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base: HPCE:main
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HPCE:main HPCE:refactoring_16.10.2024 HPCE:add_cmatrix HPCE:rhel7
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compare: HPCE:add_cmatrix
Branches Tags
HPCE:main HPCE:refactoring_16.10.2024 HPCE:add_cmatrix HPCE:rhel7

1 Commits
main ... add_cmatri

Author SHA1 Message Date
Hans-Nikolai Viessmann
fcef51268f ADD: cmatrix and kbd packages 
cmatrix is fun little terminal program to generate a Matrix-style
screen. The kbd runtime dependency is used to modify TTY settings.
 2024-09-25 14:13:58 +02:00
83 changed files with 403 additions and 2110 deletions
Expand all files Collapse all files

17
.gitea/workflows/cp2k_cpu_merlin7.yml
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@@ -1,17 +0,0 @@
name: CP2K Merlin7 Scheduler
run-name: CP2K Merlin7 Scheduler
on:
workflow_dispatch:
schedule:
- cron: "0 1 * * *"
jobs:
checkout:
runs-on: merlin7
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Sbatch CPU script
run: |
chmod +x .gitea/workflows/sbatch/cp2k_cpu.sbatch
sbatch .gitea/workflows/sbatch/cp2k_cpu.sbatch

17
.gitea/workflows/cp2k_gh_merlin7.yml
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@@ -1,17 +0,0 @@
name: CP2K Merlin7 Scheduler
run-name: CP2K Merlin7 Scheduler
on:
workflow_dispatch:
schedule:
- cron: "0 1 * * *"
jobs:
checkout:
runs-on: merlin7
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Sbatch GH script
run: |
chmod +x .gitea/workflows/sbatch/cp2k_gh.sbatch
sbatch .gitea/workflows/sbatch/cp2k_gh.sbatch

17
.gitea/workflows/cp2k_gpu_merlin7.yml
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@@ -1,17 +0,0 @@
name: CP2K Merlin7 Scheduler
run-name: CP2K Merlin7 Scheduler
on:
workflow_dispatch:
schedule:
- cron: "0 1 * * *"
jobs:
checkout:
runs-on: merlin7
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Sbatch GPU script
run: |
chmod +x .gitea/workflows/sbatch/cp2k_gpu.sbatch
sbatch .gitea/workflows/sbatch/cp2k_gpu.sbatch

17
.gitea/workflows/ippl_gh_merlin7.yml
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@@ -1,17 +0,0 @@
name: IPPL GH Merlin7 Scheduler
run-name: IPPL GH Merlin7 Scheduler
on:
workflow_dispatch:
schedule:
- cron: "0 1 * * *"
jobs:
checkout:
runs-on: merlin7
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Sbatch GH GPU script
run: |
chmod +x .gitea/workflows/sbatch/ippl_gh.sbatch
sbatch .gitea/workflows/sbatch/ippl_gh.sbatch

17
.gitea/workflows/ippl_gpu_merlin7.yml
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@@ -1,17 +0,0 @@
name: IPPL GPU Merlin7 Scheduler
run-name: IPPL GPU Merlin7 Scheduler
on:
workflow_dispatch:
schedule:
- cron: "0 1 * * *"
jobs:
checkout:
runs-on: merlin7
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Sbatch A100 GPU script
run: |
chmod +x .gitea/workflows/sbatch/ippl_gpu.sbatch
sbatch .gitea/workflows/sbatch/ippl_gpu.sbatch

17
.gitea/workflows/opal-x_gh_merlin7.yml
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@@ -1,17 +0,0 @@
name: OPAL-X GH Merlin7 Scheduler
run-name: OPAL-X GH Merlin7 Scheduler
on:
workflow_dispatch:
schedule:
- cron: "0 1 * * *"
jobs:
checkout:
runs-on: merlin7
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Sbatch GH GPU script
run: |
chmod +x .gitea/workflows/sbatch/opal-x_gh.sbatch
sbatch .gitea/workflows/sbatch/opal-x_gh.sbatch

17
.gitea/workflows/opal-x_gpu_merlin7.yml
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@@ -1,17 +0,0 @@
name: OPAL-X-GPU Merlin7 Scheduler
run-name: OPAL-X-GPU Merlin7 Scheduler
on:
workflow_dispatch:
schedule:
- cron: "0 1 * * *"
jobs:
checkout:
runs-on: merlin7
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Sbatch A100 GPU script
run: |
chmod +x .gitea/workflows/sbatch/opal-x_gpu.sbatch
sbatch .gitea/workflows/sbatch/opal-x_gpu.sbatch

17
.gitea/workflows/q-e_cpu_merlin7.yml
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@@ -1,17 +0,0 @@
name: QE-CPU Merlin7 Scheduler
run-name: QE-CPU Merlin7 Scheduler
on:
workflow_dispatch:
schedule:
- cron: "0 1 * * *"
jobs:
checkout:
runs-on: merlin7
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Sbatch CPU script
run: |
chmod +x .gitea/workflows/sbatch/q-e_cpu.sbatch
sbatch .gitea/workflows/sbatch/q-e_cpu.sbatch

17
.gitea/workflows/q-e_gh_merlin7.yml
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@@ -1,17 +0,0 @@
name: QE-GH Merlin7 Scheduler
run-name: QE-GH Merlin7 Scheduler
on:
workflow_dispatch:
schedule:
- cron: "0 1 * * *"
jobs:
checkout:
runs-on: merlin7
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Sbatch GH GPU script
run: |
chmod +x .gitea/workflows/sbatch/q-e_gh.sbatch
sbatch .gitea/workflows/sbatch/q-e_gh.sbatch

17
.gitea/workflows/q-e_gpu_merlin7.yml
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@@ -1,17 +0,0 @@
name: QE-GPU Merlin7 Scheduler
run-name: QE-GPU Merlin7 Scheduler
on:
workflow_dispatch:
schedule:
- cron: "0 1 * * *"
jobs:
checkout:
runs-on: merlin7
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Sbatch A100 GPU script
run: |
chmod +x .gitea/workflows/sbatch/q-e_gpu.sbatch
sbatch .gitea/workflows/sbatch/q-e_gpu.sbatch

26
.gitea/workflows/sbatch/cp2k_cpu.sbatch
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@@ -1,26 +0,0 @@
#!/bin/bash
#SBATCH --job-name="cp2k-scheduled-CPU"
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --partition=hourly
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=01:00:00
#SBATCH --cluster=merlin7
#SBATCH --wait
export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
PMODULES_VERSION='2.0.0.2'
source /opt/psi/config/profile.bash
module purge
module use Spack unstable
module load gcc/12.3 openmpi/5.0.8-hgej dbcsr/2.8.0-4yld-omp openblas/0.3.30-gye6-omp netlib-scalapack/2.2.2-2trj libxsmm/1.17-hwwi libxc/7.0.0-mibp libint/2.11.1-nxhl hdf5/1.14.6-tgzo fftw/3.3.10-t7bo-omp py-fypp/3.1-bteo sirius/7.8.0-uh3i-omp cmake/3.31.8-j47l ninja/1.12.1-afxy
git clone https://github.com/cp2k/cp2k.git
cd cp2k
mkdir build && cd build
CC=mpicc CXX=mpic++ FC=mpifort cmake -GNinja -DCMAKE_CUDA_HOST_COMPILER=mpicc -DCP2K_USE_LIBXC=ON -DCP2K_USE_LIBINT2=ON -DCP2K_USE_SIRIUS=ON -DCP2K_USE_SPLA=ON -DCP2K_USE_SPGLIB=ON -DCP2K_USE_HDF5=ON -DCP2K_USE_FFTW3=ON ..
ninja -j 16

27
.gitea/workflows/sbatch/cp2k_gh.sbatch
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@@ -1,27 +0,0 @@
#!/bin/bash
#SBATCH --job-name="qe-scheduled-GH-GPU"
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --partition=gh-hourly
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=01:00:00
#SBATCH --cluster=gmerlin7
#SBATCH --gpus=1
#SBATCH --wait
export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
PMODULES_VERSION='2.0.0.2'
source /opt/psi/config/profile.bash
module purge
module use Spack unstable
module load gcc/12.3 openmpi/5.0.8-tx2w-GH200-gpu dbcsr/2.8.0-h3bo-GH200-gpu-omp cosma/2.7.0-dc23-gpu cuda/12.6.0-wak5 dbcsr/2.8.0-h3bo-GH200-gpu-omp dftd4/3.7.0-aa6l-omp elpa/2025.01.002-nybd-GH200-gpu-omp fftw/3.3.10-alp3-omp hdf5/1.14.6-qjob libint/2.11.1-dpqq libxc/7.0.0-ojgl netlib-scalapack/2.2.2-cj5m openblas/0.3.30-rv46-omp plumed/2.9.2-nbay py-fypp/3.1-j4yw py-numpy/2.3.2-yoqr python/3.13.5-xbg5 sirius/develop-v5tb-GH200-gpu-omp spglib/2.5.0-da2i-omp spla/1.6.1-uepy-gpu cmake/3.31.8-2jne ninja/1.13.0-xn4a
git clone https://github.com/cp2k/cp2k.git
cd cp2k
mkdir build && cd build
CC=mpicc CXX=mpic++ FC=mpifort cmake -GNinja -DCMAKE_CUDA_HOST_COMPILER=mpicc -DCP2K_USE_LIBXC=ON -DCP2K_USE_LIBINT2=ON -DCP2K_USE_SPGLIB=ON -DCP2K_USE_ELPA=ON -DCP2K_USE_SPLA=ON -DCP2K_USE_SIRIUS=ON -DCP2K_USE_PLUMED=ON -DCP2K_USE_DFTD4=ON -DCP2K_USE_COSMA=ON -DCP2K_USE_ACCEL=CUDA -DCMAKE_CUDA_ARCHITECTURES=90 -DCP2K_USE_FFTW3=ON -DCP2K_USE_HDF5=ON ..
ninja -j 16

27
.gitea/workflows/sbatch/cp2k_gpu.sbatch
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@@ -1,27 +0,0 @@
#!/bin/bash
#SBATCH --job-name="qe-scheduled-A100-GPU"
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --partition=a100-hourly
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=01:00:00
#SBATCH --cluster=gmerlin7
#SBATCH --gpus=1
#SBATCH --wait
export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
PMODULES_VERSION='2.0.0.2'
source /opt/psi/config/profile.bash
module purge
module use Spack unstable
module load gcc/12.3 openmpi/5.0.8-r5lz-A100-gpu dbcsr/2.8.0-3r22-A100-gpu-omp cosma/2.7.0-y2tr-gpu cuda/12.6.0-3y6a dftd4/3.7.0-4k4c-omp elpa/2025.01.002-bovg-A100-gpu-omp fftw/3.3.10-syba-omp hdf5/1.14.6-pcsd libint/2.11.1-3lxv libxc/7.0.0-u556 libxsmm/1.17-2azz netlib-scalapack/2.2.2-rmcf openblas/0.3.30-ynou-omp plumed/2.9.2-47hk py-fypp/3.1-z25p py-numpy/2.3.2-45ay python/3.13.5-qivs sirius/develop-qz4c-A100-gpu-omp spglib/2.5.0-jl5l-omp spla/1.6.1-hrgf-gpu cmake/3.31.8-j47l ninja/1.12.1-afxy
git clone https://github.com/cp2k/cp2k.git
cd cp2k
mkdir build && cd build
CC=mpicc CXX=mpic++ FC=mpifort cmake -GNinja -DCMAKE_CUDA_HOST_COMPILER=mpicc -DCP2K_USE_LIBXC=ON -DCP2K_USE_LIBINT2=ON -DCP2K_USE_SPGLIB=ON -DCP2K_USE_ELPA=ON -DCP2K_USE_SPLA=ON -DCP2K_USE_SIRIUS=ON -DCP2K_USE_PLUMED=ON -DCP2K_USE_DFTD4=ON -DCP2K_USE_COSMA=ON -DCP2K_USE_ACCEL=CUDA -DCMAKE_CUDA_ARCHITECTURES=80 -DCP2K_USE_FFTW3=ON -DCP2K_USE_HDF5=ON ..
ninja -j 16

31
.gitea/workflows/sbatch/ippl_gh.sbatch
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@@ -1,31 +0,0 @@
#!/bin/bash
#SBATCH --job-name="ippl-scheduled-GH-GPU"
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --partition=gh-hourly
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=01:00:00
#SBATCH --cluster=gmerlin7
#SBATCH --gpus=1
#SBATCH --wait
export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
PMODULES_VERSION='2.0.0.2'
source /opt/psi/config/profile.bash
module purge
module use Spack unstable
module load gcc/13.2.0 openmpi/5.0.3-3lmi-GH200-gpu
module load boost/1.82.0-3ns6 fftw/3.3.10 gnutls/3.8.3 googletest/1.14.0 gsl/2.7.1 h5hut/2.0.0rc7 openblas/0.3.26 cmake/3.31.4-u2nm
git clone https://github.com/IPPL-framework/ippl.git
cd ippl
mkdir build
cd build
cmake -DCMAKE_BUILD_TYPE=Release -DKokkos_ARCH_HOPPER90=ON -DCMAKE_CXX_STANDARD=20 -DIPPL_ENABLE_FFT=ON -DIPPL_ENABLE_TESTS=ON -DUSE_ALTERNATIVE_VARIANT=ON -DIPPL_ENABLE_SOLVERS=ON -DIPPL_ENABLE_ALPINE=True -DIPPL_PLATFORMS=cuda ..
make -j 16

30
.gitea/workflows/sbatch/ippl_gpu.sbatch
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@@ -1,30 +0,0 @@
#!/bin/bash
#SBATCH --job-name="ippl-scheduled-A100-GPU"
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --partition=a100-hourly
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=01:00:00
#SBATCH --cluster=gmerlin7
#SBATCH --gpus=1
#SBATCH --wait
export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
PMODULES_VERSION='2.0.0.2'
source /opt/psi/config/profile.bash
module purge
module use Spack unstable
module load gcc/13.2.0 openmpi/5.0.7-dnpr-A100-gpu boost/1.82.0-lgrt fftw/3.3.10.6-zv2b-omp googletest/1.14.0-msmu h5hut/2.0.0rc7-zy7s openblas/0.3.29-zkwb cmake/3.31.6-ufy7
git clone https://github.com/IPPL-framework/ippl.git
cd ippl
mkdir build
cd build
cmake -DCMAKE_BUILD_TYPE=Release -DKokkos_ARCH_AMPERE80=ON -DCMAKE_CXX_STANDARD=20 -DIPPL_ENABLE_FFT=ON -DIPPL_ENABLE_TESTS=ON -DUSE_ALTERNATIVE_VARIANT=ON -DIPPL_ENABLE_SOLVERS=ON -DIPPL_ENABLE_ALPINE=True -DIPPL_PLATFORMS=cuda ..
make -j 16

32
.gitea/workflows/sbatch/opal-x_gh.sbatch
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@@ -1,32 +0,0 @@
#!/bin/bash
#SBATCH --job-name="opal-x-scheduled-GH-GPU"
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --partition=gh-hourly
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=01:00:00
#SBATCH --cluster=gmerlin7
#SBATCH --gpus=1
#SBATCH --wait
export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
PMODULES_VERSION='2.0.0.2'
source /opt/psi/config/profile.bash
module purge
module use Spack unstable
module load gcc/13.2.0 openmpi/5.0.7-z3y6-GH200-gpu
module load boost/1.82.0-znbt fftw/3.3.10-jctz gnutls/3.8.9-rtrg googletest/1.15.2-odox gsl/2.7.1-j2dk h5hut/2.0.0rc7-k63k openblas/0.3.29-d3m2 cmake/3.31.4-u2nm
git clone https://github.com/OPALX-project/OPALX.git opal-x
cd opal-x
./gen_OPALrevision
mkdir build
cd build
cmake -DCMAKE_BUILD_TYPE=Release -DKokkos_ARCH_HOPPER90=ON -DCMAKE_CXX_STANDARD=20 -DIPPL_ENABLE_FFT=ON -DIPPL_ENABLE_TESTS=OFF -DUSE_ALTERNATIVE_VARIANT=ON -DIPPL_ENABLE_SOLVERS=ON -DIPPL_ENABLE_ALPINE=True -DIPPL_PLATFORMS=cuda ..
make -j 16

31
.gitea/workflows/sbatch/opal-x_gpu.sbatch
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@@ -1,31 +0,0 @@
#!/bin/bash
#SBATCH --job-name="opal-x-scheduled-A100-GPU"
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --partition=a100-hourly
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=01:00:00
#SBATCH --cluster=gmerlin7
#SBATCH --gpus=1
#SBATCH --wait
export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
PMODULES_VERSION='2.0.0.2'
source /opt/psi/config/profile.bash
module use Spack unstable
module load gcc/13.2.0 openmpi/5.0.7-dnpr-A100-gpu
module load boost/1.82.0-lgrt fftw/3.3.10.6-zv2b-omp gnutls/3.8.9-mcdr googletest/1.14.0-msmu gsl/2.7.1-hxwy h5hut/2.0.0rc7-zy7s openblas/0.3.29-zkwb cmake/3.31.6-oe7u
git clone https://github.com/OPALX-project/OPALX.git opal-x
cd opal-x
./gen_OPALrevision
mkdir build
cd build
cmake -DCMAKE_BUILD_TYPE=Release -DKokkos_ARCH_AMPERE80=ON -DCMAKE_CXX_STANDARD=20 -DIPPL_ENABLE_FFT=ON -DIPPL_ENABLE_TESTS=OFF -DIPPL_ENABLE_SOLVERS=ON -DIPPL_ENABLE_ALPINE=True -DIPPL_PLATFORMS=cuda ..
make -j 16

25
.gitea/workflows/sbatch/q-e_cpu.sbatch
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@@ -1,25 +0,0 @@
#!/bin/bash
#SBATCH --job-name="qe-scheduled-CPU"
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --partition=hourly
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=01:00:00
#SBATCH --cluster=merlin7
#SBATCH --wait
export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
PMODULES_VERSION='2.0.0.2'
source /opt/psi/config/profile.bash
module use Spack unstable
module load gcc/12.3 openmpi/main-syah fftw/3.3.10.6-qbxu-omp hdf5/1.14.5-t46c openblas/0.3.29-omp cmake/3.31.6-oe7u
git clone https://gitlab.com/QEF/q-e.git
cd q-e
mkdir build
cd build
cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON ..
make -j 16

27
.gitea/workflows/sbatch/q-e_gh.sbatch
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@@ -1,27 +0,0 @@
#!/bin/bash
#SBATCH --job-name="qe-scheduled-GH-GPU"
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --partition=gh-hourly
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=01:00:00
#SBATCH --cluster=gmerlin7
#SBATCH --gpus=1
#SBATCH --wait
export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
PMODULES_VERSION='2.0.0.2'
source /opt/psi/config/profile.bash
module use Spack unstable
module load nvhpc/25.3 openmpi/5.0.7-e3bf-GH200-gpu fftw/3.3.10-sfpw-omp hdf5/develop-2.0-ztvo nvpl-blas/0.4.0.1-3zpg nvpl-lapack/0.3.0-ymy5 netlib-scalapack/2.2.2-qrhq cmake/3.31.6-5dl7
module load git/2.42.0-y4e4
git clone https://gitlab.com/QEF/q-e.git
cd q-e
mkdir build
cd build
cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DQE_ENABLE_SCALAPACK:BOOL=ON -DQE_ENABLE_CUDA:BOOL=ON -DQE_ENABLE_MPI_GPU_AWARE:BOOL=ON -DQE_ENABLE_OPENACC:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON ..
make -j 16

25
.gitea/workflows/sbatch/q-e_gpu.sbatch
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@@ -1,25 +0,0 @@
#!/bin/bash
#SBATCH --job-name="qe-scheduled-A100-GPU"
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --partition=a100-hourly
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --time=01:00:00
#SBATCH --cluster=gmerlin7
#SBATCH --gpus=1
#SBATCH --wait
export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
PMODULES_VERSION='2.0.0.2'
source /opt/psi/config/profile.bash
module use Spack unstable
module load nvhpc/25.3 openmpi/main-6bnq-A100-gpu fftw/3.3.10.6-qbxu-omp hdf5/develop-2.0-rjgu netlib-scalapack/2.2.2-3hgw cmake/3.31.6-oe7u
git clone https://gitlab.com/QEF/q-e.git
cd q-e
mkdir build
cd build
cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DQE_ENABLE_SCALAPACK:BOOL=ON -DQE_ENABLE_CUDA:BOOL=ON -DQE_ENABLE_MPI_GPU_AWARE:BOOL=ON -DQE_ENABLE_OPENACC:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON ..
make -j 16

32
.gitlab-ci.yml Normal file
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@@ -0,0 +1,32 @@
stages: [build_test]
variables:
GIT_STRATEGY: clone
MAX_JOB_NB: 4
SPACK_BRANCH: develop
SPACK_PCKG: ffbidx
SPACK_PCKG_VERSION: main
SPACK_REPO: https://github.com/spack/spack.git
build_test:
tags:
- merlin
stage: build_test
script:
- git clone ${SPACK_REPO} -b ${SPACK_BRANCH}
- . "./spack/share/spack/setup-env.sh"
- source /opt/psi/config/profile.bash
- module load git-lfs
- spack clean -a # Make sure spack doesn't have any caches left
- rm -rf /scratch/${USER}/spack-dev/${SPACK_PCKG} # Remove previous packages
- spack uninstall -Ray
- SPACK_PCKG_LOWERCASE=$(echo "${SPACK_PCKG,,}")
- if [[ "$SPACK_PCKG_LOWERCASE" == "hiqsimulator" ]]; then
- SPACK_PCKG_LOWERCASE="py-$SPACK_PCKG_LOWERCASE"
- fi
- spack env activate --without-view env/$(spack arch -o)/${SPACK_PCKG_LOWERCASE}
- spack develop --path /scratch/\$user/spack-dev/${SPACK_PCKG} --force ${SPACK_PCKG_LOWERCASE}@${SPACK_PCKG_VERSION}
- spack install -j ${MAX_JOB_NB}
- spack load
# - JOB_ID=$(sbatch --parsable ../test/run.slurm)
# - cat slurm-${JOB_ID}.out

2
README.md
View File

@@ -2,7 +2,7 @@
[Official Spack documentation](https://spack.readthedocs.io/en/latest/)
## How to use on Merlin7
## How to use on Merlin systems (Merlin6/Merlin7)
Load the spack module

2
configs/svcusr-spack/config.yaml
View File

@@ -1,2 +0,0 @@
config:
environments_root: /afs/psi.ch/sys/spack/spack-psi/env/$os/$target_family/admin

7
configs/users/concretizer.yaml
View File

@@ -1,7 +0,0 @@
concretizer:
targets:
# Determine whether we want to target specific or generic
# microarchitectures. Valid values are: "microarchitectures" or "generic".
# An example of "microarchitectures" would be "skylake" or "bulldozer",
# while an example of "generic" would be "aarch64" or "x86_64_v4".
granularity: generic

17
configs/users/config.yaml
View File

@@ -1,17 +0,0 @@
#
# Ansible managed template: develop/config.yaml.j2
#
config:
environments_root: /afs/psi.ch/sys/spack/user/$user/spack-environment/$os/$target_family
install_tree:
root: "/afs/psi.ch/sys/spack/user/$user/spack-install"
allow_sgid: false
build_stage:
- "/scratch/$user/.spack/spack-stage"
source_cache: "/scratch/$user/.spack/spack-cache/source_cache/$spack_short_version"
misc_cache: "/scratch/$user/.spack/spack-cache/misc_cache/$spack_short_version"
template_dirs:
- /afs/psi.ch/sys/spack/spack-psi/templates
concretization_cache:
enable: false

77
configs/users/modules.yaml
View File

@@ -1,77 +0,0 @@
modules:
prefix_inspections:
./bin:
- PATH
./man:
- MANPATH
./share/man:
- MANPATH
./share/aclocal:
- ACLOCAL_PATH
./lib/pkgconfig:
- PKG_CONFIG_PATH
./lib64/pkgconfig:
- PKG_CONFIG_PATH
./share/pkgconfig:
- PKG_CONFIG_PATH
./lib64:
- LD_LIBRARY_PATH
- LIBRARY_PATH
./lib:
- LD_LIBRARY_PATH
- LIBRARY_PATH
./include:
- C_INCLUDE_PATH
- CPLUS_INCLUDE_PATH
- CPATH
./:
- CMAKE_PREFIX_PATH
default:
roots:
lmod: "/afs/psi.ch/sys/spack/user/$user/spack-install/modulefiles"
lmod:
all:
autoload: direct # or `run`
template: 'user_hierachical_paths.lua'
suffixes:
cuda_arch=60: 'SM60'
cuda_arch=80: 'A100'
cuda_arch=90: 'GH200'
+cuda: 'gpu'
+openmp: 'omp'
threads=openmp: 'omp'
^cray-mpich ^cuda:
environment:
set:
MPICH_GPU_SUPPORT_ENABLED: '1'
prepend_path:
LD_PRELOAD: '/opt/cray/pe/mpich/8.1.28/gtl/lib/libmpi_gtl_cuda.so'
cp2k:
environment:
set:
CP2K_DATA_DIR: "{prefix}/share/cp2k/data"
core_compilers:
- gcc@7.5.0
core_specs:
- zlib-ng
- cray-pmi
- xz
- boost
- json-c
- libconfig
- libfuse
include:
- gcc
- cce
- intel
- nvhpc
- oneapi
hash_length: 0
projections:
all: '{name}/{version}-{hash:4}'
gcc: '{name}/{version}'
nvhpc: '{name}/{version}'
cce: '{name}/{version}'
exclude: ['autoconf', 'automake', 'krb5', 'libxml2', 'openssh', 'gcc-runtime', 'glibc', 'gmp', 'mpfr', 'mpc', 'libpciaccess', 'slurm', 'm4', 'gnuconfig', 'perl', 'libevent', 'numactl', 'openssl','pkg-config', 'diffutils', 'findutils', 'gettext', 'libsigsegv', 'libtool', 'ncurses', 'xz', 'json-c']
enable:
- lmod

9
configs/users/repos.yaml
View File

@@ -1,9 +0,0 @@
#
# Ansible managed template: develop/repos.yaml.j2
#
repos:
builtin:
destination: /afs/psi.ch/sys/spack/spack-packages
psi: /afs/psi.ch/sys/spack/spack-psi

8
env/rhel7/x86_64/admin/stable/spack.yaml vendored
View File

@@ -13,18 +13,14 @@ spack:
- gcc_12.3.0_openmpi:
- opal@master/l4dkgyf
include:
- $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/stable
- $spack/spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
- $spack/spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing
modules:
default:
roots:
tcl: $spack/opt/spack/stable/modulefiles
lmod:
core_compilers:
- gcc@=4.8.5
specs:
- matrix:
- [$compilers]

9
env/rhel7/x86_64/admin/testing/spack.yaml vendored
View File

@@ -1,3 +1,4 @@
---
spack:
concretizer:
unify: false
@@ -7,15 +8,13 @@ spack:
# Strongly adviced to avoid problems with buildcaches
padded_length: 256
include:
- $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
#include_concrete:
#- /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/testing
- $spack/spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
- $spack/spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing
modules:
default:
roots:
tcl: $spack/opt/spack/testing/modulefiles
specs:
- opencv
specs: []
view: false

2
env/rhel7/x86_64/admin/unstable/spack.lock vendored
View File

File diff suppressed because one or more lines are too long

8
env/rhel7/x86_64/admin/unstable/spack.yaml vendored
View File

@@ -12,7 +12,6 @@ spack:
- ffbidx@main/vyjua6z
- sratoolkit@3.1.1/2szh2jy
- star@2.7.11a/icumpki
- opencv@4.10.0/7fjszca
- gcc_12.3.0_openmpi:
- cp2k@2024.1/2bayb45 # ~cuda
- cp2k@2024.1/exkrpix # +cuda
@@ -22,15 +21,14 @@ spack:
- oneapi_2024.1.0_openmpi:
- gromacs@2024.1/pi5t2pp # ~cuda
include:
- $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/unstable
- $spack/spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
- $spack/spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing
modules:
default:
roots:
lmod: $spack/opt/spack/unstable/modulefiles
tcl: $spack/opt/spack/unstable/modulefiles
specs:
- matrix:
- [$gcc_12.3.0]

16
env/rhel7/x86_64/sysconfigs/compilers.yaml vendored
View File

@@ -15,10 +15,10 @@ compilers:
- compiler:
spec: gcc@=12.3.0
paths:
cc: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/gcc-12.3.0-zpn75bqd4uuxamtoonk5tkiproitfqpt/bin/gcc
cxx: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/gcc-12.3.0-zpn75bqd4uuxamtoonk5tkiproitfqpt/bin/g++
f77: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/gcc-12.3.0-zpn75bqd4uuxamtoonk5tkiproitfqpt/bin/gfortran
fc: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/gcc-12.3.0-zpn75bqd4uuxamtoonk5tkiproitfqpt/bin/gfortran
cc: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/gcc-12.3.0-zpn75bqd4uuxamtoonk5tkiproitfqpt/bin/gcc
cxx: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/gcc-12.3.0-zpn75bqd4uuxamtoonk5tkiproitfqpt/bin/g++
f77: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/gcc-12.3.0-zpn75bqd4uuxamtoonk5tkiproitfqpt/bin/gfortran
fc: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/gcc-12.3.0-zpn75bqd4uuxamtoonk5tkiproitfqpt/bin/gfortran
flags: {}
operating_system: rhel7
target: x86_64
@@ -28,10 +28,10 @@ compilers:
- compiler:
spec: oneapi@=2024.1.0
paths:
cc: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/intel-oneapi-compilers-2024.1.0-4xhusak77uwpnggnimldlea4qydtzxy7/compiler/2024.1/bin/icx
cxx: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/intel-oneapi-compilers-2024.1.0-4xhusak77uwpnggnimldlea4qydtzxy7/compiler/2024.1/bin/icpx
f77: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/intel-oneapi-compilers-2024.1.0-4xhusak77uwpnggnimldlea4qydtzxy7/compiler/2024.1/bin/ifx
fc: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/intel-oneapi-compilers-2024.1.0-4xhusak77uwpnggnimldlea4qydtzxy7/compiler/2024.1/bin/ifx
cc: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/intel-oneapi-compilers-2024.1.0-4xhusak77uwpnggnimldlea4qydtzxy7/compiler/2024.1/bin/icx
cxx: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/intel-oneapi-compilers-2024.1.0-4xhusak77uwpnggnimldlea4qydtzxy7/compiler/2024.1/bin/icpx
f77: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/intel-oneapi-compilers-2024.1.0-4xhusak77uwpnggnimldlea4qydtzxy7/compiler/2024.1/bin/ifx
fc: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-rhel7-x86_64/gcc-4.8.5/intel-oneapi-compilers-2024.1.0-4xhusak77uwpnggnimldlea4qydtzxy7/compiler/2024.1/bin/ifx
flags: {}
operating_system: rhel7
target: x86_64

6
env/rhel7/x86_64/sysconfigs/packages.yaml vendored
View File

@@ -69,6 +69,8 @@ packages:
require: '%gcc'
freetype:
require: '%gcc@4.8.5'
gams:
require: '%gcc@4.8.5'
gawk:
require: '%gcc@4.8.5'
gcc:
@@ -145,7 +147,7 @@ packages:
libxml2:
require: '%gcc@4.8.5'
libxpm:
require: '%gcc'
require: '%gcc@4.8.5'
libxt:
require: '%gcc'
m4:
@@ -169,7 +171,7 @@ packages:
prefix: /usr
openmpi:
require:
- spec: schedulers=slurm fabrics=auto +internal-pmix +cxx +cuda +legacylaunchers
- spec: schedulers=slurm fabrics=auto pmi-interface=pmi2 +cxx +cuda +legacylaunchers
- spec: '+cxx_exceptions'
when: '%gcc'
openssh:

8
env/rhel7/x86_64/users/stable/spack.yaml vendored
View File

@@ -2,15 +2,13 @@ spack:
concretizer:
unify: false
include:
- $spack/../spack-psi/env/rhel7/x86_64/sysconfigs/packages.yaml
- $spack/spack-psi/env/rhel7/x86_64/sysconfigs/packages.yaml
- $spack/spack-psi/env/rhel7/x86_64/sysconfigs/compilers.yaml
include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/stable
- /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/stable
- /afs/psi.ch/sys/spack/system/spack-psi/env/rhel7/x86_64/admin/stable
specs: []
upstreams:
stable:
install_tree: >-
$spack/opt/spack/stable
repos:
- $spack/../user/$user/spack-repo
view: false

11
env/rhel7/x86_64/users/unstable/spack.yaml vendored
View File

@@ -2,18 +2,15 @@ spack:
concretizer:
unify: false
include:
- $spack/../spack-psi/env/rhel7/x86_64/sysconfigs/packages.yaml
- $spack/spack-psi/env/rhel7/x86_64/sysconfigs/packages.yaml
- $spack/spack-psi/env/rhel7/x86_64/sysconfigs/compilers.yaml
include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/stable
- /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/stable
- /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/unstable
- /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/unstable
- /afs/psi.ch/sys/spack/system/spack-psi/env/rhel7/x86_64/admin/stable
- /afs/psi.ch/sys/spack/system/spack-psi/env/rhel7/x86_64/admin/unstable
specs: []
upstreams:
stable:
install_tree: $spack/opt/spack/stable
unstable:
install_tree: $spack/opt/spack/unstable
repos:
- $spack/../user/$user/spack-repo
view: false

1
env/rhel8/x86_64/admin/stable/spack.lock vendored
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File diff suppressed because one or more lines are too long

36
env/rhel8/x86_64/admin/stable/spack.yaml vendored
View File

@@ -1,36 +0,0 @@
spack:
concretizer:
unify: false
config:
install_tree:
root: $spack/opt/spack/stable
definitions:
- compilers:
- gcc@=12.3.0
- intel-oneapi-compilers@=2024.1.0
- gcc_4.8.5:
- fpart@1.6.0/lcygtky
- gcc_12.3.0_openmpi:
- opal@master/l4dkgyf
include:
- $spack/../spack-psi/env/rhel8/$target_family/sysconfigs/packages.yaml
include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/stable
mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing
modules:
default:
roots:
tcl: $spack/opt/spack/stable/modulefiles
specs:
- matrix:
- [$compilers]
- ['%gcc@4.8.5']
- matrix:
- [$gcc_4.8.5]
- ['%gcc@4.8.5']
- matrix:
- [$gcc_12.3.0_openmpi]
- [^openmpi%gcc]
- ['%gcc@12.3.0']
view: false

21
env/rhel8/x86_64/admin/testing/spack.yaml vendored
View File

@@ -1,21 +0,0 @@
---
spack:
concretizer:
unify: false
config:
install_tree:
root: $spack/opt/spack/testing
# Strongly adviced to avoid problems with buildcaches
padded_length: 256
include:
- $spack/../spack-psi/env/rhel8/$target_family/sysconfigs/packages.yaml
include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/testing
mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing
modules:
default:
roots:
tcl: $spack/opt/spack/testing/modulefiles
specs: []
view: false

1
env/rhel8/x86_64/admin/unstable/spack.lock vendored
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45
env/rhel8/x86_64/admin/unstable/spack.yaml vendored
View File

@@ -1,45 +0,0 @@
---
spack:
concretizer:
unify: false
config:
install_tree:
root: $spack/opt/spack/unstable
definitions:
- gcc_12.3.0:
- cellranger@8.0.1/6h63gx
- fastqc@0.12.1/dkkcfu5
- ffbidx@main/vyjua6z
- sratoolkit@3.1.1/2szh2jy
- star@2.7.11a/icumpki
- gcc_12.3.0_openmpi:
- cp2k@2024.1/2bayb45 # ~cuda
- cp2k@2024.1/exkrpix # +cuda
- quantum-espresso@7.3.1/yuxkoz2 # hdf5=parallel
- py-alphafold@2.3.2/rrfdppp # ~cuda
- py-alphafold@2.3.2/tqziprv # +cuda
- oneapi_2024.1.0_openmpi:
- gromacs@2024.1/pi5t2pp # ~cuda
include:
- $spack/../spack-psi/env/rhel8/$target_family/sysconfigs/packages.yaml
include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/unstable
mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing
modules:
default:
roots:
tcl: $spack/opt/spack/unstable/modulefiles
specs:
- matrix:
- [$gcc_12.3.0]
- ['%gcc@12.3.0']
- matrix:
- [$gcc_12.3.0_openmpi]
- [^openmpi%gcc]
- ['%gcc@12.3.0']
- matrix:
- [$oneapi_2024.1.0_openmpi]
- [^openmpi%oneapi]
- ['%oneapi@2024.1.0']
view: false

14
env/rhel8/x86_64/sysconfigs/compilers.yaml vendored
View File

@@ -1,14 +0,0 @@
compilers:
- compiler:
environment: {}
extra_rpaths: []
flags: {}
modules: []
operating_system: rhel8
paths:
cc: /usr/bin/gcc
cxx: /usr/bin/g++
f77: /usr/bin/gfortran
fc: /usr/bin/gfortran
spec: gcc@8.5.0
target: x86_64

224
env/rhel8/x86_64/sysconfigs/packages.yaml vendored
View File

@@ -1,224 +0,0 @@
---
packages:
all:
compiler: [gcc@8.5.0, oneapi, nvhpc]
prefer:
- spec: '^openmpi'
providers:
blas: [openblas, intel-oneapi-mkl, nvhpc]
lapack: [openblas, intel-oneapi-mkl, nvhpc]
mpi: [openmpi, mpich, intel-oneapi-mpi]
pkgconfig: [pkg-config]
require:
- spec: 'target=skylake_avx512'
when: "%nvhpc"
message: "nvhpc compilers cannot target generic x86_64 microarchitecture."
- spec: "os=rhel8"
target: [x86_64]
# Default GPU arch
variants:
- cuda_arch=60
autoconf:
require: '%gcc@8.5.0'
automake:
require: '%gcc@8.5.0'
berkeley-db:
require: '%gcc@8.5.0'
binutils:
require: '%gcc@8.5.0'
boost:
require: '%gcc'
bzip2:
require: '%gcc@8.5.0'
ca-certificates-mozilla:
require: '%gcc@8.5.0'
cairo:
require: '%gcc@8.5.0'
cmake:
require: '%gcc'
coreutils:
require: '%gcc@8.5.0'
cp2k:
require: 'build_system=makefile'
cpio:
require: '%gcc'
ctffind:
require: '%gcc'
# Makes sure the binary works on any sytem (incl. Gwendolen)
cuda:
require: '@12.2:'
curl:
require: '%gcc@8.5.0'
cvs:
require: '%gcc@8.5.0'
diffutils:
require: '%gcc@8.5.0'
doxygen:
require: '%gcc'
expat:
require: '%gcc@8.5.0'
file:
require: '%gcc@8.5.0'
findutils:
require: '%gcc@8.5.0'
flex:
require: '%gcc@8.5.0'
fltk:
require: '%gcc'
fontconfig:
require: '%gcc'
freetype:
require: '%gcc@8.5.0'
gams:
require: '%gcc@8.5.0'
gawk:
require: '%gcc@8.5.0'
gcc:
require: '%gcc@8.5.0'
gdbm:
require: '%gcc@8.5.0'
gettext:
buildable: false
externals:
- prefix: /usr
spec: gettext@0.19.8.1
ghostscript:
require: '%gcc@8.5.0'
git:
require: '%gcc@8.5.0'
glew:
require: '%gcc'
gmake:
require: '%gcc@8.5.0'
groff:
require: '%gcc@8.5.0'
harfbuzz:
require: '%gcc'
hcoll:
require: '%gcc@8.5.0'
icu4c:
require: '@67.1%gcc@12.3.0'
intel-oneapi-compilers:
require: '%gcc@8.5.0'
libbsd:
require: '%gcc@8.5.0'
libcroco:
require: '%gcc@8.5.0'
libepoxy:
require: '%gcc@8.5.0'
libevent:
require: '%gcc@8.5.0'
libfuse:
require: '%gcc@8.5.0'
libice:
require: '%gcc@8.5.0'
libiconv:
require: '%gcc@8.5.0'
libidn2:
require: '%gcc@8.5.0'
libjpeg-turbo:
require: '%gcc@8.5.0'
libmd:
require: '%gcc@8.5.0'
libpciaccess:
require: '%gcc@8.5.0'
libpthread:
require: '%gcc@8.5.0'
libpthread-stubs:
require: '%gcc@8.5.0'
libreadline:
require: '%gcc@8.5.0'
librsvg:
require: '%gcc'
libsigsegv:
require: '%gcc@8.5.0'
libtiff:
require: '%gcc'
libtool:
require: '%gcc@8.5.0'
libx11:
require: '%gcc@8.5.0'
libxcb:
require: '%gcc@8.5.0'
libxext:
require: '%gcc@8.5.0'
libxft:
require: '%gcc'
libxml2:
require: '%gcc@8.5.0'
libxpm:
require: '%gcc@8.5.0'
libxt:
require: '%gcc'
m4:
require: '%gcc@8.5.0'
ncurses:
require: '%gcc@8.5.0'
ninja:
require: '%gcc@8.5.0'
nlohmann-json:
require: '%gcc@8.5.0'
numactl:
require: '%gcc@8.5.0'
nvhpc:
require: '%gcc@8.5.0 install_type=network'
openblas:
require: '%gcc'
openmpi:
require:
- spec: schedulers=slurm fabrics=auto pmi-interface=pmi2 +cxx +cuda +legacylaunchers
- spec: '+cxx_exceptions'
when: '%gcc'
openssh:
require: '%gcc@8.5.0'
openssl:
require: '%gcc@8.5.0'
pcre2:
require: '%gcc@8.5.0'
perl:
require: '%gcc@8.5.0'
pkg-config:
require: '%gcc@8.5.0'
py-numpy:
require: '%gcc@12.3.0'
python:
require: '%gcc'
readline:
require: '%gcc@8.5.0'
rsync:
require: '%gcc@8.5.0'
ruby:
require: '%gcc@8.5.0'
sed:
require: '%gcc@8.5.0'
slurm:
buildable: false
externals:
- prefix: /usr
spec: slurm@24-05-2-1 +pmix +hwloc +hdf5 +mariadb +pam
sqlite:
require: '%gcc@8.5.0'
subversion:
require: '%gcc@8.5.0'
tar:
require: '%gcc@8.5.0'
texinfo:
require: '%gcc@8.5.0'
unuran:
require: '%gcc@8.5.0'
util-linux-uuid:
require: '%gcc@8.5.0'
util-macros:
require: '%gcc@8.5.0'
valgrind:
require: '%gcc@8.5.0'
xerces-c:
require: '%gcc@8.5.0'
xxhash:
require: '%gcc@8.5.0'
xz:
require: '%gcc@8.5.0'
zlib:
require: '%gcc@8.5.0'
zstd:
require: '%gcc@8.5.0'

16
env/rhel8/x86_64/users/stable/spack.yaml vendored
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@@ -1,16 +0,0 @@
spack:
concretizer:
unify: false
include:
- $spack/../spack-psi/env/rhel8/x86_64/sysconfigs/packages.yaml
include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/stable
- /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/stable
specs: []
upstreams:
stable:
install_tree: >-
$spack/opt/spack/stable
repos:
- $spack/../user/$user/spack-repo
view: false

19
env/rhel8/x86_64/users/unstable/spack.yaml vendored
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@@ -1,19 +0,0 @@
spack:
concretizer:
unify: false
include:
- $spack/../spack-psi/env/rhel8/x86_64/sysconfigs/packages.yaml
include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/stable
- /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/unstable
- /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/stable
- /afs/psi.ch/sys/spack/spack-psi/env/rhel7/x86_64/admin/unstable
specs: []
upstreams:
stable:
install_tree: $spack/opt/spack/stable
unstable:
install_tree: $spack/opt/spack/unstable
repos:
- $spack/../user/$user/spack-repo
view: false

40
env/sles15/aarch64/admin/stable/spack.yaml vendored
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@@ -1,40 +0,0 @@
---
spack:
concretizer:
unify: false
config:
install_tree:
root: $spack/opt/spack/stable
definitions:
- compilers:
- gcc@13.2.0
- gcc@7.5.0
- gcc@=12.3
- nvhpc@24.3
- cce@17.0.0
include:
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing
modules:
default:
roots:
lmod: $spack/opt/spack/stable/modulefiles
lmod:
cray-mpich:
environment:
set:
SLURM_MPI_TYPE: cray_shasta
openmpi:
environment:
set:
SLURM_MPI_TYPE: pmix
openmpi@main:
environment:
set:
SLURM_MPI_TYPE: pmix
FI_HMEM_CUDA_USE_DMABUF: '1'
core_compilers:
- gcc@=7.5.0
specs: []
view: false

45
env/sles15/aarch64/admin/testing/spack.yaml vendored
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@@ -1,45 +0,0 @@
spack:
concretizer:
unify: false
#E.G: to be uncommented if using nvhpc
# targets:
# granularity: microarchitectures
reuse:
from:
- type: local
- type: external
- type: buildcache
splice:
explicit:
- target: libfabric@1.15.2.0
replacement: libfabric/auxmn
transitive: false
config:
install_tree:
root: $spack/opt/spack/testing
# Strongly adviced to avoid problems with buildcaches
padded_length: 256
include:
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing
modules:
default:
roots:
lmod: $spack/opt/spack/testing/modulefiles
lmod:
cray-mpich:
environment:
set:
SLURM_MPI_TYPE: cray_shasta
openmpi:
environment:
set:
SLURM_MPI_TYPE: pmix
openmpi@main:
environment:
set:
SLURM_MPI_TYPE: pmix
FI_HMEM_CUDA_USE_DMABUF: '1'
specs: []
view: false

1
env/sles15/aarch64/admin/unstable/spack.lock vendored
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60
env/sles15/aarch64/admin/unstable/spack.yaml vendored
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@@ -1,60 +0,0 @@
spack:
concretizer:
targets:
granularity: microarchitectures
unify: false
splice:
explicit:
- target: libfabric@1.15.2.0
replacement: libfabric/auxmn
transitive: false
config:
install_tree:
root: $spack/opt/spack/unstable
include:
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing
modules:
default:
roots:
lmod: $spack/opt/spack/unstable/modulefiles
lmod:
cray-mpich:
environment:
set:
SLURM_MPI_TYPE: cray_shasta
openmpi@main:
environment:
set:
SLURM_MPI_TYPE: pmix
FI_HMEM_CUDA_USE_DMABUF: '1'
core_compilers:
- gcc@=7.5.0
specs:
- aws-ofi-nccl@1.13.0/nz3b3yk
- cp2k@2024.3/m3eow6e #+cuda
- cp2k@2025.2/vvakhqs #+cuda
- cp2k@2025.2/xk4qlpr #+cuda +sirius
- dssp@2.3.0/xfc2pth
- ffbidx@main/3xig2i
- gromacs@2024.1/x33hfjx
- gromacs@2025.2/cjnqxp7
- lammps@20250722/3tfvwfv # +cuda +kokkos
- opal-x@fixSolverUnits/ttg7vdz
- opal-x@master/v6v2ehx
- osu-micro-benchmarks@7.5/6ycu464
- osu-micro-benchmarks@7.5/a2kzi4a # OSS libfabric@1.22.0
- osu-micro-benchmarks@7.5/bfdstf3 # OSS libfabric@main openmpi@5.0.7
- osu-micro-benchmarks@7.5/c25hiuy # System libfabric@1.22.0
- osu-micro-benchmarks@7.5/mit3iil
- py-torchaudio@2.5.1/trrglyu
- py-torchvision@0.20.1/ysfcgu5
- q-e-sirius@1.0.1/3dwijp
- quantum-espresso@7.3.1/d5wpqzw
- quantum-espresso@7.4.1/gxvju5o
- quantum-espresso@7.4/oed4w6w #+cuda +mpigpu hdf5=parallel
- relion@4.0.1/rudfcxt
- relion@5.0.0/oyf4n7i
- relion@5.0.0/wk4d62r
view: false

0
env/sles15/aarch64/sysconfigs/compilers.yaml vendored
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310
env/sles15/aarch64/sysconfigs/packages.yaml vendored
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@@ -1,310 +0,0 @@
packages:
all:
prefer:
- spec: '^openmpi'
when: '^mpi'
- spec: '^openblas'
when: '%gcc ^blas'
- spec: '^netlib-scalapack'
when: '+scalapack'
providers:
blas: [openblas, nvhpc, nvpl-blas]
lapack: [openblas, nvhpc, nvpl-lapack]
mpi: [openmpi, cray-mpich]
pkgconfig: [pkg-config]
scalapack: [netlib-scalapack]
require:
- spec: "os=sles15"
- spec: "target=aarch64"
when: "%gcc"
- spec: "target=neoverse_v2"
when: "%nvhpc"
# Grace Hopper arch
variants:
- cuda_arch=90
berkeley-db:
require: '%gcc@7.5.0'
boost:
require: '%gcc'
cassini-headers:
require: '@12.0.1'
ca-certificates-mozilla:
require: '%gcc@7.5.0'
cce:
externals:
- modules:
- libfabric/1.22.0
- PrgEnv-cray/8.5.0
- cce/17.0.0
spec: cce@=17.0.0
extra_attributes:
compilers:
c: cc
cxx: CC
fortran: ftn
operating_system: sles15
target: aarch64
cmake:
require: '%gcc@7.5.0'
coreutils:
require: '%gcc@7.5.0'
cray-mpich:
buildable: false
externals:
- modules:
- PrgEnv-cce
- cray-mpich
prefix: /opt/cray/pe/mpich/8.1.28/ofi/cray/17.0
spec: cray-mpich@8.1.28%cce@17.0.0
- modules:
- PrgEnv-gnu
- cray-mpich
prefix: /opt/cray/pe/mpich/8.1.28/ofi/gnu/12.3
spec: cray-mpich@8.1.28%gcc@12.3
cuda:
prefer:
- spec: '@12.6.0'
require: '@12.2.0:'
curl:
require: '%gcc@7.5.0'
cxi-driver:
require: '@12.0.1'
egl:
buildable: False
externals:
- spec: egl@1.5.0
prefix: /usr/
expat:
require: '%gcc@7.5.0'
findutils:
require: '%gcc@7.5.0'
flex:
require: '%gcc@7.5.0'
fltk:
require: '%gcc@7.5.0'
fontconfig:
require: '%gcc@7.5.0'
gawk:
require: '%gcc@7.5.0'
gcc:
externals:
- prefix: /usr
spec: gcc@7.5.0 languages='c,c++,fortran'
extra_attributes:
compilers:
c: /usr/bin/gcc
cxx: /usr/bin/g++
fortran: /usr/bin/gfortran
operating_system: sles15
target: aarch64
- prefix: /usr
spec: gcc@=12.3 languages='c,c++,fortran'
extra_attributes:
compilers:
c: /usr/bin/gcc-12
cxx: /usr/bin/g++-12
fortran: /usr/bin/gfortran-12
operating_system: sles15
target: aarch64
- spec: gcc@=13.2.0 languages='c,c++,fortran'
prefix: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-sles15-aarch64/gcc-7.5.0/gcc-13.2.0-a3pki4ocu2ipqupkaf6ghg6hry4pkxg3
extra_attributes:
compilers:
c: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-sles15-aarch64/gcc-7.5.0/gcc-13.2.0-a3pki4ocu2ipqupkaf6ghg6hry4pkxg3/bin/gcc
cxx: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-sles15-aarch64/gcc-7.5.0/gcc-13.2.0-a3pki4ocu2ipqupkaf6ghg6hry4pkxg3/bin/g++
fortran: /afs/psi.ch/sys/spack/system/opt/spack/stable/linux-sles15-aarch64/gcc-7.5.0/gcc-13.2.0-a3pki4ocu2ipqupkaf6ghg6hry4pkxg3/bin/gfortran
- spec: gcc@=14.2.0 languages='c,c++,fortran'
prefix: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-aarch64/gcc-7.5.0/gcc-14.2.0-tln2ck4lolcipi2fj2klu5dei3oac4sv
extra_attributes:
compilers:
c: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-aarch64/gcc-7.5.0/gcc-14.2.0-tln2ck4lolcipi2fj2klu5dei3oac4sv/bin/gcc
cxx: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-aarch64/gcc-7.5.0/gcc-14.2.0-tln2ck4lolcipi2fj2klu5dei3oac4sv/bin/g++
fortran: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-aarch64/gcc-7.5.0/gcc-14.2.0-tln2ck4lolcipi2fj2klu5dei3oac4sv/bin/gfortran
- spec: gcc@13.3.1 languages:='c,c++,fortran'
prefix: /usr
extra_attributes:
compilers:
c: /usr/bin/gcc-13
cxx: /usr/bin/g++-13
fortran: /usr/bin/gfortran-13
- spec: gcc@14.3.0 languages:='c,c++,fortran'
prefix: /usr
extra_attributes:
compilers:
c: /usr/bin/gcc-14
cxx: /usr/bin/g++-14
fortran: /usr/bin/gfortran-14
gdbm:
require: '%gcc@7.5.0'
gettext:
require: '%gcc@7.5.0'
git:
require: '%gcc@7.5.0'
gmake:
require: '%gcc@7.5.0'
groff:
require: '%gcc@7.5.0'
libbsd:
require: '%gcc@7.5.0'
libcxi:
require: '@12.0.1+cuda'
libevent:
require: '%gcc@7.5.0'
# Crayism
libfabric:
buildable: true
require: '@2.3.1+uring+cuda fabrics=lnx,cxi,rxm,shm,sockets,tcp,udp,xpmem'
externals:
- modules:
- libfabric/1.22.0
prefix: /opt/cray/libfabric/1.22.0
spec: libfabric@1.22.0
libfuse:
buildable: false
externals:
- prefix: /usr
spec: libfuse@2.9.7
libiconv:
require: '%gcc@7.5.0'
libidn2:
require: '%gcc@7.5.0'
libmd:
require: '%gcc@7.5.0'
libnl:
require: '%gcc@7.5.0'
libpciaccess:
require: '%gcc@7.5.0'
libsigsegv:
require: '%gcc@7.5.0'
librsvg:
buildable: false
externals:
- prefix: /usr
spec: librsvg@2.48.0
libtool:
require: '%gcc@7.5.0'
libunistring:
require: '%gcc@7.5.0'
liburing:
require: '%gcc@7.5.0'
libuv:
require: '%gcc@7.5.0'
libxcrypt:
require: '%gcc@7.5.0'
libxml2:
require: '%gcc@7.5.0'
llvm:
require: '%gcc@7.5.0'
m4:
require: '%gcc@7.5.0'
munge:
buildable: false
externals:
- prefix: /usr
spec: munge@0.5.15
ncurses:
require: '%gcc@7.5.0'
ninja:
require: '%gcc@7.5.0'
numactl:
require: '%gcc@7.5.0'
nvhpc:
externals:
- prefix: /opt/nvidia/hpc_sdk
spec: nvhpc@24.3
extra_attributes:
compilers:
c: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/compilers/bin/nvc
cxx: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/compilers/bin/nvc++
fortran: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/compilers/bin/nvfortran
modules: nvhpc-nompi/24.3
extra_rpaths:
- /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/math_libs/lib64/stubs
- spec: nvhpc@=24.11
prefix: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-aarch64/gcc-13.2.0/nvhpc-24.11-6wi4jhxcgbkzgrw6fgrutvten74l5ovl
extra_attributes:
compilers:
c: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-aarch64/gcc-13.2.0/nvhpc-24.11-6wi4jhxcgbkzgrw6fgrutvten74l5ovl/Linux_aarch64/24.11/compilers/bin/nvc
cxx: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-aarch64/gcc-13.2.0/nvhpc-24.11-6wi4jhxcgbkzgrw6fgrutvten74l5ovl/Linux_aarch64/24.11/compilers/bin/nvc++
fortran: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-aarch64/gcc-13.2.0/nvhpc-24.11-6wi4jhxcgbkzgrw6fgrutvten74l5ovl/Linux_aarch64/24.11/compilers/bin/nvfortran
modules: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-aarch64/gcc-13.2.0/nvhpc-24.11-6wi4jhxcgbkzgrw6fgrutvten74l5ovl/modulefiles/nvhpc-nompi/24.11
extra_rpaths:
- /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-aarch64/gcc-13.2.0/nvhpc-24.11-6wi4jhxcgbkzgrw6fgrutvten74l5ovl/Linux_aarch64/24.11/math_libs/lib64/stubs
opal:
require:
- spec: '%gcc'
opengl:
require: '%gcc@7.5.0'
openldap:
buildable: false
externals:
- prefix: /usr
spec: openldap@2.4.46
openmpi:
require:
- spec: "schedulers=slurm fabrics=ofi,xpmem +cuda +internal-pmix"
when: "@5.0.0:"
- spec: "schedulers=slurm fabrics=ofi,xpmem +cxx +cuda +legacylaunchers"
when: "@:5.0.0"
openssh:
require: '%gcc@7.5.0'
openssl:
require: '%gcc@7.5.0'
perl:
buildable: false
externals:
- prefix: /usr
spec: perl@5.26.1
pkg-config:
require: '%gcc@7.5.0'
pkgconf:
require: '%gcc@7.5.0'
pmix:
require: '+munge'
python:
require: '%gcc@7.5.0'
quantum-espresso:
require:
- spec: "^nvpl-blas ^nvpl-lapack"
when: "%nvhpc"
conflict:
- spec: '^acfl'
when: '%nvhpc'
rdma-core:
require: '%gcc@7.5.0'
readline:
require: '%gcc@7.5.0'
slurm:
buildable: false
externals:
- prefix: /usr
spec: slurm@24.05.3+cgroup+gtk+hwloc+mariadb+nvml+pam+pmix+restd %gcc@7.5.0
sqlite:
require: '%gcc@7.5.0'
tar:
require: '%gcc@7.5.0'
texinfo:
require: '%gcc@7.5.0'
unuran:
require: '%gcc@7.5.0'
util-linux-uuid:
require: '%gcc@7.5.0'
util-macros:
require: '%gcc@7.5.0'
xpmem:
buildable: false
externals:
- spec: xpmem@2.9.6-1.1
prefix: /usr
modules:
- xpmem/2.9.6-1.1_20240511212657__g087dc11fc19d
xxhash:
require: '%gcc@7.5.0'
xz:
externals:
- prefix: /usr
spec: xz@5.2.3
zlib:
require: '%gcc@7.5.0'
zstd:
require: '%gcc@7.5.0'

14
env/sles15/aarch64/users/stable/spack.yaml vendored
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@@ -1,14 +0,0 @@
spack:
concretizer:
unify: false
include:
- $spack/../spack-psi/env/sles15/aarch64/sysconfigs/packages.yaml
include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/stable
specs: []
upstreams:
stable:
install_tree: $spack/opt/spack/stable
repos:
- $spack/../user/$user/spack-repo
view: false

17
env/sles15/aarch64/users/unstable/spack.yaml vendored
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@@ -1,17 +0,0 @@
spack:
concretizer:
unify: false
include:
- $spack/../spack-psi/env/sles15/aarch64/sysconfigs/packages.yaml
include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/stable
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/unstable
specs: []
upstreams:
stable:
install_tree: $spack/opt/spack/stable
unstable:
install_tree: $spack/opt/spack/unstable
repos:
- $spack/../user/$user/spack-repo
view: false

2
env/sles15/x86_64/admin/stable/spack.lock vendored
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32
env/sles15/x86_64/admin/stable/spack.yaml vendored
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@@ -5,28 +5,26 @@ spack:
config:
install_tree:
root: $spack/opt/spack/stable
definitions:
- gcc_7.5.0:
- fpart@1.6.0/di4akxx
- gcc_12.3_mpich:
- relion@4.0.1/ve5sish #+cuda
include:
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/stable
- $spack/spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
- $spack/spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing
modules:
default:
roots:
lmod: $spack/opt/spack/stable/modulefiles
lmod:
cray-mpich:
environment:
set:
SLURM_MPI_TYPE: 'cray_shasta'
LD_LIBRARY_PATH: '/opt/cray/libfabric/1.22.0/lib64'
openmpi:
environment:
set:
SLURM_MPI_TYPE: 'pmix'
tcl: $spack/opt/spack/stable/modulefiles
specs:
- fpart@1.6.0/di4akxx
- opal-x@fixSolverUnits/q4ulqv3 #+cuda cuda_arch=80
- relion@4.0.1/ve5sish #+cuda
- matrix:
- [$gcc_7.5.0]
- ['%gcc@7.5.0']
- matrix:
- [$gcc_12.3_mpich]
- ['%gcc@12.3']
- [^cray-mpich]
view: false

25
env/sles15/x86_64/admin/testing/spack.yaml vendored
View File

@@ -1,38 +1,19 @@
spack:
concretizer:
unify: false
reuse:
from:
- type: local
- type: external
- type: buildcache
#E.G: to be uncommented if using nvhpc
#targets:
# granularity: microarchitectures
config:
install_tree:
root: $spack/opt/spack/testing
# Strongly adviced to avoid problems with buildcaches
padded_length: 256
include:
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/testing
- $spack/spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
- $spack/spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing
modules:
default:
roots:
lmod: $spack/opt/spack/testing/modulefiles
lmod:
cray-mpich:
environment:
set:
SLURM_MPI_TYPE: cray_shasta
LD_LIBRARY_PATH: /opt/cray/libfabric/1.22.0/lib64
openmpi:
environment:
set:
SLURM_MPI_TYPE: pmix
tcl: $spack/opt/spack/testing/modulefiles
specs: []
view: false

2
env/sles15/x86_64/admin/unstable/spack.lock vendored
View File

File diff suppressed because one or more lines are too long

104
env/sles15/x86_64/admin/unstable/spack.yaml vendored
View File

@@ -4,76 +4,50 @@ spack:
config:
install_tree:
root: $spack/opt/spack/unstable
definitions:
- gcc_7.5.0:
- visit@3.3.3/fo37wwb
- gcc_12.3:
- fastqc@0.12.1/eyuqqvf
- ffbidx@main/lfacuhw
- star@2.7.11a/gdgr2ea
- sratoolkit@3.1.1/7oqp6a3
- gcc_12.3_mpich:
- cp2k@2024.1/2jesise #~cuda
- cp2k@2024.1/zqm5fme #+cuda
- quantum-espresso@7.3.1/n6mulig #~cuda
- opal@2024.1.0/mhg3mdx
- py-alphafold@2.3.2/xkw7tfm #+cuda
- gcc_12.3_openmpi:
- gromacs@2024.1/3n7qspb #+cuda
- nvhpc_23.9_openmpi:
- quantum-espresso@7.3.1/le35al7 #+cuda
include:
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/unstable
- $spack/spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
- $spack/spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
mirrors:
local_psi: file:///afs/psi.ch/software/spack/testing
modules:
default:
roots:
lmod: $spack/opt/spack/unstable/modulefiles
lmod:
cray-mpich:
environment:
set:
SLURM_MPI_TYPE: cray_shasta
LD_LIBRARY_PATH: /opt/cray/libfabric/1.22.0/lib64
openmpi:
environment:
set:
SLURM_MPI_TYPE: pmix
tcl: $spack/opt/spack/unstable/modulefiles
specs:
- arpack-ng@3.9.1/aapiazg
- boost@1.82.0/cawp3cu
- castep@25.12/chorual
- cp2k@2024.1/2jesise #~cuda
- cp2k@2024.1/zqm5fme #+cuda
- cp2k@2025.2/yb6gcql #~cuda
- cp2k@2025.2/hkub3ev #+cuda +sirius A100
- dmtcp@3.0.0/e76t6c5
- fastqc@0.12.1/eyuqqvf
- ffbidx@main/lfacuhw
- fpart@1.6.0/di4akxx
- gams@49.1/vztjqs4
- geant4@11.2.1/nkib2pg
- geant4@11.3.2/aumxzp6
- ghostscript@10.04.0/27dgytn
- ghostscript@10.04.0/sqkkzjs
- gromacs@2024.1/3n7qspb #+cuda
- gromacs@2025.2/vbj4i76
- gromacs@2025.2/whcqszb
- gromacs@2025.3/6ken64l
- gromacs@2025.3/ohljtmq #+cuda
- hdf5@1.14.3/wqcdnm7 #+mpi ^openmpi@5.0.3%gcc@12.3
- hdf5@1.14.3/yrxkczx
- intel-oneapi-compilers-classic@2021.6.0 # for rizzi_n, don't remove
- libgd@2.3.3/jdywifq
- lammps@20250722/37gso73 #~cuda
- lammps@20250722/xcaf2uy #+cuda
- nvhpc@25.3/wcwfa56
- opal-x@fixSolverUnits/q4ulqv3 #+cuda cuda_arch=80
- opal-x@master/cbgsfxb #+cuda cuda_arch=80
- opal@2024.1.0/mhg3mdx
- osu-micro-benchmarks@7.5/exsxjam
- osu-micro-benchmarks@7.5/miy6mrp
- osu-micro-benchmarks@7.5/tlphstf
- py-alphafold@2.3.2/xkw7tfm #+cuda
- py-pymol@3.1.0/5qcfphh
- q-e-sirius@1.0.1/dtn4jr4 #~cuda
- q-e-sirius@1.0.1/7snvzfr #+cuda
- quantum-espresso@7.3.1/n6mulig #~cuda
- quantum-espresso@7.4.0/m7bevi7
- quantum-espresso@7.4.1/nxswsd7 #+cuda +mpi +mpigpu
- quantum-espresso@7.4.1/qasxcxt
- relion@4.0.1/ve5sish
- root@6.34.06/2wo4ykf
- scorep@9.3/me7y4yx #+cuda +openmp +shmem +papi
- sratoolkit@3.1.1/7oqp6a3
- star@2.7.11a/gdgr2ea
- sundials@7.0.0/xxysszi #+cuda+mpi+openmp cuda_arch=80
- valgrind@3.24.0/eicvdsq
- valgrind@3.24.0/eicvdsq
- visit@3.4.1/h3a6tat
- matrix:
- [$gcc_7.5.0]
- ['%gcc@7.5.0']
- matrix:
- [$gcc_12.3]
- ['%gcc@12.3']
- matrix:
- [$gcc_12.3_mpich]
- ['%gcc@12.3']
- [^cray-mpich]
- matrix:
- [$gcc_12.3_openmpi]
- ['%gcc@12.3']
- [^openmpi]
- matrix:
- [$nvhpc_23.9_openmpi]
- ['%nvhpc@23.9']
- [^openmpi]
view: false

64
env/sles15/x86_64/sysconfigs/compilers.yaml vendored Normal file
View File

@@ -0,0 +1,64 @@
compilers:
- compiler:
spec: cce@=17.0.0
paths:
cc: cc
cxx: CC
f77: ftn
fc: ftn
flags: {}
operating_system: sles15
target: x86_64
modules:
- libfabric/1.15.2.0
- PrgEnv-cray/8.5.0
- cce/17.0.0
environment: {}
extra_rpaths: []
- compiler:
spec: gcc@=12.3
paths:
cc: /usr/bin/gcc-12
cxx: /usr/bin/g++-12
f77: /usr/bin/gfortran-12
fc: /usr/bin/gfortran-12
flags: {}
operating_system: sles15
target: x86_64
modules:
- libfabric/1.15.2.0
- PrgEnv-gnu/8.5.0
- gcc-native/12.3
environment: {}
extra_rpaths: []
- compiler:
spec: gcc@=7.5.0
paths:
cc: /usr/bin/gcc
cxx: /usr/bin/g++
f77: /usr/bin/gfortran
fc: /usr/bin/gfortran
flags: {}
operating_system: sles15
target: x86_64
modules:
- libfabric/1.15.2.0
environment: {}
extra_rpaths: []
- compiler:
spec: nvhpc@=23.9
paths:
cc: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/compilers/bin/nvc
cxx: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/compilers/bin/nvc++
f77: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/compilers/bin/nvfortran
fc: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/compilers/bin/nvfortran
flags: {}
operating_system: sles15
target: x86_64
modules:
- nvhpc-nompi/23.9
- libfabric/1.15.2.0
environment:
prepend_path:
LD_LIBRARY_PATH: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/math_libs/lib64/stubs
extra_rpaths: []

262
env/sles15/x86_64/sysconfigs/packages.yaml vendored
View File

@@ -1,75 +1,81 @@
packages:
all:
prefer:
- spec: '^openmpi'
when: '^mpi'
compiler: [gcc@12.3, cce, nvhpc]
providers:
blas: [openblas, nvpl-blas]
lapack: [openblas, nvpl-lapack]
mpi: [openmpi, cray-mpich]
blas: [cray-libsci, openblas, nvhpc]
lapack: [cray-libsci, openblas, nvhpc]
mpi: [cray-mpich, openmpi]
pkgconfig: [pkg-config]
scalapack: [netlib-scalapack]
variants:
- cuda_arch=80
scalapack: [cray-libsci]
require:
- spec: "os=sles15"
- spec: "target=x86_64"
when: "%gcc"
# autoconf:
# require: '^gcc'
automake:
require: '%gcc@7.5.0'
- spec: "target=zen3"
when: "%nvhpc"
# Grace Hopper arch
variants:
- cuda_arch=80
berkeley-db:
require: '%gcc@7.5.0'
boost:
require: '%gcc'
require: '%gcc@7.5.0'
ca-certificates-mozilla:
require: '%gcc@7.5.0'
cce:
externals:
- modules:
- libfabric/1.22.0
- PrgEnv-cray/8.5.0
- cce/17.0.0
spec: cce@=17.0.0
extra_attributes:
compilers:
c: cc
cxx: CC
fortran: ftn
operating_system: sles15
target: x86_64
cairo:
require: '%gcc@7.5.0'
cassini-headers:
require: '@12.0.1'
cmake:
require: '%gcc'
require: '%gcc@7.5.0'
coreutils:
require: '%gcc@7.5.0'
cray-libsci:
buildable: false
externals:
- modules:
- cray-libsci
prefix: /opt/cray/pe/libsci/23.12.5/cray/17.0/x86_64
spec: cray-libsci@23.12.5%cce@17.0.0 +mpi +openmp
- modules:
- cray-libsci
prefix: /opt/cray/pe/libsci/23.12.5/GNU/12.3/x86_64/
spec: cray-libsci@23.12.5%gcc@12.3 +mpi +openmp
cray-mpich:
buildable: false
externals:
- modules:
- cray-mpich
- libfabric/1.22.0
prefix: /opt/cray/pe/mpich/8.1.28/ofi/cray/17.0
spec: cray-mpich@8.1.28%cce@17.0.0
- modules:
- cray-mpich
- libfabric/1.22.0
prefix: /opt/cray/pe/mpich/8.1.28/ofi/gnu/12.3
spec: cray-mpich@8.1.28%gcc@12.3
cray-pmi:
buildable: false
externals:
- modules:
- cray-pmi
prefix: /opt/cray/pe/pmi/6.1.13
spec: cray-pmi@6.1.13%gcc
cuda:
prefer:
- spec: '@12.6.0'
#require: '@12.2.0:'
- spec: '@12.2.0'
require: '@12.2.0:'
externals:
- modules:
- nvhpc-nompi/23.9
prefix: /opt/nvidia/hpc_sdk/Linux_x86_64/23.9/cuda
spec: cuda@12.2.0%nvhpc@23.9
curl:
require: '%gcc@7.5.0'
cxi-driver:
require: '@12.0.1'
expat:
require: '%gcc@7.5.0'
fftw:
externals:
- modules:
- cray-fftw/3.3.10.6
prefix: /opt/cray/pe/fftw/3.3.10.6/x86_64
spec: fftw@3.3.10.6+mpi+openmp~pfft_patches precision=double,float%gcc@12.3
findutils:
require: '%gcc@7.5.0'
flex:
@@ -81,42 +87,7 @@ packages:
gawk:
require: '%gcc@7.5.0'
gcc:
externals:
- spec: gcc@7.5.0 languages='c,c++,fortran'
prefix: /usr
extra_attributes:
compilers:
c: /usr/bin/gcc
cxx: /usr/bin/g++
fortran: /usr/bin/gfortran
- spec: gcc@12.3 languages='c,c++,fortran'
prefix: /usr
extra_attributes:
compilers:
c: /usr/bin/gcc-12
cxx: /usr/bin/g++-12
fortran: /usr/bin/gfortran-12
- spec: gcc@=14.2.0 languages='c,c++,fortran'
prefix: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-x86_64/gcc-7.5.0/gcc-14.2.0-jzgck7w35mj62amibctygaltet3udp7k
extra_attributes:
compilers:
c: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-x86_64/gcc-7.5.0/gcc-14.2.0-jzgck7w35mj62amibctygaltet3udp7k/bin/gcc
cxx: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-x86_64/gcc-7.5.0/gcc-14.2.0-jzgck7w35mj62amibctygaltet3udp7k/bin/g++
fortran: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-sles15-x86_64/gcc-7.5.0/gcc-14.2.0-jzgck7w35mj62amibctygaltet3udp7k/bin/gfortran
- spec: gcc@13.3.1 languages:='c,c++,fortran'
prefix: /usr
extra_attributes:
compilers:
c: /usr/bin/gcc-13
cxx: /usr/bin/g++-13
fortran: /usr/bin/gfortran-13
- spec: gcc@14.3.0 languages:='c,c++,fortran'
prefix: /usr
extra_attributes:
compilers:
c: /usr/bin/gcc-14
cxx: /usr/bin/g++-14
fortran: /usr/bin/gfortran-14
require: '%gcc@7.5.0'
gdbm:
require: '%gcc@7.5.0'
gettext:
@@ -131,68 +102,50 @@ packages:
require: '%gcc@7.5.0'
gtkplus:
require: 'default_library=shared,static'
intel-oneapi-compilers:
hdf5:
prefer:
- spec: '~mpi'
externals:
- spec: intel-oneapi-compilers@2022.1.0
prefix: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-x86_64/intel-oneapi-compilers-2022.1.0-b2f5stwvjqhe6hknspnzt4a62iz54bzp
extra_attributes:
compilers:
c: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-x86_64/intel-oneapi-compilers-2022.1.0-b2f5stwvjqhe6hknspnzt4a62iz54bzp/compiler/2022.1.0/linux/bin/icx
cxx: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-x86_64/intel-oneapi-compilers-2022.1.0-b2f5stwvjqhe6hknspnzt4a62iz54bzp/compiler/2022.1.0/linux/bin/icpx
fortran: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-x86_64/intel-oneapi-compilers-2022.1.0-b2f5stwvjqhe6hknspnzt4a62iz54bzp/compiler/2022.1.0/linux/bin/ifx
intel-oneapi-compilers-classic:
externals:
- spec: intel-oneapi-compilers-classic@2021.6.0
prefix: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-x86_64/intel-oneapi-compilers-2022.1.0-b2f5stwvjqhe6hknspnzt4a62iz54bzp/compiler/2022.1.0/linux
extra_attributes:
compilers:
c: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-x86_64/intel-oneapi-compilers-2022.1.0-b2f5stwvjqhe6hknspnzt4a62iz54bzp/compiler/2022.1.0/linux/bin/intel64/icc
cxx: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-x86_64/intel-oneapi-compilers-2022.1.0-b2f5stwvjqhe6hknspnzt4a62iz54bzp/compiler/2022.1.0/linux/bin/intel64/icpc
fortran: /afs/psi.ch/sys/spack/develop/opt/spack/unstable/linux-x86_64/intel-oneapi-compilers-2022.1.0-b2f5stwvjqhe6hknspnzt4a62iz54bzp/compiler/2022.1.0/linux/bin/intel64/ifort
- modules:
- cray-hdf5/1.12.2.9
prefix: /opt/cray/pe/hdf5/1.12.2.9/crayclang/17.0
spec: hdf5@1.12.2+cxx+fortran+hl~mpi+shared~szip~threadsafe%cce@17.0.0
- modules:
- cray-parallel-hdf5/1.12.2.9
prefix: /opt/cray/pe/hdf5-parallel/1.12.2.9/crayclang/17.0
spec: hdf5@1.12.2+cxx+fortran+hl+mpi+shared~szip~threadsafe%cce@17.0.0
- modules:
- cray-hdf5/1.12.2.9
prefix: /opt/cray/pe/hdf5/1.12.2.9/gnu/12.3
spec: hdf5@1.12.2+cxx+fortran+hl~mpi+shared~szip~threadsafe%gcc@12.3
- modules:
- cray-parallel-hdf5/1.12.2.9
prefix: /opt/cray/pe/hdf5-parallel/1.12.2.9/gnu/12.3
spec: hdf5@1.12.2+cxx+fortran+hl+mpi+shared~szip~threadsafe%gcc@12.3
libbsd:
require: '%gcc@7.5.0'
libcxi:
require: '@12.0.1+cuda'
libevent:
require: '%gcc@7.5.0'
# Crayism
libfabric:
buildable: true
require: '@2.3.1+uring+cuda fabrics=lnx,cxi,rxm,shm,sockets,tcp,udp,xpmem'
externals:
- modules:
- libfabric/1.22.0
prefix: /opt/cray/libfabric/1.22.0
spec: libfabric@1.22.0
libfuse:
buildable: false
externals:
- prefix: /usr
spec: libfuse@3.10.5
- prefix: /usr
spec: libfuse@2.9.7
- modules:
- libfabric/1.15.2.0
prefix: /opt/cray/libfabric/1.15.2.0
spec: libfabric@1.15.2.0
libiconv:
require: '%gcc@7.5.0'
libidn2:
require: '^gcc'
require: '%gcc@7.5.0'
libmd:
require: '%gcc@7.5.0'
libnl:
require: '^gcc'
libpciaccess:
require: '%gcc@7.5.0'
libsigsegv:
require: '%gcc@7.5.0'
libtool:
require: '%gcc@7.5.0'
liburing:
require: '^gcc'
libunistring:
require: '^gcc'
libuv:
require: '^gcc'
libxcrypt:
require: '^gcc'
libxml2:
require: '%gcc@7.5.0'
llvm:
@@ -206,18 +159,49 @@ packages:
spec: munge@0.5.15
ncurses:
require: '%gcc@7.5.0'
netcdf-c:
externals:
- modules:
- cray-netcdf/4.9.0.9
prefix: /opt/cray/pe/netcdf/4.9.0.9/crayclang/17.0
spec: netcdf-c@4.9.0.9~dap~hdf4~jna~mpi~parallel-netcdf+shared%cce@17.0.0
- modules:
- cray-netcdf-hdf5parallel/4.9.0.9
prefix: /opt/cray/pe/netcdf-hdf5parallel/4.9.0.9/crayclang/17.0
spec: netcdf-c@4.9.0.9~dap~hdf4~jna+mpi~parallel-netcdf+shared%cce@17.0.0
- modules:
- cray-netcdf/4.9.0.9
prefix: /opt/cray/pe/netcdf/4.9.0.9/gnu/12.3
spec: netcdf-c@4.9.0.9~dap~hdf4~jna~mpi~parallel-netcdf+shared%gcc@12.3
- modules:
- cray-netcdf-hdf5parallel/4.9.0.9
prefix: /opt/cray/pe/netcdf-hdf5parallel/4.9.0.9/gnu/12.3
spec: netcdf-c@4.9.0.9~dap~hdf4~jna+mpi~parallel-netcdf+shared%gcc@12.3
netcdf-fortran:
externals:
- modules:
- cray-netcdf/4.9.0.9
prefix: /opt/cray/pe/netcdf/4.9.0.9/crayclang/17.0
spec: netcdf-fortran@4.9.0.9~doc+shared%cce@17.0.0
- modules:
- cray-netcdf/4.9.0.9
prefix: /opt/cray/pe/netcdf/4.9.0.9/gnu/12.3
spec: netcdf-fortran@4.9.0.9~doc+shared%gcc@12.3
ninja:
require: '%gcc@7.5.0'
numactl:
require: '%gcc@7.5.0'
nvhpc:
externals:
- modules:
- nvhpc-nompi/23.9
spec: nvhpc@23.9
opal:
require:
- spec: '^gcc'
# - message: Opal 2022.1.0 only builds with gcc@10.4.0
# spec: '^gcc@10.4.0 ^openmpi'
# when: '@2022.1.0'
openblas:
require: '^gcc'
- spec: '%gcc'
- message: Opal 2022.1.0 only builds with gcc@10.4.0
spec: '%gcc@10.4.0 ^openmpi'
when: '@2022.1.0'
opengl:
require: '%gcc@7.5.0'
openldap:
@@ -226,17 +210,25 @@ packages:
- prefix: /usr
spec: openldap@2.4.46
openmpi:
prefer:
- spec: "+cuda"
require:
- spec: "schedulers=slurm fabrics=ofi,xpmem +internal-pmix"
when: "@5.0.0:"
- spec: "schedulers=slurm fabrics=ofi,xpmem +pmi +cxx +cxx_exceptions +legacylaunchers"
when: "@:5.0.0"
- spec: 'schedulers=slurm fabrics=ofi +pmi pmi-interface=cray +cxx +cxx_exceptions +cuda +legacylaunchers'
when: '%gcc'
- spec: 'schedulers=slurm fabrics=ofi +pmi pmi-interface=cray +cxx +cuda +legacylaunchers'
when: '%nvhpc'
openssh:
require: '%gcc@7.5.0'
openssl:
require: '%gcc@7.5.0'
parallel-netcdf:
externals:
- modules:
- cray-parallel-netcdf/1.12.3.9
prefix: /opt/cray/pe/parallel-netcdf/1.12.3.9/crayclang/17.0
spec: parallel-netcdf@1.12.3.9+cxx+fortran%cce@17.0.0
- modules:
- cray-parallel-netcdf/1.12.3.9
prefix: /opt/cray/pe/parallel-netcdf/1.12.3.9/gnu/12.3
spec: parallel-netcdf@1.12.3.9+cxx+fortran%gcc@12.3
perl:
buildable: false
externals:
@@ -246,10 +238,13 @@ packages:
require: '%gcc@7.5.0'
pkgconf:
require: '%gcc@7.5.0'
pmix:
require: '+munge'
py-fypp:
require: '%gcc@7.5.0'
python:
require: '%gcc@7.5.0'
# QE is unable to find out cray-libsci
quantum-espresso:
require: ~scalapack ^openblas
rdma-core:
require: '%gcc@7.5.0'
readline:
@@ -258,7 +253,7 @@ packages:
buildable: false
externals:
- prefix: /usr
spec: slurm@23.11.8+cgroup+gtk+hwloc+mariadb+nvml+pam+pmix+restd%gcc@7.5.0
spec: slurm@23.11.8%gcc@7.5.0 +cgroup+gtk+hwloc+mariadb+nvml+pam+pmix+restd
sqlite:
require: '%gcc@7.5.0'
tar:
@@ -269,10 +264,13 @@ packages:
require: '%gcc@7.5.0'
util-linux-uuid:
require: '%gcc@7.5.0'
util-macros:
require: '%gcc@7.5.0'
xpmem:
buildable: false
externals:
- prefix: /usr
- modules:
- xpmem/2.8.2-1.0_3.9__g84a27a5.shasta
spec: xpmem@2.8.2-1
xxhash:
require: '%gcc@7.5.0'
@@ -282,7 +280,5 @@ packages:
spec: xz@5.2.3
zlib:
require: '%gcc@7.5.0'
zlib-ng:
require: '%gcc@7.5.0'
zstd:
require: '%gcc@7.5.0'

8
env/sles15/x86_64/users/stable/spack.yaml vendored
View File

@@ -2,14 +2,12 @@ spack:
concretizer:
unify: false
include:
- $spack/../spack-psi/env/sles15/x86_64/sysconfigs/packages.yaml
- $spack/spack-psi/env/sles15/x86_64/sysconfigs/packages.yaml
- $spack/spack-psi/env/sles15/x86_64/sysconfigs/compilers.yaml
include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/x86_64/admin/stable
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/stable
- /afs/psi.ch/sys/spack/system/spack-psi/env/sles15/x86_64/admin/stable
specs: []
upstreams:
stable:
install_tree: $spack/opt/spack/stable
repos:
- $spack/../user/$user/spack-repo
view: false

11
env/sles15/x86_64/users/unstable/spack.yaml vendored
View File

@@ -2,18 +2,15 @@ spack:
concretizer:
unify: false
include:
- $spack/../spack-psi/env/sles15/x86_64/sysconfigs/packages.yaml
- $spack/spack-psi/env/sles15/x86_64/sysconfigs/packages.yaml
- $spack/spack-psi/env/sles15/x86_64/sysconfigs/compilers.yaml
include_concrete:
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/x86_64/admin/stable
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/x86_64/admin/unstable
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/stable
- /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/unstable
- /afs/psi.ch/sys/spack/system/spack-psi/env/sles15/x86_64/admin/stable
- /afs/psi.ch/sys/spack/system/spack-psi/env/sles15/x86_64/admin/unstable
specs: []
upstreams:
stable:
install_tree: $spack/opt/spack/stable
unstable:
install_tree: $spack/opt/spack/unstable
repos:
- $spack/../user/$user/spack-repo
view: false

2
packages/amrex/package.py
View File

@@ -6,7 +6,7 @@
import os
from spack.package import *
from spack_repo.builtin.packages.amrex.package import Amrex as SpackAmrex
from spack.pkg.builtin.amrex import Amrex as SpackAmrex
class Amrex(SpackAmrex):

22
packages/cmatrix/package.py Normal file
View File

@@ -0,0 +1,22 @@
# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: MIT
from spack.package import *
class Cmatrix(AutotoolsPackage):
"""Terminal based "The Matrix" like implementation"""
homepage = "https://github.com/abishekvashok/cmatrix"
url = "https://github.com/abishekvashok/cmatrix/archive/refs/tags/v2.0.tar.gz"
maintainers("hv15")
license("GPL-3.0-only", checked_by="hv15")
version("2.0", sha256="ad93ba39acd383696ab6a9ebbed1259ecf2d3cf9f49d6b97038c66f80749e99a")
depends_on("autoconf", type="build")
depends_on("automake", type="build")
depends_on("libtool", type="build")
depends_on("ncurses", type="build")
depends_on("kbd", type="run")

2
packages/cray-libsci/package.py
View File

@@ -6,7 +6,7 @@
import os
from spack.package import *
from spack_repo.builtin.packages.cray_libsci.package import CrayLibsci as SpackCrayLibsci
from spack.pkg.builtin.cray_libsci import CrayLibsci as SpackCrayLibsci
class CrayLibsci(SpackCrayLibsci):

3
packages/cuda/package.py
View File

@@ -5,7 +5,7 @@
from spack.package import *
from spack_repo.builtin.packages.cuda.package import Cuda as SpackCuda
from spack.pkg.builtin.cuda import Cuda as SpackCuda
class Cuda(SpackCuda):
@@ -16,4 +16,3 @@ class Cuda(SpackCuda):
if '%nvhpc' in self.spec:
env.prepend_path("LD_LIBRARY_PATH", self.prefix.lib64)
env.prepend_path("LD_LIBRARY_PATH", join_path(self.prefix, '../math_libs/lib64'))

14
packages/gams/package.py
View File

@@ -1,14 +0,0 @@
# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
import os
from spack.package import *
from spack_repo.builtin.packages.gams.package import Gams as SpackGams
class Gams(SpackGams):
version("48.1", md5="5a59a973edfc4e3170b9535760593d62", expand=False)
version("49.1", md5="bc9b82d015c9672f8c153003c7a5dd2a", expand=False)

70
packages/h5hut/package.py
View File

@@ -5,75 +5,9 @@
from spack.package import *
from spack.pkg.builtin.h5hut import H5hut as SpackH5hut
class H5hut(AutotoolsPackage):
"""H5hut (HDF5 Utility Toolkit).
High-Performance I/O Library for Particle-based Simulations."""
class H5hut(SpackH5hut):
homepage = "https://amas.psi.ch/H5hut/"
url = "https://amas.web.psi.ch/Downloads/H5hut/H5hut-2.0.0rc3.tar.gz"
git = "https://gitlab.psi.ch/H5hut/src.git"
version("2.0.0rc7", sha256="bc058c4817c356b7b7acfe386c586923103b90bdfa83575db3a91754767e6fab")
version("2.0.0rc6", sha256="980a5c634877265bd3a862fbd439d973d44be9c1d2f840c3635e8c6375d62d7e")
version("2.0.0rc3", sha256="1ca9a9478a99e1811ecbca3c02cc49258050d339ffb1a170006eab4ab2a01790")
version("master", branch="master")
variant("fortran", default=True, description="Enable Fortran support")
variant("mpi", default=True, description="Enable MPI support")
depends_on("c", type="build") # generated
depends_on("cxx", type="build") # generated
depends_on("fortran", type="build") # generated
depends_on("autoconf", type="build", when="build_system=autotools")
depends_on("automake", type="build", when="build_system=autotools")
depends_on("libtool", type="build", when="build_system=autotools")
depends_on("mpi", when="+mpi")
# h5hut +mpi uses the obsolete function H5Pset_fapl_mpiposix:
depends_on("hdf5@1.8:+mpi", when="+mpi")
depends_on("hdf5@1.8:", when="~mpi")
# If built in parallel, the following error message occurs:
# install: .libs/libH5hut.a: No such file or directory
parallel = False
@run_before("configure")
def validate(self):
"""Checks if Fortran compiler is available."""
if "+fortran" in self.spec and not self.compiler.fc:
raise RuntimeError("Cannot build Fortran variant without a Fortran compiler.")
def flag_handler(self, name, flags):
build_system_flags = []
if name == "cflags" and self.spec.version < Version("2.0.0rc7"):
build_system_flags = ["-DH5_USE_110_API"]
return flags, None, build_system_flags
def autoreconf(self, spec, prefix):
which("bash")("autogen.sh")
def configure_args(self):
spec = self.spec
config_args = ["--enable-shared"]
if "+fortran" in spec:
config_args.append("--enable-fortran")
if "+mpi" in spec:
config_args.extend(
[
"--enable-parallel",
"CC={0}".format(spec["mpi"].mpicc),
"CXX={0}".format(spec["mpi"].mpicxx),
]
)
if "+fortran" in spec:
config_args.append("FC={0}".format(spec["mpi"].mpifc))
return config_args

99
packages/ippl/package.py
View File

@@ -1,99 +0,0 @@
# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
# ----------------------------------------------------------------------------
# If you submit this package back to Spack as a pull request,
# please first remove this boilerplate and all FIXME comments.
#
# This is a template package file for Spack. We've put "FIXME"
# next to all the things you'll want to change. Once you've handled
# them, you can save this file and test your package like this:
#
# spack install ippl
#
# You can edit this file again by typing:
#
# spack edit ippl
#
# See the Spack documentation for more information on packaging.
# ----------------------------------------------------------------------------
from spack.package import *
class Ippl(CMakePackage, CudaPackage):
"""Independent Parallel Particle Layer (IPPL) is a performance portable C++ library for Particle-Mesh methods. IPPL makes use of Kokkos (https://github.com/kokkos/kokkos), HeFFTe (https://github.com/icl-utk-edu/heffte), and MPI (Message Passing Interface) to deliver a portable, massively parallel toolkit for particle-mesh methods. IPPL supports simulations in one to six dimensions, mixed precision, and asynchronous execution in different execution spaces (e.g. CPUs and GPUs)."""
homepage = "https://github.com/IPPL-framework/ippl"
url = "https://github.com/IPPL-framework/ippl/archive/refs/tags/IPPL-3.2.0.tar.gz"
git="https://github.com/IPPL-framework/ippl.git"
maintainers("germanne", "gsell")
license("GPLv3")
version("3.2.0", sha256="041a4efbddaba5b477dae01ab166354da7dee01cf625706e19f5b60c0c3f6b88")
version('opalx-fielddump', branch="opalx-fielddump")
variant(
"build_type",
default="Release",
description="CMake build type",
values=("Debug", "Release", "RelWithDebInfo", "MinSizeRel"),
)
variant("mpi", default=True, description="Enable MPI support")
variant(
"platforms",
default=True,
description="Set IPPL platforms",
values=("serial", "openmp", "cuda", "openmp/cuda")
)
variant("solvers", default=True, description="Enable solvers")
variant("fft", default=True, description="Enable full-wave solver")
variant("tests", default=False, description="Enable tests")
variant("unit_tests", default=False, description="Enable unit tests")
variant("alternative_variant", default=False, description="Use alternative variant")
variant("alpine", default=False, description="Enable Alpine")
depends_on("cmake@3.25.2:", type="build")
depends_on("fftw@3.3.10", when="+fft")
depends_on("mpi", when="+mpi")
conflicts("~mpi", msg="IPPL can not run without mpi!")
conflicts("cuda_arch=none", when="+cuda",
msg="CUDA architecture is required")
conflicts("~cuda", when="platform=cuda",
msg="CUDA is required for platform cuda.")
def cmake_args(self):
args = [
"-DCMAKE_CXX_STANDARD=20",
self.define_from_variant("ENABLE_FFT", "fft"),
self.define_from_variant("ENABLE_SOLVERS", "solvers"),
self.define_from_variant("ENABLE_TESTS", "tests"),
self.define_from_variant("ENABLE_UNIT_TESTS", "unit_tests"),
self.define_from_variant("USE_ALTERNATIVE_VARIANT", "alternative_variant"),
self.define_from_variant("ENABLE_ALPINE", "alpine"),
]
if 'platforms=cuda' in self.spec:
args.append("-DIPPL_PLATFORMS=CUDA")
elif 'platforms=openmp' in self.spec:
args.append("-DIPPL_PLATFORMS=OPENMP")
elif 'platforms=openmp/cuda' in self.spec:
args.append("-DIPPL_PLATFORMS=OPENMP;CUDA")
else:
args.append("-DIPPL_PLATFORMS=SERIAL")
if 'cuda_arch=90' in self.spec:
args.append("-DKokkos_ARCH_HOPPER90=ON")
elif 'cuda_arch=80' in self.spec:
args.append("-DKokkos_ARCH_AMPERE80=ON")
elif 'cuda_arch=60' in self.spec:
args.append("-DKokkos_ARCH_PASCAL61=ON")
return args

33
packages/kbd/package.py Normal file
View File

@@ -0,0 +1,33 @@
# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: MIT
from spack.package import *
class Kbd(AutotoolsPackage):
"""
This package contains tools for managing Linux console (Linux console,
virtual terminals, keyboard, etc.) – mainly, what they do is loading
console fonts and keyboard maps.
"""
homepage = "https://kbd-project.org/"
url = "https://github.com/legionus/kbd/archive/refs/tags/v2.6.4.tar.gz"
maintainers("hv15")
license(" GPL-2.0-or-later", checked_by="hv15")
version("2.6.4", sha256="f5c7be3fd5365bd5150a3293cff58f836acc2b5914515c1ca91540a7f9be50f7")
version("2.6.3", sha256="f562c986e7c05677708e1f335d5c8705ebe84fdcd95b08a459bc0fe2d9d5cd39")
version("2.6.2", sha256="4aae5e83c4395c38e1fc35f4f70604db17cdf6e01da9b28ece89a9289e56d590")
version("2.6.1", sha256="51f4fad0651812a77aa8fac4774357ef4c3ff976d3ba66988d772f5c32b21549")
version("2.6.0", sha256="eb8fcab00207d01f4f76e14c97fa2796724f00571f68ccef48200939fb382d21")
version("2.6-rc1", sha256="0ef75a08e79141fb0a5b16a44bae0d3fc518a0835d1e211637021a3f81dffbaa")
version("2.5.1", sha256="80513bfc54dceb31b06648ab38ca8447305b92cc0c6b9c05abb1d275af8581a8")
version("2.5.0", sha256="20f0698ba7be12b41ba0d4e61e33d031244dc322e8e77bb924adb81429e85710")
version("2.5-rc1", sha256="290c6681a751a3bba4f0ce857e9d98457fed1c948cc3e788300b1463197367d1")
version("2.4.0", sha256="8ebb8ba274983dd446d5d66412b6224a3a4fafe1195d3be7855d6247b4819fd9")
depends_on("autoconf", type="build")
depends_on("automake", type="build")
depends_on("libtool", type="build")

37
packages/mfem/mfem_conduit_spack.patch
View File

@@ -1,37 +0,0 @@
diff --git a/config/defaults.mk b/config/defaults.mk
index d6b8d59a1..d1ba6fb9a 100644
--- a/config/defaults.mk
+++ b/config/defaults.mk
@@ -452,7 +452,7 @@ FMS_LIB = -Wl,-rpath,$(FMS_DIR)/lib -L$(FMS_DIR)/lib -lfms
# Conduit and required libraries configuration
CONDUIT_DIR = @MFEM_DIR@/../conduit
-CONDUIT_OPT = -I$(CONDUIT_DIR)/include/conduit
+CONDUIT_OPT = -I$(CONDUIT_DIR)/include
CONDUIT_LIB = \
$(XLINKER)-rpath,$(CONDUIT_DIR)/lib -L$(CONDUIT_DIR)/lib \
-lconduit -lconduit_relay -lconduit_blueprint -ldl
@@ -469,8 +469,8 @@ endif
# Sidre and required libraries configuration
# Be sure to check the HDF5_DIR (set above) is correct
SIDRE_DIR = @MFEM_DIR@/../axom
-SIDRE_OPT = -I$(SIDRE_DIR)/include -I$(CONDUIT_DIR)/include/conduit\
- -I$(HDF5_DIR)/include
+SIDRE_OPT = -I$(SIDRE_DIR)/include -I$(CONDUIT_DIR)/include/conduit \
+ -I$(CONDUIT_DIR)/include -I$(HDF5_DIR)/include
SIDRE_LIB = \
$(XLINKER)-rpath,$(SIDRE_DIR)/lib -L$(SIDRE_DIR)/lib \
$(XLINKER)-rpath,$(CONDUIT_DIR)/lib -L$(CONDUIT_DIR)/lib \
diff --git a/fem/conduitdatacollection.hpp b/fem/conduitdatacollection.hpp
index 6ff1804e0..ad0a272a4 100644
--- a/fem/conduitdatacollection.hpp
+++ b/fem/conduitdatacollection.hpp
@@ -17,7 +17,7 @@
#ifdef MFEM_USE_CONDUIT
#include "datacollection.hpp"
-#include <conduit.hpp>
+#include <conduit/conduit.hpp>
namespace mfem
{

113
packages/opal-x/package.py
View File

@@ -1,113 +0,0 @@
# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
# ----------------------------------------------------------------------------
# If you submit this package back to Spack as a pull request,
# please first remove this boilerplate and all FIXME comments.
#
# This is a template package file for Spack. We've put "FIXME"
# next to all the things you'll want to change. Once you've handled
# them, you can save this file and test your package like this:
#
# spack install opal-x
#
# You can edit this file again by typing:
#
# spack edit opal-x
#
# See the Spack documentation for more information on packaging.
# ----------------------------------------------------------------------------
from spack.package import *
class OpalX(CMakePackage, CudaPackage):
"""OPAL (Object Oriented Parallel Accelerator Library) is a parallel open source tool for charged-particle optics in linear accelerators and rings,
including 3D space charge. Using the MAD language with extensions, OPAL can run on a laptop as well as on the largest high performance computing systems.
OPAL is built from the ground up as a parallel application exemplifying the fact that high performance computing is the third leg of science,
complementing theory and experiment."""
homepage = "https://amas.web.psi.ch/opal/Documentation/master/OPAL_Manual.html"
git = "https://gitlab.psi.ch/OPAL/opal-x/src.git"
maintainers("germanne", "gsell")
license("GPLv3")
version('master', branch="master")
version('fixSolverUnits', branch="fixSolverUnits")
variant(
"build_type",
default="Release",
description="CMake build type",
values=("Debug", "Release", "RelWithDebInfo", "MinSizeRel"),
)
variant("mpi", default=True, description="Enable MPI support")
variant("solvers", default=True, description="Enable solvers")
variant("fft", default=True, description="Enable full-wave solver")
variant("tests", default=False, description="Enable tests")
variant("alternative_variant", default=False, description="Use alternative variant")
variant("alpine", default=False, description="Enable Alpine")
variant("unit_tests", default=False, description="Build unit tests")
variant("ippl_git_tag", default="master", description="IPPL git tag")
depends_on("blas")
depends_on("boost@1.82.0+mpi+chrono+filesystem+iostreams+regex+serialization+system+timer+python+shared")
depends_on("cmake@3.25.2:", type="build")
depends_on("fftw@3.3.10 +mpi")
depends_on("gsl@2.7+shared")
depends_on("gnutls@3.5.19:")
depends_on("cuda@12.4.0:")
depends_on("zlib")
depends_on("h5hut+mpi", when="+mpi")
depends_on("googletest@1.13.0: +shared", when="+tests")
# @master
depends_on("h5hut@2.0.0rc6:", when="@master")
# @2022.1%gcc@10.4.0
depends_on("h5hut@2.0.0rc6", when="@2022.1")
conflicts("~mpi", msg="OPAL can not run without mpi!")
conflicts("cuda_arch=none", when="+cuda",
msg="CUDA architecture is required")
conflicts("%gcc@:8.5.0", msg="gcc bigger than 8.5.0 is required")
@run_before("cmake")
def cmake_configure(self):
spec = self.spec
cmake_configure = Executable("./gen_OPALrevision")
cmake_configure()
def cmake_args(self):
args = [
"-DCMAKE_CXX_STANDARD=20",
self.define_from_variant("ENABLE_FFT", "fft"),
self.define_from_variant("ENABLE_SOLVERS", "solvers"),
self.define_from_variant("ENABLE_TESTS", "tests"),
self.define_from_variant("USE_ALTERNATIVE_VARIANT", "alternative_variant"),
self.define_from_variant("ENABLE_ALPINE", "alpine"),
self.define_from_variant("ENABLE_UNIT_TESTS", "unit_tests"),
"-DIPPL_GIT_TAG=opalx-fielddump",
"-DKokkos_ENABLE_IMPL_CUDA_MALLOC_ASYNC=OFF",
]
if '+cuda' in self.spec:
args.append("-DIPPL_PLATFORMS=CUDA")
else:
args.append("-DIPPL_PLATFORMS=openmp")
if 'cuda_arch=90' in self.spec:
args.append("-DKokkos_ARCH_HOPPER90=ON")
elif 'cuda_arch=80' in self.spec:
args.append("-DKokkos_ARCH_AMPERE80=ON")
elif 'cuda_arch=60' in self.spec:
args.append("-DKokkos_ARCH_PASCAL61=ON")
return args

4
packages/opal/package.py
View File

@@ -43,10 +43,6 @@ class Opal(CMakePackage):
variant("mslang", default=True, description="Enable mslang")
variant("ippltests", default=True, description="Enable IPPL tests")
depends_on("cxx", type="build")
depends_on("c", type="build")
depends_on("fortran", type="build")
depends_on("blas")
depends_on("boost+chrono+filesystem+iostreams+regex+serialization+system+timer")
depends_on("boost+mpi", when="+mpi")

2
packages/py-absl-py/package.py
View File

@@ -6,7 +6,7 @@
import os
from spack.package import *
from spack_repo.builtin.packages.py_absl_py.package import PyAbslPy as SpackPyAbslPy
from spack.pkg.builtin.py_absl_py import PyAbslPy as SpackPyAbslPy
class PyAbslPy(SpackPyAbslPy):

2
packages/py-chex/package.py
View File

@@ -6,7 +6,7 @@
import os
from spack.package import *
from spack_repo.builtin.packages.py_chex.package import PyChex as SpackPyChex
from spack.pkg.builtin.py_chex import PyChex as SpackPyChex
class PyChex(SpackPyChex):

2
packages/py-dm-haiku/package.py
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@@ -6,7 +6,7 @@
import os
from spack.package import *
from spack_repo.builtin.packages.py_dm_haiku.package import PyDmHaiku as SpackPyDmHaiku
from spack.pkg.builtin.py_dm_haiku import PyDmHaiku as SpackPyDmHaiku
class PyDmHaiku(SpackPyDmHaiku):

2
packages/py-immutabledict/package.py
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@@ -6,7 +6,7 @@
import os
from spack.package import *
from spack_repo.builtin.packages.py_immutabledict.package import PyImmutabledict as SpackPyImmutabledict
from spack.pkg.builtin.py_immutabledict import PyImmutabledict as SpackPyImmutabledict
class PyImmutabledict(SpackPyImmutabledict):

2
packages/py-jax/package.py
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@@ -6,7 +6,7 @@
import os
from spack.package import *
from spack_repo.builtin.packages.py_jax.package import PyJax as SpackPyJax
from spack.pkg.builtin.py_jax import PyJax as SpackPyJax
class PyJax(SpackPyJax):

2
packages/py-jaxlib/package.py
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@@ -6,7 +6,7 @@
import os
from spack.package import *
from spack_repo.builtin.packages.py_jaxlib.package import PyJaxlib as SpackPyJaxlib
from spack.pkg.builtin.py_jaxlib import PyJaxlib as SpackPyJaxlib
class PyJaxlib(SpackPyJaxlib):

14
packages/quantum-espresso/package.py Normal file
View File

@@ -0,0 +1,14 @@
# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
import os
from spack.package import *
from spack.pkg.builtin.quantum_espresso import QuantumEspresso as SpackQuantumEspresso
class QuantumEspresso(SpackQuantumEspresso):
with when("%nvhpc +cuda"):
depends_on("cuda", type=("build","link","run"))

24
packages/relion/package.py
View File

@@ -1,24 +0,0 @@
# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack.package import *
from spack_repo.builtin.packages.relion.package import Relion as SpackRelion
class Relion(SpackRelion):
version("5.0.0", sha256="800ad0c0aa778cbf584fcf8986976645f2b25d677a80f168e5397975b9db6e47")
variant("python-exe-path", default="/data/project/bio/hpce/relion-5.0/miniconda3/envs/relion-5.0/bin/python", description="Path to conda env python binary")
variant("torch-home-path", default="/data/project/bio/hpce/relion-5.0/torch", description="Path to pretrained model weights")
def cmake_args(self):
args = super().cmake_args()
if "@5.0.0" in self.spec:
args += ["-DPYTHON_EXE_PATH={0}".format(self.spec.variants["python-exe-path"].value)]
args += ["-DTORCH_HOME_PATH={0}".format(self.spec.variants["torch-home-path"].value)]
return args

3
packages/slurm/package.py
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@@ -6,7 +6,7 @@
import os
from spack.package import *
from spack_repo.builtin.packages.slurm.package import Slurm as SpackSlurm
from spack.pkg.builtin.slurm import Slurm as SpackSlurm
class Slurm(SpackSlurm):
@@ -25,4 +25,3 @@ class Slurm(SpackSlurm):
args.append("--with-cray_shasta")
return args

2
packages/sratoolkit/package.py
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@@ -6,7 +6,7 @@
import os
from spack.package import *
from spack_repo.builtin.packages.sratoolkit.package import Sratoolkit as SpackSratoolkit
from spack.pkg.builtin.sratoolkit import Sratoolkit as SpackSratoolkit
class Sratoolkit(SpackSratoolkit):

20
templates/user_hierachical_paths.lua
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@@ -1,20 +0,0 @@
{% extends "modules/modulefile.lua" %}
{% block footer %}
local user_module_root= pathJoin("/afs/psi.ch/sys/spack/user", os.getenv("USER"), "spack-install/modulefiles")
{% if 'mpi' in provides %}
local user_projection= "{{ spec.architecture }}/{{ spec.name }}/{{ version_part }}/{{ spec.compiler.name }}/{{ spec.compiler.version }}"
{% elif 'compiler' in provides %}
local user_projection= "{{ spec.architecture }}/{{ spec.name }}/{{ spec.version }}"
{% endif %}
if user_projection then
local user_path= pathJoin(user_module_root, user_projection)
if isDir(user_path) then
prepend_path("MODULEPATH", user_path, ":")
end
end
{% endblock %}