From 808395d2db79a53fdfee80467a7bf1786f82c6dc Mon Sep 17 00:00:00 2001
From: Nicolas Richart <nicolas.richart@epfl.ch>
Date: Fri, 2 Aug 2024 16:15:53 +0200
Subject: [PATCH] Adding a stack to test gcc13
---
stacks/pinot-noir-gcc13/concretizer.yaml | 12 +
stacks/pinot-noir-gcc13/config.json | 133 +++++
stacks/pinot-noir-gcc13/config.yaml | 9 +
stacks/pinot-noir-gcc13/definitions_cuda.yaml | 11 +
.../pinot-noir-gcc13/definitions_empty.yaml | 1 +
.../definitions_helvetios.yaml | 1 +
stacks/pinot-noir-gcc13/definitions_izar.yaml | 1 +
stacks/pinot-noir-gcc13/definitions_jed.yaml | 7 +
.../definitions_kuma-h100.yaml | 1 +
.../definitions_kuma-l40s.yaml | 1 +
stacks/pinot-noir-gcc13/mirrors.yaml | 1 +
stacks/pinot-noir-gcc13/modules.yaml | 125 +++++
stacks/pinot-noir-gcc13/modules_empty.yaml | 3 +
.../pinot-noir-gcc13/modules_helvetios.yaml | 1 +
stacks/pinot-noir-gcc13/modules_izar.yaml | 1 +
stacks/pinot-noir-gcc13/modules_jed.yaml | 1 +
.../pinot-noir-gcc13/modules_kuma-h100.yaml | 14 +
.../pinot-noir-gcc13/modules_kuma-l40s.yaml | 14 +
stacks/pinot-noir-gcc13/packages.yaml | 26 +
.../pinot-noir-gcc13/packages_helvetios.yaml | 8 +
stacks/pinot-noir-gcc13/packages_izar.yaml | 11 +
stacks/pinot-noir-gcc13/packages_jed.yaml | 85 +++
.../pinot-noir-gcc13/packages_kuma-h100.yaml | 109 ++++
.../pinot-noir-gcc13/packages_kuma-l40s.yaml | 106 ++++
stacks/pinot-noir-gcc13/packages_stack.yaml | 372 +++++++++++++
stacks/pinot-noir-gcc13/spack.yaml | 501 ++++++++++++++++++
.../templates/modules/group_restricted.lua | 10 +
27 files changed, 1565 insertions(+)
create mode 100644 stacks/pinot-noir-gcc13/concretizer.yaml
create mode 100644 stacks/pinot-noir-gcc13/config.json
create mode 100644 stacks/pinot-noir-gcc13/config.yaml
create mode 100644 stacks/pinot-noir-gcc13/definitions_cuda.yaml
create mode 100644 stacks/pinot-noir-gcc13/definitions_empty.yaml
create mode 120000 stacks/pinot-noir-gcc13/definitions_helvetios.yaml
create mode 120000 stacks/pinot-noir-gcc13/definitions_izar.yaml
create mode 100644 stacks/pinot-noir-gcc13/definitions_jed.yaml
create mode 120000 stacks/pinot-noir-gcc13/definitions_kuma-h100.yaml
create mode 120000 stacks/pinot-noir-gcc13/definitions_kuma-l40s.yaml
create mode 100644 stacks/pinot-noir-gcc13/mirrors.yaml
create mode 100644 stacks/pinot-noir-gcc13/modules.yaml
create mode 100644 stacks/pinot-noir-gcc13/modules_empty.yaml
create mode 120000 stacks/pinot-noir-gcc13/modules_helvetios.yaml
create mode 120000 stacks/pinot-noir-gcc13/modules_izar.yaml
create mode 120000 stacks/pinot-noir-gcc13/modules_jed.yaml
create mode 100644 stacks/pinot-noir-gcc13/modules_kuma-h100.yaml
create mode 100644 stacks/pinot-noir-gcc13/modules_kuma-l40s.yaml
create mode 100644 stacks/pinot-noir-gcc13/packages.yaml
create mode 100644 stacks/pinot-noir-gcc13/packages_helvetios.yaml
create mode 100644 stacks/pinot-noir-gcc13/packages_izar.yaml
create mode 100644 stacks/pinot-noir-gcc13/packages_jed.yaml
create mode 100644 stacks/pinot-noir-gcc13/packages_kuma-h100.yaml
create mode 100644 stacks/pinot-noir-gcc13/packages_kuma-l40s.yaml
create mode 100644 stacks/pinot-noir-gcc13/packages_stack.yaml
create mode 100644 stacks/pinot-noir-gcc13/spack.yaml
create mode 100644 stacks/pinot-noir-gcc13/templates/modules/group_restricted.lua
diff --git a/stacks/pinot-noir-gcc13/concretizer.yaml b/stacks/pinot-noir-gcc13/concretizer.yaml
new file mode 100644
index 0000000..3ed6dcf
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/concretizer.yaml
@@ -0,0 +1,12 @@
+concretizer:
+ reuse: false
+ # roots: true
+ # include:
+ # - "%gcc@12.3.0"
+ # exclude:
+ # - 'python'
+ # from:
+ # - type: local
+ unify: false
+ duplicates:
+ strategy: minimal
diff --git a/stacks/pinot-noir-gcc13/config.json b/stacks/pinot-noir-gcc13/config.json
new file mode 100644
index 0000000..5a5c053
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/config.json
@@ -0,0 +1,133 @@
+{
+ "spack": {
+ "version": "releases/v0.22",
+ "repos": {
+ "scitas-externals": {
+ "url": "https://gitlab.epfl.ch/SCITAS/software-stack/spack-repo-externals.git",
+ "branch": "releases/2024.0.0"
+ },
+ "scitas-packages": {
+ "url": "https://gitlab.epfl.ch/SCITAS/software-stack/scitas-spack-packages.git",
+ "branch": "releases/2024.0.0"
+ }
+ },
+ "mirrors": {
+ "local": {
+ "url": "spack-mirror",
+ "type": "relative"
+ },
+ "restricted": {
+ "url": "spack-mirror-restriced",
+ "type": "relative"
+ }
+ }
+ },
+ "stack": {
+ "version": "v1",
+ "mount_point": "/ssoft/spack",
+ "system_arch": "target=x86_64_v3",
+ "system_compiler": {
+ "gcc@11": {
+ "compiler": "gcc",
+ "spec": "gcc@11.2.1",
+ "version": "11.2.1"
+ }
+ },
+ "targets": {
+ "helvetios": "skylake_avx512",
+ "izar": "cascadelake",
+ "jed": "icelake",
+ "kuma-l40s": "zen4",
+ "kuma-h100": "zen4"
+ },
+ "compilers": {
+ "oneapi": {
+ "compiler": "oneapi",
+ "spec": "intel-oneapi-compilers@2024.1.0 %gcc@11.2.1",
+ "version": "2024.1.0",
+ "constraint": "env['environment'] in ['jed', 'helvetios']"
+ },
+ "gcc": {
+ "compiler": "gcc",
+ "spec": "gcc@13.2.0 %gcc@11.2.1",
+ "version": "13.2.0"
+ }
+ },
+ "system_packages": [
+ "autoconf",
+ "autoconf-archive",
+ "automake",
+ "autotools",
+ "berkley-db",
+ "bzip2",
+ "ca-certificates-mozilla",
+ "check",
+ "cmake",
+ "curl",
+ "diffutils",
+ "expat",
+ "findutils",
+ "flex",
+ "font-util",
+ "fontconfig",
+ "freetype",
+ "gawk",
+ "gdbm",
+ "gettext",
+ "git",
+ "gmake",
+ "gmp",
+ "gnuplot",
+ "gperf",
+ "hcoll",
+ "help2man",
+ "libaec",
+ "libedit",
+ "libevent",
+ "libffi",
+ "libfuse",
+ "libidn2",
+ "libpciaccess",
+ "libpng",
+ "libsigsegv",
+ "libssh2",
+ "libtiff",
+ "libtool",
+ "libunistring",
+ "libuuid",
+ "libx11",
+ "libxcrypt",
+ "libxct",
+ "libxft",
+ "libxml2",
+ "lz4",
+ "m4",
+ "macro-utils",
+ "mpc",
+ "mpfr",
+ "ncurses",
+ "openssl",
+ "pcre",
+ "pcre2",
+ "perl",
+ "pigz",
+ "pkgconf",
+ "pmix",
+ "rdma-core",
+ "readline",
+ "slurm",
+ "sqlite",
+ "tar",
+ "tcl",
+ "texinfo",
+ "tk",
+ "utf8proc",
+ "util-linux-uuid",
+ "xpmem",
+ "xxd-standalon",
+ "xz",
+ "zlib-ng",
+ "zstd"
+ ]
+ }
+}
diff --git a/stacks/pinot-noir-gcc13/config.yaml b/stacks/pinot-noir-gcc13/config.yaml
new file mode 100644
index 0000000..bac71f0
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/config.yaml
@@ -0,0 +1,9 @@
+config:
+# ccache: true
+ install_missing_compilers: false
+
+ install_tree:
+ padded_length: False
+
+ build_stage:
+ - $tempdir/$user/spack-stage
diff --git a/stacks/pinot-noir-gcc13/definitions_cuda.yaml b/stacks/pinot-noir-gcc13/definitions_cuda.yaml
new file mode 100644
index 0000000..99f5093
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/definitions_cuda.yaml
@@ -0,0 +1,11 @@
+definitions:
+ - cuda_system_codes: []
+
+ - cuda_serial_codes:
+ - cuda
+ - cudnn
+ - nccl
+
+ - cuda_mpi_codes:
+ - nvshmem
+ - nccl-tests
diff --git a/stacks/pinot-noir-gcc13/definitions_empty.yaml b/stacks/pinot-noir-gcc13/definitions_empty.yaml
new file mode 100644
index 0000000..ca4ba7f
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/definitions_empty.yaml
@@ -0,0 +1 @@
+definitions: []
diff --git a/stacks/pinot-noir-gcc13/definitions_helvetios.yaml b/stacks/pinot-noir-gcc13/definitions_helvetios.yaml
new file mode 120000
index 0000000..3552a78
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/definitions_helvetios.yaml
@@ -0,0 +1 @@
+definitions_empty.yaml
\ No newline at end of file
diff --git a/stacks/pinot-noir-gcc13/definitions_izar.yaml b/stacks/pinot-noir-gcc13/definitions_izar.yaml
new file mode 120000
index 0000000..2c65e6a
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/definitions_izar.yaml
@@ -0,0 +1 @@
+definitions_cuda.yaml
\ No newline at end of file
diff --git a/stacks/pinot-noir-gcc13/definitions_jed.yaml b/stacks/pinot-noir-gcc13/definitions_jed.yaml
new file mode 100644
index 0000000..0f156fa
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/definitions_jed.yaml
@@ -0,0 +1,7 @@
+definitions:
+ - cuda_system_codes:
+ - cuda
+ - cudnn
+
+ - cuda_serial_codes:
+ - nccl
diff --git a/stacks/pinot-noir-gcc13/definitions_kuma-h100.yaml b/stacks/pinot-noir-gcc13/definitions_kuma-h100.yaml
new file mode 120000
index 0000000..2c65e6a
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/definitions_kuma-h100.yaml
@@ -0,0 +1 @@
+definitions_cuda.yaml
\ No newline at end of file
diff --git a/stacks/pinot-noir-gcc13/definitions_kuma-l40s.yaml b/stacks/pinot-noir-gcc13/definitions_kuma-l40s.yaml
new file mode 120000
index 0000000..2c65e6a
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/definitions_kuma-l40s.yaml
@@ -0,0 +1 @@
+definitions_cuda.yaml
\ No newline at end of file
diff --git a/stacks/pinot-noir-gcc13/mirrors.yaml b/stacks/pinot-noir-gcc13/mirrors.yaml
new file mode 100644
index 0000000..2c338aa
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/mirrors.yaml
@@ -0,0 +1 @@
+mirrors: {}
diff --git a/stacks/pinot-noir-gcc13/modules.yaml b/stacks/pinot-noir-gcc13/modules.yaml
new file mode 100644
index 0000000..38fcc67
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/modules.yaml
@@ -0,0 +1,125 @@
+modules:
+ default:
+ enable: [lmod]
+ lmod:
+ hash_length: 0
+ core_compilers:
+ - gcc@11.2.1
+ hierarchy:
+ - mpi
+ all:
+ environment:
+ set:
+ "{name}_ROOT": "{prefix}"
+ suffixes:
+ '+mpi': mpi
+ '+openmp': openmp
+ 'threads=openmp': openmp
+ '^fftw+openmp': openmp
+ 'hdf5=parallel': h5
+ '+cuda': cuda
+ '+double-gpu': double-gpu
+ '+plumed': plumed
+ '+unwind': unwind
+ '+debug': dbg
+ '+ilp64': int64
+ '+int64': int64
+ 'version_suffix=jl': julia
+ autoload: run
+
+ hide_implicits: true
+
+ exclude:
+ - lmod
+
+ gcc:
+ environment:
+ set:
+ CC: "{prefix}/bin/gcc"
+ CXX: "{prefix}/bin/g++"
+ F77: "{prefix}/bin/gfortran"
+ FC: "{prefix}/bin/gfortran"
+ F90: "{prefix}/bin/gfortran"
+ cuda@12.4.0:
+ environment:
+ append_path:
+ JULIA_LOAD_PATH: ":/ssoft/spack/external/julia/syrah.v1/cuda"
+
+ openmpi:
+ environment:
+ set:
+ SLURM_MPI_TYPE: pmix
+ OMPI_MCA_btl_openib_warn_default_gid_prefix: '0'
+ append_path:
+ JULIA_LOAD_PATH: ":/ssoft/spack/external/julia/syrah.v1/mpi"
+ openblas threads=pthreads:
+ environment:
+ set:
+ OPENBLAS_NUM_THREADS: '1'
+ hdf5~mpi+cxx:
+ environment:
+ set:
+ HDF5_CC: h5cc
+ HDF5_CXX: h5c++
+ HDF5_FC: h5fc
+ hdf5+mpi~cxx:
+ environment:
+ set:
+ HDF5_CC: h5pcc
+ HDF5_FC: h5pfc
+ intel-oneapi-mpi:
+ environment:
+ set:
+ I_MPI_PMI_LIBRARY: /usr/lib64/libpmi2.so
+ I_MPI_EXTRA_FILESYSTEM: '0'
+ SLURM_MPI_TYPE: pmi2
+ metis:
+ suffixes:
+ ~real64: sp
+ molpro:
+ template: modules/group_restricted.lua
+ plumed:
+ environment:
+ set:
+ PLUMED_KERNEL: "{prefix}/lib/libplumedKernel.so"
+ unset:
+ - PLUMED_ROOT
+ quantum-espresso:
+ suffixes:
+ hdf5=parallel: hdf5
+ scons:
+ suffixes:
+ '^python@:2.99': py2
+ '^python@3:': py3
+
+ abaqus:
+ template: modules/group_restricted.lua
+ adf:
+ template: modules/group_restricted.lua
+ ams:
+ template: modules/group_restricted.lua
+ comsol:
+ environment:
+ prepend_path:
+ MATLABPATH: "{prefix}/mli"
+ crystal17:
+ template: modules/group_restricted.lua
+ fdtd:
+ environment:
+ prepend_path:
+ PATH: "{prefix}/mpich2/nemesis/bin"
+ LD_LIBRARY_PATH: "{prefix}/mpich2/nemesis/lib"
+ set:
+ SLURM_MPI_TYPE: pmi2
+ gaussian:
+ template: modules/group_restricted.lua
+ spark:
+ environment:
+ prepend_path:
+ PATH: "/ssoft/spack/scripts/all/spark"
+ ucx:
+ environment:
+ unset:
+ - UCX_ROOT
+ vasp:
+ template: modules/group_restricted.lua
diff --git a/stacks/pinot-noir-gcc13/modules_empty.yaml b/stacks/pinot-noir-gcc13/modules_empty.yaml
new file mode 100644
index 0000000..21d0544
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/modules_empty.yaml
@@ -0,0 +1,3 @@
+modules:
+ default:
+ lmod: {}
diff --git a/stacks/pinot-noir-gcc13/modules_helvetios.yaml b/stacks/pinot-noir-gcc13/modules_helvetios.yaml
new file mode 120000
index 0000000..5be0f31
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/modules_helvetios.yaml
@@ -0,0 +1 @@
+modules_empty.yaml
\ No newline at end of file
diff --git a/stacks/pinot-noir-gcc13/modules_izar.yaml b/stacks/pinot-noir-gcc13/modules_izar.yaml
new file mode 120000
index 0000000..5be0f31
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/modules_izar.yaml
@@ -0,0 +1 @@
+modules_empty.yaml
\ No newline at end of file
diff --git a/stacks/pinot-noir-gcc13/modules_jed.yaml b/stacks/pinot-noir-gcc13/modules_jed.yaml
new file mode 120000
index 0000000..5be0f31
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/modules_jed.yaml
@@ -0,0 +1 @@
+modules_empty.yaml
\ No newline at end of file
diff --git a/stacks/pinot-noir-gcc13/modules_kuma-h100.yaml b/stacks/pinot-noir-gcc13/modules_kuma-h100.yaml
new file mode 100644
index 0000000..4599ea4
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/modules_kuma-h100.yaml
@@ -0,0 +1,14 @@
+modules:
+ default:
+ lmod:
+ openmpi:
+ environment:
+ set:
+ OMPI_MCA_pml: 'ucx'
+ OMPI_MCA_osc: 'ucx'
+ UCX_NET_DEVICES: 'mlx5_2:1,mlx5_3:1'
+ nccl:
+ environment:
+ set:
+ NCCL_IB_HCA: 'mlx5_2:1,mlx5_3:1'
+ NCCL_SOCKET_IFNAME: 'bond0'
diff --git a/stacks/pinot-noir-gcc13/modules_kuma-l40s.yaml b/stacks/pinot-noir-gcc13/modules_kuma-l40s.yaml
new file mode 100644
index 0000000..1f147c1
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/modules_kuma-l40s.yaml
@@ -0,0 +1,14 @@
+modules:
+ default:
+ lmod:
+ openmpi:
+ environment:
+ set:
+ OMPI_MCA_pml: 'ucx'
+ OMPI_MCA_osc: 'ucx'
+ UCX_NET_DEVICES: 'mlx5_0:1,mlx5_1:1'
+ nccl:
+ environment:
+ set:
+ NCCL_IB_HCA: 'mlx5_0:1,mlx5_1:1'
+ NCCL_SOCKET_IFNAME: 'bond0'
diff --git a/stacks/pinot-noir-gcc13/packages.yaml b/stacks/pinot-noir-gcc13/packages.yaml
new file mode 100644
index 0000000..4b636f1
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/packages.yaml
@@ -0,0 +1,26 @@
+packages:
+ all:
+ compiler:
+ - gcc
+ - aocc
+ - nvhpc
+
+ providers:
+ mpi: [openmpi, intel-oneapi-mpi]
+ jpeg: [libjpeg]
+ zlib-api: [zlib-ng]
+ pkgconfig: [pkgconf]
+ szip: [libaec]
+ unwind: [libunwind]
+ uuid: [libuuid]
+ zlib-api: [zlib-ng+compat]
+
+ require:
+ - spec: '^libuuid'
+ when: '^uuid'
+
+ glibc:
+ prefer: ['%gcc@11.2.1']
+
+ zlib-ng:
+ require: ['build_system=autotools']
diff --git a/stacks/pinot-noir-gcc13/packages_helvetios.yaml b/stacks/pinot-noir-gcc13/packages_helvetios.yaml
new file mode 100644
index 0000000..fe0d4ad
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/packages_helvetios.yaml
@@ -0,0 +1,8 @@
+packages:
+ all:
+ target: ["skylake_avx512"]
+ require: ['~cuda', '~rocm']
+
+ # py-torch:
+ # require:
+ # - spec: '~cuda ~cudnn ~nccl ~rocm'
diff --git a/stacks/pinot-noir-gcc13/packages_izar.yaml b/stacks/pinot-noir-gcc13/packages_izar.yaml
new file mode 100644
index 0000000..9ce65d9
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/packages_izar.yaml
@@ -0,0 +1,11 @@
+packages:
+ all:
+ target: ["cannonlake"]
+ require:
+ - spec: ^openmpi +cuda
+ when: '%gcc ^mpi'
+
+ - spec: cuda_arch=70
+ when: '+cuda'
+
+ - '+cuda'
diff --git a/stacks/pinot-noir-gcc13/packages_jed.yaml b/stacks/pinot-noir-gcc13/packages_jed.yaml
new file mode 100644
index 0000000..822d1e2
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/packages_jed.yaml
@@ -0,0 +1,85 @@
+packages:
+ all:
+ target: ["icelake"]
+ require:
+ - "~rocm"
+
+ - spec: cuda_arch=90 target=icelake
+ when: '+cuda'
+ # - spec: '~cuda'
+ # when: '%oneapi'
+
+ - spec: '+cuda'
+ when: '%gcc'
+
+ # ---------------------------------------------------------------------------
+ hypre:
+ require:
+ - spec: '+cuda cuda_arch=90 +unified-memory'
+ when: '%gcc'
+
+ kokkos:
+ require:
+ - spec: '+cuda cuda_arch=90 +cuda_uvm +wrapper ~openmptarget'
+ when: '%gcc'
+
+ kokkos-kernels:
+ require:
+ - spec: '+cuda cuda_arch=90'
+ when: '%gcc'
+
+ openmpi:
+ require:
+ - spec: '+cuda cuda_arch=90 target=icelake'
+
+ petsc:
+ require:
+ - spec: '+cuda cuda_arch=90'
+ when: '%gcc'
+
+ py-tensorflow:
+ require:
+ - spec: '+cuda cuda_arch=90 +nccl'
+
+ py-torch:
+ require:
+ - spec: '+cuda cuda_arch=90 +nccl +cudnn'
+
+ quantum-espresso:
+ require:
+ - spec: '~cuda'
+
+ suite-sparse:
+ require:
+ - spec: '+cuda'
+
+ ucx:
+ require:
+ - spec: '+xpmem +cma +rdmacm +rc +ud +dc +verbs +ib_hw_tm +gdrcopy +cuda cuda_arch=90 target=icelake ~rocm'
+
+ # ---------------------------------------------------------------------------
+ # Externals
+ # ---------------------------------------------------------------------------
+ pmix:
+ buildable: false
+ externals:
+ - spec: 'pmix@5.0.2'
+ prefix: /usr
+
+ rdma-core:
+ buildable: false
+ externals:
+ - spec: 'rdma-core@47.1'
+ prefix: /usr
+
+ slurm:
+ buildable: false
+ externals:
+ - spec: 'slurm@24-05-0-2'
+ prefix: /usr
+
+ xpmem:
+ buildable: false
+ externals:
+ - spec: 'xpmem@2.7.3'
+ prefix: /usr
diff --git a/stacks/pinot-noir-gcc13/packages_kuma-h100.yaml b/stacks/pinot-noir-gcc13/packages_kuma-h100.yaml
new file mode 100644
index 0000000..a1da6ae
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/packages_kuma-h100.yaml
@@ -0,0 +1,109 @@
+packages:
+ all:
+ target: ["zen4"]
+ prefer: ['target=zen4']
+ require:
+ - "~rocm"
+
+ - spec: cuda_arch=90
+ when: '+cuda'
+
+ - spec: '+cuda'
+ when: '%gcc'
+
+ # ---------------------------------------------------------------------------
+ cuda:
+ prefer:
+ - spec: "^gcc-runtime@12.3.0"
+ when: "%gcc"
+ - spec: "%gcc@12.3.0 target=zen4"
+ when: "%gcc"
+ require:
+ - '@12.4.0'
+
+ hypre:
+ require:
+ - spec: '+cuda cuda_arch=90 +unified-memory'
+ when: '%gcc'
+
+ kokkos:
+ require:
+ - spec: '+cuda +cuda_lambda cuda_arch=90 +cuda_uvm +wrapper ~openmptarget'
+ when: '%gcc'
+
+ kokkos-kernels:
+ require: ['+cuda', '+cublas', '+cusolver', '+cusparse', 'cuda_arch=90']
+
+ nvshmem:
+ require:
+ - spec: '+cuda cuda_arch=90 +ibgda +nccl +ucx +mpi'
+
+ openmpi:
+ require:
+ - spec: '+cuda cuda_arch=90'
+
+ papi:
+ require: ['+nvml', '+infiniband', '+cuda']
+
+ paraview:
+ require: ['~cuda']
+
+ petsc:
+ require:
+ - spec: '+cuda cuda_arch=90'
+ when: '%gcc'
+
+ py-tensorflow:
+ require:
+ - spec: '+cuda cuda_arch=90 +nccl'
+
+ py-torch:
+ require:
+ - spec: '+cuda cuda_arch=90 +nccl +cudnn'
+
+ python:
+ require:
+ - spec: 'target=zen4'
+ when: '%gcc@12.3.0'
+
+ quantum-espresso:
+ require:
+ - spec: '~cuda'
+
+ suite-sparse:
+ require:
+ - spec: '+cuda'
+ when: '@7.3.1'
+ - spec: '~cuda'
+ when: '@7.2.1'
+
+ ucx:
+ require:
+ - spec: '+xpmem +cma +rdmacm +rc +ud +dc +verbs +ib_hw_tm +gdrcopy +cuda cuda_arch=90 ~rocm'
+
+ # ---------------------------------------------------------------------------
+ # Externals
+ # ---------------------------------------------------------------------------
+ pmix:
+ buildable: false
+ externals:
+ - spec: 'pmix@5.0.2'
+ prefix: /usr
+
+ rdma-core:
+ buildable: false
+ externals:
+ - spec: 'rdma-core@51.1'
+ prefix: /usr
+
+ slurm:
+ buildable: false
+ externals:
+ - spec: 'slurm@24-05-0-2'
+ prefix: /usr
+
+ xpmem:
+ buildable: false
+ externals:
+ - spec: 'xpmem@2.7.3'
+ prefix: /usr
diff --git a/stacks/pinot-noir-gcc13/packages_kuma-l40s.yaml b/stacks/pinot-noir-gcc13/packages_kuma-l40s.yaml
new file mode 100644
index 0000000..a3d8533
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/packages_kuma-l40s.yaml
@@ -0,0 +1,106 @@
+packages:
+ all:
+ target: ["zen4"]
+ prefer: ["zen4"]
+ require:
+ - "~rocm"
+
+ - spec: cuda_arch=89
+ when: '+cuda'
+
+ - spec: '+cuda'
+ when: '%gcc'
+
+ # ---------------------------------------------------------------------------
+ cuda:
+ prefer:
+ - spec: "^gcc-runtime@12.3.0"
+ when: "%gcc"
+ - spec: "%gcc@12.3.0 target=zen4"
+ when: "%gcc"
+ require:
+ - '@12.4.0'
+
+ hypre:
+ require:
+ - spec: '+cuda cuda_arch=89 +unified-memory'
+ when: '%gcc'
+
+ kokkos:
+ require:
+ - spec: '+cuda +cuda_lambda cuda_arch=89 +cuda_uvm +wrapper ~openmptarget'
+ when: '%gcc'
+
+ kokkos-kernels:
+ require: ['+cuda', '+cublas', '+cusolver', '+cusparse', 'cuda_arch=89']
+
+ nvshmem:
+ require:
+ - spec: '+cuda cuda_arch=89 +ibgda +nccl +ucx +mpi'
+
+ openmpi:
+ require:
+ - spec: '+cuda cuda_arch=89'
+
+ papi:
+ require: ['+nvml', '+infiniband', '+cuda']
+
+ paraview:
+ require: ['~cuda']
+
+ petsc:
+ require:
+ - spec: '+cuda cuda_arch=89'
+ when: '%gcc'
+
+ py-tensorflow:
+ require:
+ - spec: '+cuda cuda_arch=89 +nccl'
+
+ py-torch:
+ require:
+ - spec: '+cuda cuda_arch=89 +nccl +cudnn'
+
+ python:
+ require:
+ - spec: 'target=zen4'
+ when: '%gcc@12.3.0'
+
+ quantum-espresso:
+ require:
+ - spec: '~cuda'
+
+ suite-sparse:
+ require:
+ - spec: '+cuda'
+
+ ucx:
+ require:
+ - spec: '+xpmem +cma +rdmacm +rc +ud +dc +verbs +ib_hw_tm +gdrcopy +cuda cuda_arch=89 ~rocm'
+
+ # ---------------------------------------------------------------------------
+ # Externals
+ # ---------------------------------------------------------------------------
+ pmix:
+ buildable: false
+ externals:
+ - spec: 'pmix@5.0.2'
+ prefix: /usr
+
+ rdma-core:
+ buildable: false
+ externals:
+ - spec: 'rdma-core@51.1'
+ prefix: /usr
+
+ slurm:
+ buildable: false
+ externals:
+ - spec: 'slurm@24-05-0-2'
+ prefix: /usr
+
+ xpmem:
+ buildable: false
+ externals:
+ - spec: 'xpmem@2.7.3'
+ prefix: /usr
diff --git a/stacks/pinot-noir-gcc13/packages_stack.yaml b/stacks/pinot-noir-gcc13/packages_stack.yaml
new file mode 100644
index 0000000..7ae1a64
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/packages_stack.yaml
@@ -0,0 +1,372 @@
+packages:
+ all:
+ require:
+ - spec: '+ipo'
+ when: '%gcc'
+ - spec: '^netlib-scalapack'
+ when: '%gcc ^scalapack'
+
+ # ----------------------------------------------------------------------------
+ # Requirements
+ # ----------------------------------------------------------------------------
+ adios2:
+ require: ['+kokkos', '+mgard']
+
+ apr:
+ # https://issues.apache.org/jira/browse/SVN-4813
+ require: ['@1.6.2']
+
+ arpack-ng:
+ prefer: ['+mpi']
+
+ boost:
+ prefer: ['~mpi']
+ require: ['cxxstd=14', '+icu', '+python', '+numpy', '+atomic', '+chrono',
+ '+container', '+date_time', '+filesystem', '+graph', '+iostreams', '~json',
+ '+locale', '+log', '+math', '~pic', '+program_options', '+random', '+regex',
+ '+serialization', '+shared', '+signals', '~singlethreaded', '~stacktrace',
+ '+system', '~taggedlayout', '+test', '+thread', '+timer', '~type_erasure',
+ '~versionedlayout', '+wave', '+exception']
+
+ cairo:
+ # ~X avoids a dependency to python (only prefer due to gtkplus)
+ prefer: ['~X']
+
+ cuda:
+ require:
+ - spec: '+allow-unsupported-compilers'
+ when: '%oneapi'
+
+ curl:
+ require:
+ - '+nghttp2'
+ - '+libidn2'
+ - '+libssh2'
+ - one_of: ['tls=openssl', 'tls=mbedtls']
+
+ emacs:
+ prefer: ['+tls', '+X', 'toolkit=athena']
+
+ expat:
+ prefer: ['libbsd']
+
+ fenics-dolfinx:
+ require: ['@0.8.0', '+slepc']
+
+ ffmpeg:
+ require: ['+libx264']
+
+ fftw:
+ prefer: ['+mpi', '+openmp']
+
+ gettext:
+ require: ['+libxml2', '+xz']
+
+ gnuplot:
+ require: ['@5.4.10', '+cairo']
+
+ hdf5:
+ prefer:
+ - spec: '@1.14.3'
+ require:
+ - spec: '+hl +threadsafe +szip +cxx +fortran'
+ - spec: '+ipo'
+ when: '%gcc'
+
+ hypre:
+ prefer:
+ - spec: '@2.31.0 ~magma'
+
+ intel-oneapi-mkl:
+ prefer: ['~cluster']
+
+ julia:
+ require: ['@1.10.4']
+
+ kokkos:
+ require: ['+openmp', '+numactl', '+memkind', '~threads',
+ '+aggressive_vectorization', '@4.3.01']
+
+ kokkos-kernels:
+ require: ['@4.3.01', '+openmp', '~threads', '~ipo']
+
+ kokkos-nvcc-wrapper:
+ prefer: ['@4.3.01']
+
+ lammps:
+ require: ['@20230802.3',
+ 'build_type=Release', '+asphere', '+atc', '+body', '+class2',
+ '+colloid', '+compress', '+coreshell', '+dipole', '+diffraction',
+ '+extra-dump', '+granular', '+h5md', '+kspace', '+latboltz',
+ '+lib', '+manybody', '+mc', '+misc', '+molecule',
+ '+mpi', '+netcdf', '+peri', '~poems', '+python', '+qeq',
+ '+replica ', '+rigid', '+shock', '+ml-snap', '+srd', '+voronoi',
+ '+plumed', '+kokkos']
+
+ libfabric:
+ require:
+ - spec: 'fabrics=mlx,mrail,psm3,verbs,udp,tcp,sockets,shm'
+
+ libffi:
+ require: ['@3.4.6']
+
+ libssh2:
+ prefer: ['crypto=openssl']
+
+ libtiff:
+ require: ['build_system=cmake', '+pic', '+shared', '+jpeg']
+
+ libtool:
+ require: ['@2.4.6']
+
+ libxcb:
+ require: ['+use_spack_interpreter']
+
+ libxml2:
+ # python depends on libxml2 this avoid cyclic dependency
+ require: ['~python']
+
+ likwid:
+ require: ['@5.3.0']
+
+ llvm:
+ # avoid compiler in lmod module
+ prefer: ['~clang']
+ require:
+ - spec: '~cuda'
+ when: '@15:'
+
+ m4:
+ require: ['+sigsegv']
+
+ magma:
+ # https://groups.google.com/a/icl.utk.edu/g/magma-user/c/l2XWTKmuBH0
+ require: ['~ipo']
+
+ mbedtls:
+ prefer: ['@3.3.0']
+
+ mesa:
+ require: ['~llvm', '+opengl', '+opengles', '+osmesa']
+
+ meson:
+ prefer: ['@1.2.1']
+
+ metis:
+ require: ['+real64']
+
+ mgard:
+ require: ['~cuda']
+
+ mpfr:
+ require: ['@4.0.2']
+
+ netcdf-c:
+ prefer: ['+mpi']
+
+ openblas:
+ require: ['build_system=makefile']
+ prefer: ['threads=pthreads symbol_suffix=none ~ilp64']
+
+ opencv:
+ prefer: ['+vtk', '+python3']
+
+ openmpi:
+ require:
+ - spec: '@5.0.3 fabrics=ofi,ucx,verbs schedulers=slurm ~rsh +romio romio-filesystem=gpfs +internal-pmix'
+
+ openssl:
+ prefer: ['+shared', 'certs=system', '~docs']
+
+ pango:
+ prefer: [~X]
+
+ papi:
+ require: ['+powercap', '+rapl']
+
+ petsc:
+ require:
+ - spec: '+hypre +mumps +saws +scalapack +mpi +suite-sparse +kokkos'
+
+ python:
+ require:
+ - spec: '+ssl +tkinter +crypt +bz2 +pyexpat +libxml2 +ctypes +uuid ~sqlite3'
+ - spec: '+optimizations'
+ when: '%gcc'
+ prefer:
+ - spec: '%gcc@12.3.0'
+ when: '%gcc'
+
+ py-cython:
+ require:
+ - one_of: ['@0.29.36', '@3.0.8']
+ prefer: ['@3.0.8']
+
+ py-fenics-dolfinx:
+ require: ['@0.8.0']
+
+ py-numpy:
+ prefer: ['@1.26.4']
+
+ py-pandas:
+ prefer: ['@2.2.1']
+
+ py-tensorflow:
+ require: ['+mpi', '+mkl']
+
+ py-torch:
+ require: ['+mpi']
+
+ py-scipy:
+ require: ['@1.13.0']
+
+ py-setuptools:
+ require: ['@63.4.3']
+
+ rust:
+ require: ['+dev']
+
+ scotch:
+ prefer: ['~mpi']
+
+ sirius:
+ prefer: ['+fortran', '+elpa', '+wannier90']
+
+ slepc:
+ require:
+ - spec: '^arpack-ng +mpi'
+
+ suite-sparse:
+ require:
+ - '+graphblas'
+ - one_of: ['@7.3.1', '@7.2.1']
+ prefer: ['@7.3.1']
+
+ tk:
+ require: ['+xft', '+xss']
+
+ ucx:
+ require:
+ - spec: '+rdmacm +rc +dc +ud +cma +verbs'
+
+ vtk:
+ require:
+ - spec: '~python ++mpi +xdmf +ffmpeg'
+
+ xmlto:
+ require: ['@0.0.29']
+
+ # ----------------------------------------------------------------------------
+ # System dependencies
+ # ----------------------------------------------------------------------------
+ egl:
+ buildable: false
+ externals:
+ - spec: 'egl@21.3.4'
+ prefix: /usr
+
+ ninja:
+ buildable: false
+ externals:
+ - spec: 'ninja@1.10.2'
+ prefix: /usr
+
+ opengl:
+ buildable: false
+ externals:
+ - spec: 'opengl@4.6'
+ prefix: /usr
+
+ pmix:
+ buildable: false
+ externals:
+ - spec: 'pmix@5.0.1'
+ prefix: /usr
+
+ rdma-core:
+ buildable: false
+ externals:
+ - spec: 'rdma-core@47.1'
+ prefix: /usr
+
+ slurm:
+ buildable: false
+ externals:
+ - spec: 'slurm@23-11-7-1'
+ prefix: /usr
+
+
+ # ----------------------------------------------------------------------------
+ # Externals
+ # ----------------------------------------------------------------------------
+ abaqus:
+ buildable: false
+ permissions: {read: group, group: abaqus-soft}
+ externals:
+ - {spec: abaqus@2019, prefix: /ssoft/spack/external/abaqus/2019}
+ - {spec: abaqus@2023, prefix: /ssoft/spack/external/abaqus/2023}
+ ansys:
+ buildable: false
+ externals:
+ - {spec: ansys@2020R2, prefix: /ssoft/spack/external/ansys/2020R2/v202}
+ - {spec: ansys@2022R1, prefix: /ssoft/spack/external/ansys/2022R1/v221}
+ - {spec: ansys@2022R2, prefix: /ssoft/spack/external/ansys/2022R2/v222}
+ - {spec: ansys@2024R1, prefix: /ssoft/spack/external/ansys/2024R1/v241}
+ cfdplusplus:
+ buildable: false
+ externals:
+ - {spec: cfdplusplus@16.1, prefix: /ssoft/spack/external/CFD++/2016.05}
+ - {spec: cfdplusplus@19.1, prefix: /ssoft/spack/external/CFD++/19.1}
+ comsol:
+ buildable: false
+ permissions: {read: group, group: comsol-soft}
+ externals:
+ - {spec: comsol@5.6, prefix: /ssoft/spack/external/comsol/5.6/comsol56/multiphysics/}
+ - {spec: comsol@6.0, prefix: /ssoft/spack/external/comsol/6.0}
+ - {spec: comsol@6.2, prefix: /ssoft/spack/external/comsol/6.2}
+ fdtd:
+ buildable: false
+ permissions: {read: group, group: fdtd-soft}
+ externals:
+ - {spec: fdtd@2020-R2-2387, prefix: /ssoft/spack/external/fdtd/8.24.2387}
+ - {spec: fdtd@2020-R2.4-2502, prefix: /ssoft/spack/external/fdtd/2020-R2.4-2502}
+ - {spec: fdtd@2021-R2.2-2806, prefix: /ssoft/spack/external/fdtd/2021-R2.2-2806}
+ - {spec: fdtd@2022-R1.1-2963, prefix: /ssoft/spack/external/fdtd/2022-R1.1-2963}
+ gaussian:
+ buildable: false
+ externals:
+ - {spec: gaussian@g16-A.03, prefix: /ssoft/spack/external/gaussian/g16-A.03/avx2}
+ - {spec: gaussian@g16-C.01, prefix: /ssoft/spack/external/gaussian/g16-C.01/avx2}
+ gurobi:
+ buildable: false
+ externals:
+ - {spec: gurobi@8.1.1, prefix: /ssoft/spack/external/gurobi/8.1.1}
+ - {spec: gurobi@9.5.2, prefix: /ssoft/spack/external/gurobi/9.5.2}
+ - {spec: gurobi@10.0.1, prefix: /ssoft/spack/external/gurobi/10.0.1}
+ maple:
+ buildable: false
+ externals:
+ - {spec: maple@2017, prefix: /ssoft/spack/external/Maple/2017}
+ mathematica:
+ buildable: false
+ externals:
+ - {spec: mathematica@11.1.1, prefix: /ssoft/spack/external/Mathematica/11.1.1}
+ - {spec: mathematica@13.0, prefix: /ssoft/spack/external/Mathematica/13.0}
+ matlab:
+ buildable: false
+ externals:
+ - {spec: matlab@R2018a, prefix: /ssoft/spack/external/MATLAB/R2018a}
+ - {spec: matlab@R2019b, prefix: /ssoft/spack/external/MATLAB/R2019b}
+ - {spec: matlab@R2024a, prefix: /ssoft/spack/external/MATLAB/R2024a}
+ molpro:
+ buildable: false
+ externals:
+ - {spec: molpro@2022.3.0, prefix: /ssoft/spack/external/molpro/2022.3.0/mpi}
+ smr:
+ buildable: false
+ externals:
+ - {spec: smr@2017.0, prefix: /ssoft/spack/external/SMR/2017.06}
+ totalview:
+ externals:
+ - {spec: totalview@2017.2.11, prefix: /ssoft/spack/external/toolworks/totalview.2017.2.11}
+ - {spec: totalview@2020.3.11, prefix: /ssoft/spack/external/toolworks/totalview.2020.3.11}
diff --git a/stacks/pinot-noir-gcc13/spack.yaml b/stacks/pinot-noir-gcc13/spack.yaml
new file mode 100644
index 0000000..a942fee
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/spack.yaml
@@ -0,0 +1,501 @@
+spack:
+ include:
+ - compiler_definitions.yaml
+
+ - packages_stack.yaml
+ - packages_env.yaml
+
+ - modules_stack.yaml
+ - modules_env.yaml
+
+ - definitions_env.yaml
+
+ - config_stack.yaml
+
+ definitions:
+ # -------------------------------------------------------------------------
+ # PE definition
+ # -------------------------------------------------------------------------
+ - mpi_gcc:
+ - openmpi@5.0.3
+
+ - mpi_oneapi:
+ - intel-oneapi-mpi@2021.12.1
+
+ - blas_gcc:
+ - openblas@0.3.27
+
+ - blas_oneapi:
+ - intel-oneapi-mkl@2024.1.0
+
+ - python_gcc:
+ - python@3.11.7
+
+ - python_oneapi:
+ - python@3.11.7
+
+ # -------------------------------------------------------------------------
+ # Core packages
+ # -------------------------------------------------------------------------
+ - core_codes:
+ - bzip2
+ - cmake
+ - emacs
+ - fastqc
+ - fio
+ - git
+ - git-lfs
+ - gmp
+ - gnuplot
+ - gzip
+ - intel-oneapi-advisor
+ - intel-oneapi-inspector
+ - intel-oneapi-vtune
+ - libarchive
+ - libjpeg-turbo
+ - libpng
+ - libtiff
+ - libxml2
+ - likwid
+ - lmod
+ - mpfr
+ - neovim
+ #- ninja
+ - papi
+ - parallel
+ - picard
+ - rclone
+ - sbt
+ - sratoolkit
+ - subversion
+ - tar
+ - tcl
+ - tk
+ - tmux
+ - trimmomatic
+ - xclip
+ - zlib-ng
+
+ # -------------------------------------------------------------------------
+ # Serial codes
+ # -------------------------------------------------------------------------
+ - serial_codes:
+ - fftw +openmp ~~mpi
+ - fftw ~~openmp ~~mpi
+ - gsl
+ - hdf5@1.14.3 ~~mpi
+ - htslib
+ - intel-oneapi-tbb
+ - jasper
+ - kallisto ^hdf5 ~~mpi
+ - kokkos
+ - kokkos-kernels
+ - mafft
+ - metis
+ - muscle
+ - netcdf-c ~~mpi
+ - netcdf-fortran ^netcdf-c ~~mpi
+ - nfft ^fftw~~mpi~~openmp
+ - python
+ - scotch ~~mpi
+ - star
+ - subread
+ - unblur ^fftw~~mpi ~~openmp
+ - voropp
+
+ - gcc_serial_codes:
+ - bwa
+ - eigen
+ - ffmpeg
+ - glpk+gmp
+ - hwloc
+ - intel-oneapi-mkl
+ - libxc
+ - qperf
+ - ncview ^netcdf-c ~~mpi ~parallel-netcdf
+ - sox
+ - stacks
+
+ - oneapi_serial_codes:
+ - abaqus@2023
+ - intel-oneapi-ipp
+
+ # -------------------------------------------------------------------------
+ # Empty to specialize in environments
+ # -------------------------------------------------------------------------
+ - cuda_system_codes: []
+
+ - cuda_serial_codes: []
+
+ - cuda_mpi_codes: []
+
+ # -------------------------------------------------------------------------
+ # Blas dependent codes
+ # -------------------------------------------------------------------------
+ - blas_codes:
+ - arpack-ng ~~mpi
+ - superlu
+ - suite-sparse
+
+ - gcc_blas_codes:
+ - armadillo +hdf5 ^arpack-ng ~~mpi ^hdf5 ~~mpi
+ - octave
+
+ # -------------------------------------------------------------------------
+ # Python packages
+ # -------------------------------------------------------------------------
+ - python_codes:
+ - bedtools2
+ - bowtie2
+ - cairo
+ - mercurial
+ - prinseq-lite
+ - py-absl-py
+ - py-astunparse
+ - py-backports-entry-points-selectable
+ - py-certifi
+ - py-charset-normalizer
+ - py-cycler
+ - py-cython
+ - py-distlib
+ - py-filelock
+ - py-gast
+ - py-google-pasta
+ - py-idna
+ - py-kiwisolver
+ - py-mpmath
+ - py-packaging
+ - py-pillow
+ - py-pip
+ - py-platformdirs
+ - py-ply
+ - py-protobuf
+ - py-pybind11
+ - py-pyparsing
+ - py-python-dateutil
+ - py-pytz
+ - py-requests
+ - py-semver
+ - py-six
+ - py-sympy
+ - py-termcolor
+ - py-urllib3
+ - py-virtualenv
+ - py-wheel
+ - py-wrapt
+ - samtools
+ - scons
+ - snakemake
+
+ - python_blas_codes:
+ - boost ~~mpi
+ #- gmsh ~~mpi +hdf5 +cgns +eigen ~opencascade +openmp ~fltk ~med
+ - iq-tree
+ - py-biopython
+ - py-keras-preprocessing
+ - py-macs3
+ - py-matplotlib
+ - py-numpy
+ - py-opt-einsum
+ - py-pandas
+ - py-pybigwig
+ - py-xarray
+ - valgrind ~~mpi
+
+ - gcc_python_codes:
+ - blast-plus
+ - cistem ^fftw~~mpi
+ - ctffind ^fftw ~~mpi
+ - gatk
+ - hisat2
+ - imagemagick +ghostscript
+ - julia+openlibm
+ - libgd
+ - mesa
+ - mummer
+ - node-js
+ - rust
+ - spades
+ - xgboost
+
+ - gcc_python_blas_codes:
+ - caffe +python ^hdf5~mpi
+ - gdb +tui +source-highlight +xz
+ - openbabel ++python ^boost ~~mpi
+ - polymake ^cddlib@0.94h
+ - py-cryolobm
+ - py-deeptools
+ - py-h5py ~~mpi
+ - py-pymol ^hdf5~mpi
+ - py-scikit-learn
+ - py-scipy
+ #- py-statsmodels
+ - py-theano
+ - r
+
+ # -------------------------------------------------------------------------
+ # Parallel codes
+ # -------------------------------------------------------------------------
+ - mpi_codes:
+ - fftw ++mpi +openmp
+ - hdf5@1.14.3 ++mpi
+ - openfoam-org +metis
+ - osu-micro-benchmarks +graphing
+ - parmetis
+ - phylobayesmpi
+ - scotch ++mpi
+ - netcdf-c
+ - netcdf-fortran
+ - parmetis
+ - scorep
+
+ - mpi_python_codes:
+ - py-mpi4py
+
+ - gcc_mpi_codes:
+ - wrf ~pnetcdf build_type=dm+sm
+
+ - mpi_blas_codes:
+ - arpack-ng ++mpi
+ - hypre@2.31.0
+ - mumps@5.6.2
+ - superlu-dist@8.2.1
+ #- quantum-espresso ++mpi +scalapack +gipaw
+ #- quantum-espresso ++mpi +scalapack +gipaw hdf5=parallel
+
+ - gcc_mpi_blas_codes:
+ - armadillo +hdf5 ^arpack-ng ++mpi ^hdf5 ++mpi
+ - gmsh ++mpi +eigen +openmp +hdf5 ~fltk ~opencascade ~med ^mmg ~vtk
+ - cpmd ~openmp
+ - elmerfem +mumps +openmp +hypre
+ - netlib-scalapack
+ - trilinos
+ - vtk
+ - yambo ++mpi io=iotk,etsf-io
+
+ - mpi_blas_python_codes:
+ - boost ++mpi
+ - cgal
+ - iq-tree@1.6.12++mpi
+ - neuron ++mpi +python
+ - petsc@3.21.1
+ - plumed
+ - py-petsc4py
+ - slepc
+ - sirius
+
+ - gcc_mpi_blas_python_codes:
+ # - eman2 ++mpi
+ - adios2
+ - cp2k ++mpi +plumed +openmp smm=blas
+ # - fenics +parmetis +hdf5 +scotch +suite-sparse ~vtk ~trilinos
+ - fenics-dolfinx
+ - gromacs ++mpi +plumed
+ - lammps
+ - opencv
+ - openfoam +metis
+ - paraview +shared +python +hdf5 +opengl2
+ - py-fenics-dolfinx
+ - py-h5py ++mpi
+ - py-horovod
+ - py-keras
+ - py-tensorflow
+ - py-torch
+ - py-torchvision
+ - relion ~mklfft
+ - topaz
+
+ # -------------------------------------------------------------------------
+ # External packages
+ # -------------------------------------------------------------------------
+ - external_packages: []
+ - when: env['environment_type'] != 'cloud'
+ external_packages:
+ - ansys
+ - cfdplusplus
+ - comsol
+ - fdtd
+ - gurobi
+ - gaussian
+ - matlab
+ - maple
+ - mathematica
+ - molpro
+ - smr
+
+ - when: env['environment_type'] != 'cloud'
+ blas_mpi_codes:
+ - vasp +hdf5 +scalapack +shmem +wannier90
+
+ # -------------------------------------------------------------------------
+ # Generic definitions
+ # -------------------------------------------------------------------------
+ - mpis:
+ - $mpi_oneapi
+ - $mpi_gcc
+
+ specs:
+ - matrix:
+ - [$compilers_specs]
+
+ - matrix:
+ - [$blas_gcc]
+ - [$%compiler_gcc]
+
+ - matrix:
+ - [$mpi_gcc]
+ - [$%compiler_gcc]
+
+ - matrix:
+ - [$core_codes]
+ - [$%system_compiler]
+
+ - matrix:
+ - [$cuda_system_codes]
+ - [$%system_compiler]
+
+ - matrix:
+ - [$serial_codes]
+ - [$%compiler_gcc]
+
+ - matrix:
+ - [$gcc_serial_codes]
+ - [$%compiler_gcc]
+
+ - matrix:
+ - [$cuda_serial_codes]
+ - [$%compiler_gcc]
+
+ - matrix:
+ - [$blas_codes]
+ - [$^blas_gcc]
+ - [$%compiler_gcc]
+
+ - matrix:
+ - [$gcc_blas_codes]
+ - [$^blas_gcc]
+ - [$%compiler_gcc]
+
+ - matrix:
+ - [$python_codes]
+ - [$^python_gcc]
+ - [$%compiler_gcc]
+
+ - matrix:
+ - [$gcc_python_codes]
+ - [$^python_gcc]
+ - [$%compiler_gcc]
+
+ - matrix:
+ - [$python_blas_codes]
+ - [$^python_gcc]
+ - [$^blas_gcc]
+ - [$%compiler_gcc]
+
+ - matrix:
+ - [$gcc_python_blas_codes]
+ - [$^python_gcc]
+ - [$^blas_gcc]
+ - [$%compiler_gcc]
+
+ - matrix:
+ - [$mpi_codes]
+ - [$^mpi_gcc]
+ - [$%compiler_gcc]
+
+ - matrix:
+ - [$mpi_python_codes]
+ - [$^python_gcc]
+ - [$^mpi_gcc]
+ - [$%compiler_gcc]
+
+ - matrix:
+ - [$gcc_mpi_codes]
+ - [$^mpi_gcc]
+ - [$%compiler_gcc]
+
+ - matrix:
+ - [$cuda_mpi_codes]
+ - [$^mpi_gcc]
+ - [$%compiler_gcc]
+
+ - matrix:
+ - [$mpi_blas_codes]
+ - [$^blas_gcc]
+ - [$^mpi_gcc]
+ - [$%compiler_gcc]
+
+ - matrix:
+ - [$mpi_blas_python_codes]
+ - [$^python_gcc]
+ - [$^blas_gcc]
+ - [$^mpi_gcc]
+ - [$%compiler_gcc]
+
+ - matrix:
+ - [$gcc_mpi_blas_python_codes]
+ - [$^python_gcc]
+ - [$^blas_gcc]
+ - [$^mpi_gcc]
+ - [$%compiler_gcc]
+
+ # --------------------------------------------------------------------------
+ - matrix:
+ - [$serial_codes]
+ - [$%compiler_oneapi]
+
+ - matrix:
+ - [$blas_oneapi]
+ - [$%compiler_oneapi]
+
+ - matrix:
+ - [$mpi_oneapi]
+ - [$%compiler_oneapi]
+
+ - matrix:
+ - [$oneapi_serial_codes]
+ - [$%compiler_oneapi]
+
+ - matrix:
+ - [$blas_codes]
+ - [$^blas_oneapi]
+ - [$%compiler_oneapi]
+
+ - matrix:
+ - [$python_codes]
+ - [$^python_oneapi]
+ - [$%compiler_oneapi]
+
+ - matrix:
+ - [$python_blas_codes]
+ - [$^python_oneapi]
+ - [$^blas_oneapi]
+ - [$%compiler_oneapi]
+
+ - matrix:
+ - [$mpi_codes]
+ - [$^mpi_oneapi]
+ - [$%compiler_oneapi]
+
+ - matrix:
+ - [$mpi_python_codes]
+ - [$^python_oneapi]
+ - [$^mpi_oneapi]
+ - [$%compiler_oneapi]
+
+ - matrix:
+ - [$mpi_blas_codes]
+ - [$^blas_oneapi]
+ - [$^mpi_oneapi]
+ - [$%compiler_oneapi]
+
+ - matrix:
+ - [$mpi_blas_python_codes]
+ - [$^python_oneapi]
+ - [$^blas_oneapi]
+ - [$^mpi_oneapi]
+ - [$%compiler_oneapi]
+
+ view: false
+# default:
+# root: /stack/packages/
diff --git a/stacks/pinot-noir-gcc13/templates/modules/group_restricted.lua b/stacks/pinot-noir-gcc13/templates/modules/group_restricted.lua
new file mode 100644
index 0000000..1511796
--- /dev/null
+++ b/stacks/pinot-noir-gcc13/templates/modules/group_restricted.lua
@@ -0,0 +1,10 @@
+{% extends "modules/modulefile.lua" %}
+{% block footer %}
+-- Access is granted only to specific groups, most likely because the software is licensed
+if not isDir("{{ spec.prefix }}") then
+ LmodError (
+ "You don't have the necessary rights to run \"{{ spec.name }}\".\n\n",
+ "\tPlease write an e-mail to 1234@epfl.ch if you need further information on how to get access to it.\n"
+ )
+end
+{% endblock %}
--
GitLab