diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 8448a34bc7093922a1f606a5384286946e3b0ec9..0d1c5c5a2a300f40a2b03f788259e89d2b7710c0 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -56,8 +56,9 @@ variables:
MOUNT_POINT: /stack
BUILDCACHE: "/work/scitas-ge/richart/ci/buildcache"
MIRROR: "/work/scitas-ge/richart/ci/mirror"
+ FAKEHOME: "/scratch/richart"
COMMAND_OPTIONS_SBATCH: ${slurm_options}
- APPTAINER_EXEC_OPTIONS: ${apptainer_options} --cleanenv --no-home -H $(mktemp -d -p $CI_PROJECT_DIR/.tmp):$HOME --bind ${BUILDCACHE}:/buildcache:rw --bind ${MIRROR}:${MOUNT_POINT}/spack-mirror:rw --bind ${CI_PROJECT_DIR}:${MOUNT_POINT} --bind /dev/tty
+ APPTAINER_EXEC_OPTIONS: ${apptainer_options} --cleanenv --no-home -H $(mktemp -d -p ${FAKEHOME}/):$HOME --bind ${BUILDCACHE}:/buildcache:rw --bind ${MIRROR}:${MOUNT_POINT}/spack-mirror:rw --bind ${CI_PROJECT_DIR}:${MOUNT_POINT} --bind /dev/tty
.spack_cache:
cache:
@@ -88,7 +89,7 @@ spack:setup:
needs:
- job: spack:checkout
after_script:
- - tar cvzf artifacts_${stack}_${environment}.tgz $stack/environment
+ - tar czf artifacts_${stack}_${environment}.tgz $stack/environment
artifacts:
paths:
- artifacts_${stack}_${environment}.tgz
@@ -101,14 +102,14 @@ spack:install_compilers:
before_script:
- if [ -e artifacts_${stack}_${environment}.tgz ];
then
- tar xvzf artifacts_${stack}_${environment}.tgz;
+ tar xzf artifacts_${stack}_${environment}.tgz;
fi
script:
- ci/install_compilers.sh
- source ci/stack_env.sh
- ${STACK_LOCATION}/spack/bin/spack -e ${environment} config blame compilers
after_script:
- - tar cvzf
+ - tar czf
artifacts_${stack}_${environment}.tgz
$stack/spack/var/spack/environments
artifacts:
@@ -128,14 +129,14 @@ spack:concretize:
before_script:
- if [ -e artifacts_${stack}_${environment}.tgz ];
then
- tar xvzf artifacts_${stack}_${environment}.tgz;
+ tar xzf artifacts_${stack}_${environment}.tgz;
fi
script:
- source ci/stack_env.sh
- ${STACK_LOCATION}/spack/bin/spack -e ${environment} config blame
- ${STACK_LOCATION}/spack/bin/spack -e ${environment} concretize --force
after_script:
- - tar cvzf
+ - tar czf
artifacts_${stack}_${environment}.tgz
$stack/spack/var/spack/environments
artifacts:
@@ -143,7 +144,7 @@ spack:concretize:
- artifacts_${stack}_${environment}.tgz
needs:
- job: spack:install_compilers
- timeout: 2h
+ timeout: 5h
spack:install:
stage: install
@@ -153,7 +154,7 @@ spack:install:
before_script:
- if [ -e artifacts_${stack}_${environment}.tgz ];
then
- tar xvzf artifacts_${stack}_${environment}.tgz;
+ tar xzf artifacts_${stack}_${environment}.tgz;
fi
script:
- source ci/stack_env.sh
@@ -172,7 +173,7 @@ spack:install:
--key EDC904DCE3D2E84E
/buildcache
after_script:
- - tar cvzf
+ - tar czf
artifacts_${stack}_${environment}.tgz
$stack/spack/var/spack/environments
needs:
diff --git a/ci/stack_env.sh b/ci/stack_env.sh
index 2fb01cb3c0307a81aacbcf1ac72801c402c75391..d992e13913c8e8edea1fbc3c8a301b2b2f5c8f14 100644
--- a/ci/stack_env.sh
+++ b/ci/stack_env.sh
@@ -5,13 +5,16 @@ export STACK_CONFIG=${STACK_CONFIG_PATH}/config.json
export SPACK_VERSION=$(jq -r .spack.version ${STACK_CONFIG})
export MOUNT_POINT=$(jq -r .stack.mount_point ${STACK_CONFIG})
-export STACK_LOCATION=${MOUNT_POINT}/${stack}
+export STACK_VERSION=$(jq -r .stack.version ${STACK_CONFIG})
+export STACK_LOCATION=${MOUNT_POINT}/${stack}/${environment}/${STACK_VERSION}
export SPACK_SYSTEM_CONFIG_PATH=${STACK_LOCATION}/spack/var/spack/environments/${environment}
export SPACK_USER_CACHE_PATH=$(mktemp -p /tmp -d slurm_user_cache_XXXXXXX)
export SPACK_USER_CONFIG_PATH=$(mktemp -p /tmp -d slurm_user_config_XXXXXXX)
+export environment_type="local_cluster"
+
echo "STACK_CONFIG_PATH: ${STACK_CONFIG_PATH}"
echo "STACK_CONFIG: ${STACK_CONFIG}"
echo "SPACK_VERSION: ${SPACK_VERSION}"
diff --git a/stacks/pinot-noir/config.json b/stacks/pinot-noir/config.json
index 8dcee00ad49c76cd886859b2752439b7a133f06e..38a3b97973ff78da524aaae680922f1aa3ba2f76 100644
--- a/stacks/pinot-noir/config.json
+++ b/stacks/pinot-noir/config.json
@@ -23,6 +23,7 @@
}
},
"stack": {
+ "version": "v1",
"mount_point": "/stack",
"system_arch": "target=x86_64_v3",
"system_compiler": {
@@ -45,18 +46,6 @@
"spec": "intel-oneapi-compilers@2024.1.0 %gcc@11.4.1",
"version": "2024.1.0"
},
- "nvhpc": {
- "compiler": "nvhpc",
- "spec": "nvhpc@24.3 %gcc@11.4.1",
- "version": "24.3",
- "constraint": "env['environment'] in ['jed']"
- },
- "aocc": {
- "compiler": "aocc",
- "spec": "aocc@4.2.0 +license-agreed %gcc@11.4.1",
- "version": "4.2.0",
- "constraint": "env['environment'] in ['jed']"
- },
"gcc": {
"compiler": "gcc",
"spec": "gcc@12.3.0 %gcc@11.4.1",
@@ -88,15 +77,16 @@
"gmake",
"gmp",
"gnuplot",
- "help2man",
"hcoll",
+ "help2man",
"libaec",
"libevent",
"libfuse",
"libpciaccess",
"libsigsegv",
- "libtool",
+ "libssh2",
"libtiff",
+ "libtool",
"libuuid",
"libxml2",
"lz4",
@@ -122,8 +112,8 @@
"texinfo",
"utf8proc",
"xpmem",
- "xz",
"xxd-standalon",
+ "xz",
"zlib-ng",
"zstd"
]
diff --git a/stacks/pinot-noir/definitions_helvetios.yaml b/stacks/pinot-noir/definitions_helvetios.yaml
new file mode 100644
index 0000000000000000000000000000000000000000..ca4ba7fe51ad3279cebc61ff97ee72782db03b81
--- /dev/null
+++ b/stacks/pinot-noir/definitions_helvetios.yaml
@@ -0,0 +1 @@
+definitions: []
diff --git a/stacks/pinot-noir/packages_jed.yaml b/stacks/pinot-noir/packages_jed.yaml
index d43e828febb6c7ae9dc9e01fed1d4ecbe8ee84fc..dcc04e3ecacc5be4b2e480c5b8056bd880dae8f8 100644
--- a/stacks/pinot-noir/packages_jed.yaml
+++ b/stacks/pinot-noir/packages_jed.yaml
@@ -2,11 +2,12 @@ packages:
all:
target: ["icelake"]
require:
+ - "~rocm"
+
- spec: cuda_arch=90 target=icelake
when: '+cuda'
-
- - spec: '~cuda'
- when: '%oneapi'
+ # - spec: '~cuda'
+ # when: '%oneapi'
- spec: '+cuda'
when: '%gcc'
@@ -17,6 +18,11 @@ packages:
- spec: '+cuda cuda_arch=90'
when: '%gcc'
+ kokkos:
+ require:
+ - spec: '+cuda cuda_arch=90 +cuda_uvm'
+ when: '%gcc'
+
openmpi:
require:
- spec: 'fabrics=hcoll +cuda cuda_arch=90 target=icelake'
@@ -26,14 +32,25 @@ packages:
- spec: '+cuda cuda_arch=90'
when: '%gcc'
+ 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 +vfs +gdrcopy +cuda cuda_arch=90 target=icelake'
+ - spec: '+xpmem +cma +rdmacm +rc +ud +dc +verbs +ib_hw_tm +vfs +gdrcopy +cuda cuda_arch=90 target=icelake ~rocm'
# ---------------------------------------------------------------------------
# Externals
# ---------------------------------------------------------------------------
-
hcoll:
buildable: False
externals:
diff --git a/stacks/pinot-noir/packages_stack.yaml b/stacks/pinot-noir/packages_stack.yaml
index b1cfa3a4e8f696ea9a291cc474a2181bb4b5d7cf..dbb2084f075cdc958a7a430f0fbd9e35e2ba5f99 100644
--- a/stacks/pinot-noir/packages_stack.yaml
+++ b/stacks/pinot-noir/packages_stack.yaml
@@ -4,35 +4,41 @@ packages:
- spec: "^libiconv"
when: "^iconv"
- - spec: ^intel-oneapi-mpi
- when: '%oneapi ^mpi'
+ # - spec: ^intel-oneapi-mpi
+ # when: '%oneapi ^mpi'
- - spec: ^openmpi
- when: '%gcc ^mpi'
+ # - spec: ^openmpi
+ # when: '%gcc ^mpi'
- - spec: ^openmpi
- when: '%aocc ^mpi'
+ # - spec: ^openmpi
+ # when: '%aocc ^mpi'
- - spec: ^nvhpc+mpi
- when: '%nvhpc ^mpi'
+ # - spec: ^nvhpc+mpi
+ # when: '%nvhpc ^mpi'
- - spec: ^openblas
- when: '%gcc ^blas'
+ # - spec: ^openblas
+ # when: '%gcc ^blas'
- - spec: ^openblas
- when: '%gcc ^lapack'
+ # - spec: ^openblas
+ # when: '%gcc ^lapack'
- - spec: ^intel-oneapi-mkl
- when: '%oneapi ^blas'
+ # - spec: ^intel-oneapi-mkl
+ # when: '%oneapi ^blas'
- - spec: ^intel-oneapi-mkl
- when: '%oneapi ^lapack'
+ # - spec: ^intel-oneapi-mkl
+ # when: '%oneapi ^lapack'
- - spec: ^nvhpc+blas
- when: '%nvhpc ^blas'
+ # - spec: ^nvhpc+blas
+ # when: '%nvhpc ^blas'
- - spec: ^nvhpc+lapack
- when: '%nvhpc ^lapack'
+ # - spec: ^nvhpc+lapack
+ # when: '%nvhpc ^lapack'
+
+ # - spec: ^openblas
+ # when: '%gcc ^py-numpy'
+
+ # - spec: ^intel-oneapi-mkl
+ # when: '%oneapi ^py-numpy'
- spec: '+ipo'
when: '%gcc'
@@ -40,19 +46,39 @@ packages:
# ----------------------------------------------------------------------------
# Requirements
# ----------------------------------------------------------------------------
+ adios2:
+ require: ['+kokkos']
+
+ 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']
+
cuda:
require:
- spec: '@12.4.0'
- spec: '+allow-unsupported-compilers'
when: '%oneapi'
+ fenics-dolfinx:
+ require: ['+slepc']
+
+ fftw:
+ prefer: ['+mpi', '+openmp']
+
gnuplot:
require:
- spec: '@5.4.10'
hdf5:
- require:
+ prefer:
+ - spec: '+mpi'
- spec: '@1.14.3'
+ require:
- spec: '+hl +threadsafe +szip +cxx +fortran'
- spec: '+ipo'
when: '%gcc'
@@ -67,6 +93,17 @@ packages:
intel-oneapi-mkl:
prefer: ['+cluster']
+ kokkos:
+ prefer: ['+openmp', '+openmptarget', '+numactl', '+memkind', '+threads', '+aggressive_vectorization']
+
+ lammps:
+ require: ['build_type=Release', '+asphere', '+atc', '+body', '+class2',
+ '+colloid', '+compress', '+coreshell', '+dipole', '+diffraction', '+extra-dump',
+ '+granular', '+h5md', '+kspace', '+latboltz', '+latte', '+lib', '+manybody',
+ '+mc', '+misc', '+molecule', '+mpi', '+mpiio', '+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'
@@ -74,31 +111,50 @@ packages:
llvm:
prefer: ['~clang']
+ libxcb:
+ require: ['+use_spack_interpreter']
+
mesa:
require: ['~llvm', '+opengl', '+opengles', '+osmesa']
metis:
require: ['+real64']
+ netcdf-c:
+ prefer: ['+mpi']
+
openblas:
prefer: ['threads=pthreads']
+ opencv:
+ prefer: ['+vtk', '+python3']
+
openmpi:
require:
- - spec: '@5.0.3 fabrics=ofi,ucx,verbs schedulers=slurm ~rsh +romio romio-filesystem=gpfs +internal-pmix'
+ - spec: '@5.0.3 fabrics=ofi,ucx,verbs schedulers=slurm ~rsh +romio romio-filesystem=gpfs +internal-pmix ~memchecker'
- spec: ^ucx +cuda
when: +cuda
petsc:
require:
- - spec: '+hypre +mumps +saws +scalapack'
+ - spec: '+hypre +mumps +saws +scalapack +mpi +suite-sparse +kokkos'
python:
require:
- - spec: +ssl
- - spec: +optimizations
+ - spec: '+ssl +tkinter'
+ - spec: '+optimizations'
when: '%gcc'
+ py-tensorflow:
+ require: ['+mpi']
+
+ py-torch:
+ require: ['+mpi', '~magma']
+
+ suite-sparse:
+ require:
+ - spec: '+graphblas'
+
tk:
require: ['+xft', '+xss']
@@ -111,6 +167,18 @@ packages:
# ----------------------------------------------------------------------------
# System dependencies
# ----------------------------------------------------------------------------
+ egl:
+ buildable: false
+ externals:
+ - spec: 'egl@21.3.4'
+ prefix: /usr
+
+ pmix:
+ buildable: false
+ externals:
+ - spec: 'pmix@5.0.1'
+ prefix: /usr
+
rdma-core:
buildable: false
externals:
@@ -123,8 +191,78 @@ packages:
- spec: 'slurm@23-11-7-1'
prefix: /usr
- pmix:
+
+ # ----------------------------------------------------------------------------
+ # Externals
+ # ----------------------------------------------------------------------------
+ abaqus:
buildable: false
+ permissions: {read: group, group: abaqus-soft}
externals:
- - spec: 'pmix@5.0.1'
- prefix: /usr
+ - {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/spack.yaml b/stacks/pinot-noir/spack.yaml
index 3fec7b0e75afe5505627f8ba908bb9ca12c2ab55..1bafcf146002f28db65dd8101454e522fac2da11 100644
--- a/stacks/pinot-noir/spack.yaml
+++ b/stacks/pinot-noir/spack.yaml
@@ -59,9 +59,11 @@ spack:
- lmod
- mpfr
- neovim
+ - ninja
- parallel
- picard
- rclone
+ - rust
- sbt
- sratoolkit
- subversion
@@ -79,50 +81,240 @@ spack:
# -------------------------------------------------------------------------
- serial_codes:
- bwa
+ - boost ~mpi
- fftw +openmp ~mpi
- fftw ~openmp ~mpi
+ - eigen
- gsl
- #- hdf5 ~mpi
+ - hdf5@1.14.1 ~mpi
- hisat2
- htslib
- intel-oneapi-tbb
- jasper
+ - kallisto ^hdf5 ~mpi
+ - kokkos
- mafft
- metis
- muscle
+ - netcdf-c~mpi ^hdf5~mpi
+ - netcdf-fortran ^netcdf-c ~mpi ^hdf5 ~mpi
- nfft
- python
- scotch
- star
- subread
- superlu
+ - unblur ^fftw~mpi~openmp
- voropp
- gcc_serial_codes:
+ - cistem ^fftw~mpi
+ - ctffind ^fftw ~mpi
+ - ffmpeg +libx264
+ - glpk+gmp
- hwloc
+ - intel-oneapi-mkl
- libxc
+ - ncview ^hdf5 ~mpi ^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: []
+
+ # -------------------------------------------------------------------------
+ # 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
+ - gmsh ~mpi +hdf5 +cgns +eigen ~opencascade +openmp ~fltk ~med
+ - iq-tree
+ - py-biopython
+ - py-keras-preprocessing
+ - py-macs2
+ - py-matplotlib
+ - py-numpy
+ - py-opt-einsum
+ - py-pandas
+ - py-pybigwig
+ - py-xarray
+
+ - gcc_python_codes:
+ - blast-plus
+ - caffe +python
+ - gatk
+ - gdb +tui +source-highlight +xz
+ - julia+openlibm
+ - libgd
+ - mesa
+ - mummer
+ - node-js
+ - openbabel +python
+ - r
+ - spades
+ - xgboost
+
+ - gcc_python_blas_codes:
+ - polymake ^cddlib@0.94h
+ - py-cryolobm
+ - py-deeptools
+ - py-h5py ~mpi ^hdf5 ~mpi
+ - py-pymol
+ - py-scikit-learn
+ - py-scipy
+ - py-statsmodels
+ - py-theano
+
# -------------------------------------------------------------------------
# Parallel codes
# -------------------------------------------------------------------------
- mpi_codes:
- - osu-micro-benchmarks +graphing
+ - fftw +mpi +openmp
- hdf5@1.14.3 +mpi
+ - openfoam-org +metis
+ - osu-micro-benchmarks +graphing
- parmetis
+ - phylobayesmpi
+ - py-mpi4py
+ - scotch +mpi
+ - netcdf-c
+ - netcdf-fortran
+ - parmetis
+
+ - gcc_mpi_codes:
+ - wrf ~pnetcdf build_type=dm+sm
- - blas_mpi_codes:
+ - 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:
+ - gmsh +mpi +eigen +openmp +hdf5 ~fltk ~opencascade ~med ^mmg ~vtk
+ - cpmd ~openmp
+ - elmerfem +mumps +openmp +hypre
+ - netlib-scalapack
+ - 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
+
+ - 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 ~osmesa +opengl2 +egl
+ - py-fenics-dolfinx
+ - py-h5py +mpi
+ - py-horovod
+ - py-keras
+ - py-tensorflow
+ - py-torch
+ - py-torchvision
+ - relion ~mklfft
+ - topaz
+ - vtk
- - blas_mpi_python_codes:
- - petsc@3.21.1 +mpi
+ # -------------------------------------------------------------------------
+ # 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
@@ -131,7 +323,6 @@ spack:
- $mpi_oneapi
- $mpi_gcc
-
specs:
- matrix:
- [$compilers_specs]
@@ -168,6 +359,62 @@ spack:
- [$gcc_serial_codes]
- [$%compiler_gcc]
+ - matrix:
+ - [$oneapi_serial_codes]
+ - [$%compiler_oneapi]
+
+ - matrix:
+ - [$cuda_serial_codes]
+ - [$%compiler_gcc]
+
+ - matrix:
+ - [$blas_codes]
+ - [$^blas_gcc]
+ - [$%compiler_gcc]
+
+ - matrix:
+ - [$blas_codes]
+ - [$^blas_oneapi]
+ - [$%compiler_oneapi]
+
+ - 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_codes]
+ - [$^python_oneapi]
+ - [$%compiler_oneapi]
+
+ - matrix:
+ - [$python_blas_codes]
+ - [$^python_gcc]
+ - [$^blas_gcc]
+ - [$%compiler_gcc]
+
+ - matrix:
+ - [$python_blas_codes]
+ - [$^python_oneapi]
+ - [$^blas_oneapi]
+ - [$%compiler_oneapi]
+
+ - matrix:
+ - [$gcc_python_blas_codes]
+ - [$^python_gcc]
+ - [$^blas_gcc]
+ - [$%compiler_gcc]
+
- matrix:
- [$mpi_codes]
- [$^mpi_oneapi]
@@ -179,26 +426,38 @@ spack:
- [$%compiler_gcc]
- matrix:
- - [$blas_mpi_codes]
+ - [$gcc_mpi_codes]
+ - [$^mpi_gcc]
+ - [$%compiler_gcc]
+
+ - matrix:
+ - [$mpi_blas_codes]
- [$^blas_oneapi]
- [$^mpi_oneapi]
- [$%compiler_oneapi]
- matrix:
- - [$blas_mpi_codes]
+ - [$mpi_blas_codes]
- [$^blas_gcc]
- [$^mpi_gcc]
- [$%compiler_gcc]
- matrix:
- - [$blas_mpi_python_codes]
+ - [$mpi_blas_python_codes]
- [$^blas_oneapi]
- [$^mpi_oneapi]
- [$^python_oneapi]
- [$%compiler_oneapi]
- matrix:
- - [$blas_mpi_python_codes]
+ - [$mpi_blas_python_codes]
+ - [$^blas_gcc]
+ - [$^mpi_gcc]
+ - [$^python_gcc]
+ - [$%compiler_gcc]
+
+ - matrix:
+ - [$gcc_mpi_blas_python_codes]
- [$^blas_gcc]
- [$^mpi_gcc]
- [$^python_gcc]