Spack Prototype for PSI

2023-04-27 08:06:59 +00:00
parent 8a0d620eb0
commit adb8e3eb09
53 changed files with 91348 additions and 2826 deletions
--- a/env/sles15/sysconfigs/compilers.yaml
+++ b/env/sles15/sysconfigs/compilers.yaml
@@ -0,0 +1,111 @@
+compilers:
+  - compiler:
+      environment: {}
+      extra_rpaths: []
+      flags: {}
+      modules:
+        - PrgEnv-cray/8.3.0
+        - cce/13.0.0
+        - libfabric/1.15.2.0
+      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
+      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
+      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
+      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
+      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
+      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
+      operating_system: sles15
+      paths:
+        cc: cc
+        cxx: CC
+        f77: ftn
+        fc: ftn
+      spec: aocc@3.1.0
+      target: x86_64
--- a/env/sles15/sysconfigs/modules.yaml
+++ b/env/sles15/sysconfigs/modules.yaml
@@ -0,0 +1,96 @@
+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'
+            LIBRARY_PATH: '{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'
+            ${PACKAGE}_LIBRARY_DIR: '{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
--- a/env/sles15/sysconfigs/packages.yaml
+++ b/env/sles15/sysconfigs/packages.yaml
@@ -0,0 +1,281 @@
+---
+packages:
+  '%aocc':
+    require: '%aocc'
+  '%cce':
+    require: '%cce'
+  '%clang':
+    require: '%clang'
+  '%gcc':
+    require: '%gcc@7.5.0'
+  '%nvhpc':
+    require: '%nvhpc'
+  '%oneapi':
+    require: '%oneapi'
+  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
+  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:
+    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'
+  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=auto +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'
+  readline:
+    require: '%gcc@7.5.0'
+  slurm:
+    require: '+pmix +hwloc +gtk +readline +restd +mariadb ^cups'
+  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'