ADD: first commit

env/sles15/ffbidx/spack.yaml

@@ -1,24 +1,4 @@
 spack:
-  upstreams:
-    spack-instance-1:
-      install_tree: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack
-  config:
-    build_stage:
-    - /scratch/$user/spack-stage
-    install_tree:
-      root: /data/user/$user/spack-install
-  concretizer:
-    unify: true
-  include:
-  - ../sysconfigs/modules.yaml
-  - ../sysconfigs/compilers.yaml
-  - ../sysconfigs/packages.yaml
-  repos:
-  - ../../../
   specs:
-  - openblas
-  - ffbidx@main%gcc@12.1.0+python+simple_data_files+simple_data_indexer+test_all cuda_arch=60
-  develop:
-    ffbidx:
-      path: /scratch/$user/spack-dev/fast-feedback-indexer
-      spec: ffbidx@main+python+simple_data_files+simple_data_indexer+test_all cuda_arch=60
+    - ffbidx@main%gcc+python+simple_data_files+simple_data_indexer+test_all cuda_arch=60
+  view: false

env/sles15/hyquas/spack.yaml

@@ -1,31 +1,10 @@
 spack:
-  upstreams:
-    spack-instance-1:
-      install_tree: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack
-  config:
-    build_stage:
-    - /scratch/$user/spack-stage
-    install_tree:
-      root: /data/user/$user/spack-install
-  concretizer:
-    unify: true
-  include:
-  - ../sysconfigs/modules.yaml
-  - ../sysconfigs/compilers.yaml
-  - ../sysconfigs/packages.yaml
-  repos:
-  - ../../../
   specs:
-  - git-lfs
-  - cmake@3.25.2%gcc@12.1.0
-  - openmpi@4.1.5%gcc schedulers=slurm fabrics=auto +pmi +cxx +cxx_exceptions +cuda
-    +legacylaunchers ^slurm +pmix +hwloc +gtk +readline +restd +mariadb
-  - cuda@11.0.2
-  - hyquas@main%gcc+cuda cuda_arch=70 ~mpi+schedule+use_double+micro_bench+eval_pp~disable_assert
-    backend=mix mat_size=7
-  develop:
-    hyquas:
-      path: /scratch/$user/spack-dev/HyQuas
-      spec: hyquas@main%gcc+cuda cuda_arch=70 ~mpi+schedule+use_double+micro_bench+eval_pp~disable_assert
-        backend=mix mat_size=7
+    - git-lfs
+    - cmake@3.25.2%gcc@12.1.0
+    - openmpi@4.1.5%gcc schedulers=slurm fabrics=auto +pmi +cxx +cxx_exceptions +cuda
+      +legacylaunchers ^slurm +pmix +hwloc +gtk +readline +restd +mariadb
+    - cuda@11.0.2
+    - hyquas@main%gcc+cuda cuda_arch=70 ~mpi+schedule+use_double+micro_bench+eval_pp~disable_assert
+      backend=mix mat_size=7
   view: false

env/sles15/opal/spack.yaml

@@ -0,0 +1,9 @@
+spack:
+  repos:
+  - ../../
+  specs:
+  - opal@master%gcc@11.3.0
+  develop:
+    opal:
+      spec: opal@=master
+      path: /home/germann_e/OPAL/src/

env/sles15/py-hiqsimulator/spack.yaml

@@ -1,25 +1,5 @@
 spack:
-  upstreams:
-    spack-instance-1:
-      install_tree: /afs/psi.ch/sys/spack-rhel7/spack/opt/spack
-  config:
-    build_stage:
-    - /scratch/$user/spack-stage
-    install_tree:
-      root: /data/user/$user/spack-install
-  concretizer:
-    unify: true
-  include:
-  - ../sysconfigs/modules.yaml
-  - ../sysconfigs/compilers.yaml
-  - ../sysconfigs/packages.yaml
-  repos:
-  - ../../../
   specs:
-  - openmpi@4.1.5%gcc
-  - py-hiqsimulator@develop%gcc
-  develop:
-    py-hiqsimulator:
-      path: /scratch/$user/spack-dev/HiQsimulator
-      spec: py-hiqsimulator@develop%gcc
+    - openmpi@4.1.5%gcc
+    - py-hiqsimulator@develop%gcc
   view: false

env/sles15/py-hiqsimulator/test/run.slurm

@@ -1,10 +0,0 @@
-#!/usr/bin/env bash
- 
-#SBATCH -N 4                                     # 4 nodes are requested
-#SBATCH -t 00:03:00                              # Walltime, 3 minutes
-#SBATCH -n 8                                     # 8 processes are requested
-#SBATCH --ntasks-per-socket=1                    # 1 process per allocated socket
-#SBATCH --hint=compute_bound                     # Use all cores in each socket, one thread per core
-#SBATCH --exclusive                              # node should not be shared with other jobs
-
-mpirun  python3 ./examples/teleport_mpi.py       # Execute program

env/sles15/stable/spack.yaml

@@ -1,67 +0,0 @@
-spack:
-  concretizer:
-    unify: false
-  config:
-    build_stage:
-    - /scratch/spack/spack-stage
-  definitions:
-  - aocc_mpi:
-    - ^cray-mpich
-  - aocc_pckgs:
-    - gromacs@2021.7
-  - cce_mpi:
-    - ^cray-mpich
-  - cce_pckgs:
-    - gromacs@2021.7
-  - gcc_7.5.0_mpi:
-    - ^openmpi@4.1.5
-  - gcc_11.2.0_mpi:
-    - ^cray-mpich
-  - gcc_7.5.0_pckgs:
-    - trilinos@11.14.3 +mpi+cuda cuda_arch=60 ~tpetra
-  - gcc_11.2.0_pckgs:
-    - gams@31.1.1
-    - gromacs@2022.5 +mpi
-    - h5hut@2.0.0rc3 +mpi
-    - lammps@20221222
-    - trilinos@13.4.1 ~fortran
-  - intel_mpi:
-    - ^cray-mpich
-    - ^openmpi%oneapi
-  - intel_pckgs:
-    - gromacs@2023.1 ^cmake@3.25.2%gcc@7.5.0
-  - nvhpc_mpi:
-    - ^cray-mpich
-  - nvhpc_pckgs:
-    - quantum-espresso@7.0 +mpi+cuda
-  include:
-  - ../sysconfigs/packages.yaml
-  - ../sysconfigs/compilers.yaml
-  - ../sysconfigs/modules.yaml
-  specs:
-  - matrix:
-    - [$aocc_pckgs]
-    - [$aocc_mpi]
-    - ['%aocc@3.1.0']
-  - matrix:
-    - [$cce_pckgs]
-    - [$cce_mpi]
-    - ['%cce@13.0.0']
-  - matrix:
-    - [$gcc_7.5.0_pckgs]
-    - [$gcc_7.5.0_mpi]
-    - [^openblas]
-    - ['%gcc@7.5.0']
-  - matrix:
-    - [$gcc_11.2.0_pckgs]
-    - [$gcc_11.2.0_mpi]
-    - ['%gcc@11.2.0']
-  - matrix:
-    - [$nvhpc_pckgs]
-    - [$nvhpc_mpi]
-    - ['%nvhpc@20.9']
-  - matrix:
-    - [$intel_pckgs]
-    - [$intel_mpi]
-    - ['%oneapi@2021.2.0']
-  view: false

env/sles15/sysconfigs/compilers.yaml

@@ -1,125 +0,0 @@
-compilers:
-  - compiler:
-      environment: {}
-      extra_rpaths: []
-      flags: {}
-      modules:
-        - PrgEnv-cray/8.3.0
-        - cce/13.0.0
-        - libfabric/1.15.2.0
-        - craype-x86-rome
-        - xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta
-      operating_system: sles15
-      paths:
-        cc: cc
-        cxx: CC
-        f77: ftn
-        fc: ftn
-      spec: cce@13.0.0
-      target: x86_64
-  - compiler:
-      environment: {}
-      extra_rpaths: []
-      flags: {}
-      modules:
-        - PrgEnv-gnu/8.3.0
-        - gcc/11.2.0
-        - libfabric/1.15.2.0
-        - craype-x86-rome
-        - xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta
-      operating_system: sles15
-      paths:
-        cc: cc
-        cxx: CC
-        f77: ftn
-        fc: ftn
-      spec: gcc@11.2.0
-      target: x86_64
-  - compiler:
-      environment: {}
-      extra_rpaths: []
-      flags: {}
-      modules:
-        - libfabric/1.15.2.0
-        - craype-x86-rome
-        - xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta
-      operating_system: sles15
-      paths:
-        cc: /usr/bin/gcc
-        cxx: /usr/bin/g++
-        f77: /usr/bin/gfortran
-        fc: /usr/bin/gfortran
-      spec: gcc@7.5.0
-      target: x86_64
-  - compiler:
-      environment: {}
-      extra_rpaths: []
-      flags: {}
-      modules:
-        - PrgEnv-nvidia/8.3.0
-        - nvidia/20.9
-        - libfabric/1.15.2.0
-        - craype-x86-rome
-        - xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta
-      operating_system: sles15
-      paths:
-        cc: cc
-        cxx: CC
-        f77: ftn
-        fc: ftn
-      spec: nvhpc@20.9
-      target: x86_64
-  - compiler:
-      environment: {}
-      extra_rpaths: []
-      flags: {}
-      modules:
-        - PrgEnv-intel/8.3.0
-        - intel/2021.2.0
-        - libfabric/1.15.2.0
-        - craype-x86-rome
-        - xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta
-      operating_system: sles15
-      paths:
-        cc: cc
-        cxx: CC
-        f77: ftn
-        fc: ftn
-      spec: intel@2021.2.0
-      target: x86_64
-  - compiler:
-      environment: {}
-      extra_rpaths: []
-      flags: {}
-      modules:
-        - PrgEnv-intel/8.3.0
-        - intel-oneapi/2021.2.0
-        - libfabric/1.15.2.0
-        - craype-x86-rome
-        - xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta
-      operating_system: sles15
-      paths:
-        cc: cc
-        cxx: CC
-        f77: ftn
-        fc: ftn
-      spec: oneapi@2021.2.0
-      target: x86_64
-  - compiler:
-      environment: {}
-      extra_rpaths: []
-      flags: {}
-      modules:
-        - PrgEnv-aocc/8.3.0
-        - aocc/3.1.0
-        - libfabric/1.15.2.0
-        - craype-x86-rome
-        - xpmem/2.4.4-2.3_13.8__gff0e1d9.shasta
-      operating_system: sles15
-      paths:
-        cc: cc
-        cxx: CC
-        f77: ftn
-        fc: ftn
-      spec: aocc@3.1.0
-      target: x86_64

env/sles15/sysconfigs/modules.yaml

@@ -1,94 +0,0 @@
-modules:
-  default:
-    tcl:
-      blacklist_implicits: true
-      all:
-        autoload: direct
-        conflict:
-          - '{name}'
-        environment:
-          set:
-            ${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
-            ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
-            ${PACKAGE}_VERSION: '{version}'
-      intel-oneapi-mpi:
-        environment:
-          set:
-            I_MPI_CXX: 'mpiicpc'
-            I_MPI_F77: 'mpiifort'
-            I_MPI_F90: 'mpiifort'
-            I_MPI_FC: 'mpiifort'
-            I_MPI_ICC: 'mpiicc'
-            MPIEXEC: 'mpiexec.hydra'
-            MPIFC: 'mpiifort'
-            MPIFORTRAN: 'mpiifort'
-            MPIRUN: 'mpirun'
-      mpich:
-        environment:
-          set:
-            MPIEXEC: ${prefix}/bin/mpiexec
-            MPIFC: ${prefix}/bin/mpif90
-            MPIFORTRAN: ${prefix}/bin/mpif90
-            MPIRUN: ${prefix}/bin/mpirun
-      openblas:
-        environment:
-          set:
-            BLASLIB: ${prefix}/libopenblas.a
-      openmpi:
-        environment:
-          set:
-            MPIEXEC: ${prefix}/bin/mpiexec
-            MPIFC: ${prefix}/bin/mpif90
-            MPIFORTRAN: ${prefix}/bin/mpif90
-            MPIRUN: ${prefix}/bin/mpirun
-      root:
-        environment:
-          set:
-            ROOTSYS: ${prefix}
-      cuda:
-        environment:
-          prepend_path:
-            ${PACKAGE}_PATH: '{prefix}'
-            LIBRARY_PATH: '{prefix}/lib64/stubs:{prefix}/targets/x86_64-linux/lib/stubs'
-          set:
-            ${PACKAGE}_DIR: '{prefix}'
-            ${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
-            ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib'
-            ${PACKAGE}_PATH: '{prefix}'
-            ${PACKAGE}_VERSION: '{version}'
-      hdf5~mpi:
-        environment:
-          set:
-            ${PACKAGE}_DIR: '{prefix}'
-            ${PACKAGE}_HOME: '{prefix}'
-            ${PACKAGE}_INCLUDE_DIR: '{prefix}/include'
-            ${PACKAGE}_LIBRARY_DIR: '{prefix}/lib:{prefix}/lib64'
-            ${PACKAGE}_PREFIX: '{prefix}'
-            ${PACKAGE}_ROOT: '{prefix}'
-            ${PACKAGE}_VERSION: '{version}'
-  prefix_inspections:
-    '':
-      - CMAKE_PREFIX_PATH
-    bin:
-      - PATH
-    include:
-      - C_INCLUDE_PATH
-      - CPLUS_INCLUDE_PATH
-    lib:
-      - LIBRARY_PATH
-      - LD_LIBRARY_PATH
-    lib/pkgconfig:
-      - PKG_CONFIG_PATH
-    lib64:
-      - LIBRARY_PATH
-      - LD_LIBRARY_PATH
-    lib64/pkgconfig:
-      - PKG_CONFIG_PATH
-    man:
-      - MANPATH
-    share/aclocal:
-      - ACLOCAL_PATH
-    share/man:
-      - MANPATH
-    share/pkgconfig:
-      - PKG_CONFIG_PATH

env/sles15/sysconfigs/packages.yaml

@@ -1,283 +0,0 @@
----
-packages:
-  all:
-    providers:
-      blas: [ cray-libsci ]
-      mpi: [ cray-mpich ]
-      pkgconfig: [ pkg-config ]
-    target:
-      - zen
-  autoconf:
-    buildable: false
-    externals:
-      - prefix: /usr
-        spec: autoconf@2.69
-  automake:
-    buildable: false
-    externals:
-      - prefix: /usr
-        spec: automake@1.15.1
-  berkeley-db:
-    require: '%gcc@7.5.0'
-  binutils:
-    buildable: false
-    externals:
-      - prefix: /usr
-        spec: binutils@2.37.20211103
-  bison:
-    buildable: false
-    externals:
-      - prefix: /usr
-        spec: bison@3.0.4
-  boost:
-    require: '%gcc@7.5.0'
-  ca-certificates-mozilla:
-    require: '%gcc@7.5.0'
-  cairo:
-    require: '%gcc@7.5.0'
-  cmake:
-    externals:
-    - spec: cmake@3.17.0
-      prefix: /usr
-    require: 
-    - one_of: [
-        "cmake@3.17.0",
-        "cmake@3.25.2%gcc@7.5.0"
-    ]
-  coreutils:
-    buildable: false
-    externals:
-      - prefix: /usr
-        spec: coreutils@8.32
-  cray-libsci:
-    externals:
-      - modules:
-          - cray-libsci/21.08.1.2
-        spec: cray-libsci@21.08.1.2
-  cray-mpich:
-    buildable: false
-    externals:
-      - modules:
-          - cray-mpich/8.1.12
-        spec: cray-mpich@8.1.12 ~wrappers
-  ctffind:
-    require: '%gcc@7.5.0'
-  cuda:
-    externals:
-      - prefix: /opt/nvidia/hpc_sdk/Linux_x86_64/20.9/cuda
-        spec: cuda@11.0.0%nvhpc@20.9
-  curl:
-    buildable: false
-    externals:
-      - prefix: /usr
-        spec: curl@7.66.0+gssapi+ldap+nghttp2
-  diffutils:
-    buildable: false
-    externals:
-      - prefix: /usr
-        spec: diffutils@3.6
-  expat:
-    require: '%gcc@7.5.0'
-  fftw:
-    buildable: false
-    externals:
-      - modules:
-          - cray-fftw/3.3.8.13
-        spec: fftw@3.3.8.13
-  findutils:
-    buildable: false
-    externals:
-      - prefix: /usr
-        spec: findutils@4.8.0
-  flex:
-    buildable: false
-    externals:
-      - prefix: /usr
-        spec: flex@2.6.4+lex
-  fltk:
-    require: '%gcc@7.5.0'
-  fontconfig:
-    require: '%gcc@7.5.0'
-  gams:
-    buildable: false
-    externals:
-      - prefix: /opt/psi/Tools/GAMS/31.1.1/gams31.1_linux_x64_64_sfx
-        spec: gams@31.1.1%gcc
-  gawk:
-    buildable: false
-    externals:
-      - prefix: /usr
-        spec: gawk@4.2.1
-  gcc:
-    require: '%gcc@7.5.0'
-  gdbm:
-    require: '%gcc@7.5.0'
-  gettext:
-    require: '%gcc@7.5.0'
-  git:
-    buildable: false
-    externals:
-      - prefix: /usr
-        spec: git@2.35.3~tcltk
-  gmake:
-    require: '%gcc@7.5.0'
-    buildable: false
-    externals:
-      - prefix: /usr
-        spec: gmake@4.2.1
-  groff:
-    buildable: false
-    externals:
-      - prefix: /usr
-        spec: groff@1.22.3
-  hdf5:
-    externals:
-      - modules:
-          - cray-hdf5-parallel/1.12.0.7
-        spec: hdf5@1.12.0.7+mpi
-      - prefix: /opt/cray/pe/hdf5-parallel/1.12.0.7/nvidia/20.7
-        spec: hdf5@1.12.0.7%nvhpc+mpi
-      - modules:
-          - cray-hdf5/1.12.0.7
-        spec: hdf5@1.12.0.7~mpi
-  libbsd:
-    require: '%gcc@7.5.0'
-  libevent:
-    require: '%gcc@7.5.0'
-  libfabric:
-    buildable: false
-    externals:
-      - prefix: /opt/cray/libfabric/1.15.2.0
-        spec: libfabric@1.15.2.0
-  libiconv:
-    require: '%gcc@7.5.0'
-  libidn2:
-    require: '%gcc@7.5.0'
-  libmd:
-    require: '%gcc@7.5.0'
-  libpciaccess:
-    require: '%gcc@7.5.0'
-  libsigsegv:
-    require: '%gcc@7.5.0'
-  libtool:
-    buildable: false
-    externals:
-      - prefix: /usr
-        spec: libtool@2.4.6
-  libxml2:
-    require: '%gcc@7.5.0'
-  llvm:
-    buildable: false
-    externals:
-      - prefix: /opt/AMD/aocc-compiler-3.1.0
-        spec: llvm@15.0.3
-  m4:
-    buildable: false
-    externals:
-      - prefix: /usr
-        spec: m4@1.4.18
-  ncurses:
-    require: '%gcc@7.5.0'
-  netcdf-c:
-    buildable: false
-    externals:
-      - modules:
-          - cray-parallel-netcdf/1.12.1.7
-        spec: netcdf-c@4.0.1 +mpi
-  netcdf-fortran:
-    buildable: false
-    externals:
-      - modules:
-          - cray-parallel-netcdf/1.12.1.7
-        spec: netcdf-fortran@4.0.1
-  ninja:
-    require: '%gcc@7.5.0'
-  numactl:
-    require: '%gcc@7.5.0'
-  openblas:
-    require: '%gcc@7.5.0'
-  opengl:
-    externals:
-      - prefix: /usr
-        spec: opengl@1.7.0
-  openmpi:
-    externals:
-      - prefix: /opt/nvidia/hpc_sdk/Linux_x86_64/20.9/comm_libs/openmpi4/openmpi-4.0.5
-        spec: openmpi@4.0.5%nvhpc@20.9
-    require: 
-    - one_of: [
-        "openmpi@4.1.5%gcc@7.5.0 schedulers=slurm fabrics=ofi +pmi +cxx +cxx_exceptions +cuda +legacylaunchers",
-        "openmpi@4.1.5%oneapi schedulers=slurm fabrics=ofi +pmi +cxx +cxx_exceptions +cuda +legacylaunchers",
-        "openmpi@4.0.5%nvhpc@20.9"
-    ]
-  openssh:
-    buildable: false
-    externals:
-      - prefix: /usr
-        spec: openssh@8.4p1
-  openssl:
-    buildable: false
-    externals:
-      - prefix: /usr
-        spec: openssl@1.1.1d
-  perl:
-    require: '%gcc@7.5.0'
-  pkg-config:
-    buildable: false
-    externals:
-      - prefix: /usr
-        spec: pkg-config@0.29.2
-  pkgconf:
-    require: '%gcc@7.5.0'
-  py-fypp:
-    require: '%gcc@7.5.0'
-  python:
-    require: '%gcc@7.5.0'
-  rdma-core:
-    buildable: false
-    externals:
-    - spec: rdma-core@31.0
-      prefix: /usr
-  readline:
-    require: '%gcc@7.5.0'
-  slurm:
-      buildable: false
-      externals:
-      - spec: slurm@20.11.8
-        prefix: /usr
-  sqlite:
-    require: '%gcc@7.5.0'
-  tar:
-    buildable: false
-    externals:
-      - prefix: /usr
-        spec: tar@1.34
-  texinfo:
-    buildable: false
-    externals:
-      - prefix: /usr
-        spec: texinfo@6.5
-  unuran:
-    require: '%gcc@7.5.0'
-  util-linux-uuid:
-    require: '%gcc@7.5.0'
-  util-macros:
-    require: '%gcc@7.5.0'
-  valgrind:
-    buildable: false
-    externals:
-      - modules:
-          - valgrind4hpc/2.12.8
-        spec: valgrind@2.12.8
-  xpmem:
-    buildable: false
-    externals:
-      - modules:
-          - xpmem/2.4.4-2.3_9.1__gff0e1d9.shasta
-        spec: xpmem@2.4.4
-  xxhash:
-    require: '%gcc@7.5.0'
-  zlib:
-    require: '%gcc@7.5.0'
-  zstd:
-    require: '%gcc@7.5.0'

env/sles15/unstable/spack.yaml

@@ -1,52 +0,0 @@
-spack:
-  concretizer:
-    unify: when_possible
-  config:
-    build_stage:
-    - /scratch/spack/spack-stage
-  definitions:
-  - aocc_mpi:
-    - ^cray-mpich
-  - aocc_pckgs:
-    - gromacs@2022.5
-  - cce_mpi:
-    - ^cray-mpich
-  - cce_pckgs:
-    - gromacs@2022.5
-  - gcc_11.2.0_mpi:
-    - ^cray-mpich
-  - gcc_11.2.0_pckgs:
-    - gromacs@2023 +mpi +cuda
-    - h5hut +mpi
-    - lammps
-    - trilinos ~fortran
-  - intel_mpi:
-    - ^cray-mpich
-  - intel_pckgs:
-    - gromacs@2022.5
-  - nvhpc_mpi:
-    - ^cray-mpich
-  - nvhpc_pckgs:
-    - quantum-espresso +mpi+cuda hdf5=parallel
-  include:
-  - ../sysconfigs/packages.yaml
-  - ../sysconfigs/compilers.yaml
-  - ../sysconfigs/modules.yaml
-  specs:
-  - matrix:
-    - [$aocc_pckgs]
-    - [$aocc_mpi]
-    - ['%aocc@3.1.0']
-  - matrix:
-    - [$cce_pckgs]
-    - [$cce_mpi]
-    - ['%cce@13.0.0']
-  - matrix:
-    - [$gcc_11.2.0_pckgs]
-    - [$gcc_11.2.0_mpi]
-    - ['%gcc@11.2.0']
-  - matrix:
-    - [$nvhpc_pckgs]
-    - [$nvhpc_mpi]
-    - ['%nvhpc@20.9']
-  view: false