/milc.py
           #  userargs: none=none
           #  context: .
-          #- recipe: recipes/mpi_bandwidth.py
-          #  userargs: none=none
-          #  context: .
+          - recipe: recipes/mpi_bandwidth.py
+            userargs: none=none
+            context: .
           #- recipe: recipes/osu_benchmarks/osu_benchmarks.py
           #  userargs: none=none
           #  context: recipes/osu_benchmarks

docs/workflows.md

@@ -43,18 +43,17 @@ HPC software components present can be used as the starting point for
 building an application container image.
 
 HPCCM includes [base recipes](/recipes) for all combinations of the
-Ubuntu and CentOS Linux distributions, the GNU and PGI compilers, and
-the OpenMPI and MVAPICH2 MPI libraries, plus commonly used software
-components such as the Mellanox OpenFabrics Enterprise Distribution,
-Python, FFTW, and HDF5.  The provided base recipe can be easily
-customized to change component versions or add or subtract building
-blocks.
+Ubuntu and RHEL-based Linux distributions, the GNU and NVHPC compilers,
+plus commonly used software components such as the OpenFabrics Enterprise
+Distribution, HPC-X, FFTW, HDF5, and NetCDF.  The provided base recipe
+can be easily customized to change component versions or add or subtract
+building blocks.
 
 For example:
 
 ```
-$ wget https://raw.githubusercontent.com/NVIDIA/hpc-container-maker/master/recipes/hpcbase-gnu-openmpi.py
-$ hpccm --recipe hpcbase-gnu-openmpi.py > Dockerfile
+$ wget https://raw.githubusercontent.com/NVIDIA/hpc-container-maker/master/recipes/hpcbase-gnu-hpcx.py
+$ hpccm --recipe hpcbase-gnu-hpcx.py > Dockerfile
 $ sudo docker build -t hpcbase -f Dockerfile .
 ```
 

recipes/hpcbase-gnu-hpcx.py

@@ -0,0 +1,74 @@
+"""
+HPC Base image
+
+Contents:
+  CUDA
+  FFTW
+  GNU compilers
+  HDF5
+  HPC-X (Open MPI, UCX, etc.)
+  NetCDF
+  + typical development environment
+
+  Use --userarg cuda_version=X.Y.Z and/or --userarg distro=<value> to
+  alter the defaults, where X.Y.Z is 13.2.0, for instance, and the distro
+  value is ubuntu24.04 or rockylinux9. 
+"""
+
+cuda_version = USERARG.get('cuda_version', '13.2.0')
+distro = USERARG.get('distro', 'ubuntu24.04')
+runtime = USERARG.get('runtime', False)
+
+######
+# Devel stage
+######
+
+Stage0 += comment(__doc__, reformat=False)
+
+Stage0 += baseimage(image='nvcr.io/nvidia/cuda:{0}-devel-{1}'.format(cuda_version, distro), _as='devel')
+
+# Typical development environment
+common_packages = ['automake', 'autoconf', 'autoconf-archive', 'binutils',
+                   'bzip2', 'ca-certificates', 'cmake', 'diffutils', 'file',
+                   'gdb', 'git', 'gzip', 'libtool', 'make', 'numactl', 'patch',
+                   'tar', 'vim', 'wget']
+Stage0 += packages(apt=common_packages + ['libaec-dev', 'libnuma-dev',
+                                          'libsz2', 'lmod', 'xz-utils',
+                                          'zlib1g-dev'],
+                   epel=True,
+                   powertools=True if distro == 'rockylinux8' else False,
+                   yum=common_packages + ['Lmod', 'libaec-devel',
+                                          'numactl-devel', 'xz', 'zlib-devel'])
+
+# GNU compilers
+compiler = gnu()
+Stage0 += compiler
+
+# OFED
+Stage0 += ofed()
+
+# gdrcopy
+Stage0 += gdrcopy(ldconfig=True, version='2.4.2', annotate=True)
+
+# HPC-X 
+Stage0 += hpcx(version='2.25.1', hpcxinit=False, inbox=True, ldconfig=True)
+
+# FFTW
+Stage0 += fftw(version='3.3.10', mpi=True, toolchain=compiler.toolchain,
+               annotate=True)
+
+# HDF5
+Stage0 += hdf5(version='1.14.5', toolchain=compiler.toolchain, annotate=True)
+
+# NetCDF
+Stage0 += netcdf(version='4.9.2', version_cxx='4.3.1', version_fortran='4.6.1',
+                 toolchain=compiler.toolchain, annotate=True)
+
+######
+# Runtime image
+######
+
+if runtime:
+  Stage1 += baseimage(image='nvcr.io/nvidia/cuda:{0}-runtime-{1}'.format(cuda_version, distro))
+
+  Stage1 += Stage0.runtime(_from='devel')

recipes/hpcbase-nvhpc-hpcx.py

@@ -0,0 +1,38 @@
+"""
+HPC Base image
+
+Contents:
+  FFTW
+  HDF5
+  NetCDF
+  NVIDIA HPC SDK (CUDA, HPC-X, NVIDIA HPC Compilers)
+  + typical development environment
+
+  Use --userarg nvhpc_version=X.Y and/or --userarg distro=<value> to
+  alter the defaults, where X.Y.Z is 26.3, for instance, and the distro
+  value is ubuntu24.04 or rockylinux9. 
+"""
+
+nvhpc_version = USERARG.get('nvhpc_version', '26.3')
+distro = USERARG.get('distro', 'ubuntu24.04')
+
+Stage0 += comment(__doc__, reformat=False)
+
+Stage0 += baseimage(image='nvcr.io/nvidia/nvhpc:{0}-devel-cuda_multi-{1}'.format(nvhpc_version, distro), _as='devel')
+
+# Create compiler toolchain
+tc = hpccm.toolchain(CC='nvc', CXX='nvc++', F77='nvfortran', F90='nvfortran',
+                     FC='nvfortran')
+
+# FFTW
+Stage0 += fftw(version='3.3.10', mpi=True, toolchain=tc, annotate=True)
+
+# HDF5
+# Disable float16 to workaround missing intrinsics in older Linux
+# distributions / GCC versions
+Stage0 += hdf5(version='1.14.5', toolchain=tc, annotate=True,
+               enable_nonstandard_feature_float16='no')
+
+# NetCDF
+Stage0 += netcdf(version='4.9.2', version_cxx='4.3.1', version_fortran='4.6.1',
+                 toolchain=tc, annotate=True)