FIX: opal-x gitlab -> github

FIX: move spack-psi bye one folder

See merge request lsm-hpce/spack-psi!8

.gitea/workflows/cp2k_cpu_merlin7.yml

@@ -0,0 +1,17 @@
+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

.gitea/workflows/cp2k_gh_merlin7.yml

@@ -0,0 +1,17 @@
+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

.gitea/workflows/cp2k_gpu_merlin7.yml

@@ -0,0 +1,17 @@
+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

.gitea/workflows/ippl_gh_merlin7.yml

@@ -0,0 +1,17 @@
+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

.gitea/workflows/ippl_gpu_merlin7.yml

@@ -0,0 +1,17 @@
+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

.gitea/workflows/opal-x_gh_merlin7.yml

@@ -0,0 +1,17 @@
+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

.gitea/workflows/opal-x_gpu_merlin7.yml

@@ -0,0 +1,17 @@
+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

.gitea/workflows/q-e_cpu_merlin7.yml

@@ -0,0 +1,17 @@
+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

.gitea/workflows/q-e_gh_merlin7.yml

@@ -0,0 +1,17 @@
+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

.gitea/workflows/q-e_gpu_merlin7.yml

@@ -0,0 +1,17 @@
+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

.gitea/workflows/sbatch/cp2k_cpu.sbatch

@@ -0,0 +1,26 @@
+#!/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

.gitea/workflows/sbatch/cp2k_gh.sbatch

@@ -0,0 +1,27 @@
+#!/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

.gitea/workflows/sbatch/cp2k_gpu.sbatch

@@ -0,0 +1,27 @@
+#!/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

.gitea/workflows/sbatch/ippl_gh.sbatch

@@ -0,0 +1,31 @@
+#!/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
+

.gitea/workflows/sbatch/ippl_gpu.sbatch

@@ -0,0 +1,30 @@
+#!/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
+

.gitea/workflows/sbatch/opal-x_gh.sbatch

@@ -0,0 +1,32 @@
+#!/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
+

.gitea/workflows/sbatch/opal-x_gpu.sbatch

@@ -0,0 +1,31 @@
+#!/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
+

.gitea/workflows/sbatch/q-e_cpu.sbatch

@@ -0,0 +1,25 @@
+#!/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

.gitea/workflows/sbatch/q-e_gh.sbatch

@@ -0,0 +1,27 @@
+#!/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

.gitea/workflows/sbatch/q-e_gpu.sbatch

@@ -0,0 +1,25 @@
+#!/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

.gitlab-ci.yml

@@ -1,32 +0,0 @@
-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

README.md

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

configs/svcusr-spack/config.yaml

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

configs/users/concretizer.yaml

@@ -0,0 +1,7 @@
+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

configs/users/config.yaml

@@ -0,0 +1,17 @@
+#
+# 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

configs/users/modules.yaml

@@ -0,0 +1,77 @@
+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

configs/users/repos.yaml

@@ -0,0 +1,9 @@
+#
+# 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
+

env/rhel7/x86_64/admin/stable/spack.yaml

@@ -14,13 +14,17 @@ spack:
       - opal@master/l4dkgyf
   include:
   - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
-  - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
+  include_concrete:
+    - /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/stable
   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]

env/rhel7/x86_64/admin/testing/spack.yaml

@@ -1,4 +1,3 @@
----
 spack:
   concretizer:
     unify: false
@@ -9,12 +8,14 @@ spack:
       padded_length: 256
   include:
   - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
-    - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
+  #include_concrete:
+  #- /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/testing
   mirrors:
     local_psi: file:///afs/psi.ch/software/spack/testing
   modules:
     default:
       roots:
         tcl: $spack/opt/spack/testing/modulefiles
-  specs: []
+  specs:
+  - opencv
   view: false

env/rhel7/x86_64/admin/unstable/spack.yaml

@@ -12,6 +12,7 @@ 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
@@ -22,13 +23,14 @@ spack:
       - gromacs@2024.1/pi5t2pp # ~cuda
   include:
     - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
-    - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
+  include_concrete:
+    - /afs/psi.ch/sys/spack/spack-psi/env/rhel8/x86_64/admin/unstable
   mirrors:
     local_psi: file:///afs/psi.ch/software/spack/testing
   modules:
     default:
       roots:
-        tcl: $spack/opt/spack/unstable/modulefiles
+        lmod: $spack/opt/spack/unstable/modulefiles
   specs:
   - matrix:
     - [$gcc_12.3.0]

env/rhel7/x86_64/sysconfigs/packages.yaml

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

env/rhel7/x86_64/users/stable/spack.yaml

@@ -3,12 +3,14 @@ spack:
     unify: false
   include:
     - $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
   specs: []
   upstreams:
     stable:
       install_tree: >-
         $spack/opt/spack/stable
+  repos:
+  - $spack/../user/$user/spack-repo
   view: false

env/rhel7/x86_64/users/unstable/spack.yaml

@@ -3,14 +3,17 @@ spack:
     unify: false
   include:
     - $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
   specs: []
   upstreams:
     stable:
       install_tree: $spack/opt/spack/stable
     unstable:
       install_tree: $spack/opt/spack/unstable
+  repos:
+  - $spack/../user/$user/spack-repo
   view: false

env/rhel8/x86_64/admin/stable/spack.yaml

@@ -13,8 +13,9 @@ spack:
     - gcc_12.3.0_openmpi:
       - opal@master/l4dkgyf
   include:
-  - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
-  - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
+  - $spack/../spack-psi/env/rhel8/$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:

env/rhel8/x86_64/admin/testing/spack.yaml

@@ -8,8 +8,9 @@ spack:
       # Strongly adviced to avoid problems with buildcaches
       padded_length: 256
   include:
-    - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/packages.yaml
-    - $spack/../spack-psi/env/rhel7/$target_family/sysconfigs/compilers.yaml
+    - $spack/../spack-psi/env/rhel8/$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:

env/rhel8/x86_64/admin/unstable/spack.yaml

@@ -22,7 +22,8 @@ spack:
       - gromacs@2024.1/pi5t2pp # ~cuda
   include:
     - $spack/../spack-psi/env/rhel8/$target_family/sysconfigs/packages.yaml
-    - $spack/../spack-psi/env/rhel8/$target_family/sysconfigs/compilers.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:

env/rhel8/x86_64/sysconfigs/packages.yaml

@@ -166,7 +166,7 @@ packages:
     require: '%gcc'
   openmpi:
     require:
-      - spec: schedulers=slurm fabrics=auto pmi-interface=pmix +cxx +cuda +legacylaunchers
+      - spec: schedulers=slurm fabrics=auto pmi-interface=pmi2 +cxx +cuda +legacylaunchers
       - spec: '+cxx_exceptions'
         when: '%gcc'
   openssh:

env/rhel8/x86_64/users/stable/spack.yaml

@@ -3,12 +3,14 @@ spack:
     unify: false
   include:
     - $spack/../spack-psi/env/rhel8/x86_64/sysconfigs/packages.yaml
-    - $spack/../spack-psi/env/rhel8/x86_64/sysconfigs/compilers.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

env/rhel8/x86_64/users/unstable/spack.yaml

@@ -3,14 +3,17 @@ spack:
     unify: false
   include:
     - $spack/../spack-psi/env/rhel8/x86_64/sysconfigs/packages.yaml
-    - $spack/../spack-psi/env/rhel8/x86_64/sysconfigs/compilers.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

env/sles15/aarch64/admin/stable/spack.yaml

@@ -6,20 +6,35 @@ spack:
     install_tree:
       root: $spack/opt/spack/stable
   definitions:
-  - gcc_12.3_mpich:
-    - relion@4.0.1/ve5sish     #+cuda
+  - 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
-    - $spack/../spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
   mirrors:
     local_psi: file:///afs/psi.ch/software/spack/testing
   modules:
     default:
       roots:
-        tcl: $spack/opt/spack/stable/modulefiles
-  specs:
-  - matrix:
-    - [$gcc_12.3_mpich]
-    - ['%gcc@12.3']
-    - [^cray-mpich]
+        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

env/sles15/aarch64/admin/testing/spack.yaml

@@ -1,6 +1,19 @@
 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
@@ -8,12 +21,25 @@ spack:
       padded_length: 256
   include:
   - $spack/../spack-psi/env/$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:
-        tcl: $spack/opt/spack/testing/modulefiles
+        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

env/sles15/aarch64/admin/unstable/spack.yaml

@@ -1,53 +1,60 @@
 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
-  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
-  - $spack/../spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
   mirrors:
     local_psi: file:///afs/psi.ch/software/spack/testing
   modules:
     default:
       roots:
-        tcl: $spack/opt/spack/unstable/modulefiles
+        lmod: $spack/opt/spack/unstable/modulefiles
+      lmod:
+        cray-mpich:
+          environment:
+            set:
+              SLURM_MPI_TYPE: cray_shasta
+        openmpi@main:
+          environment:
+            set:
+              SLURM_MPI_TYPE: pmix
+              FI_HMEM_CUDA_USE_DMABUF: '1'
+        core_compilers:
+        - gcc@=7.5.0
   specs:
-  - matrix:
-    - [$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]
+  - 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

env/sles15/aarch64/sysconfigs/compilers.yaml

@@ -1,64 +0,0 @@
-compilers:
-- compiler:
-    spec: cce@=17.0.0
-    paths:
-      cc: cc
-      cxx: CC
-      f77: ftn
-      fc: ftn
-    flags: {}
-    operating_system: sles15
-    target: aarch64
-    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: aarch64
-    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: aarch64
-    modules:
-    - libfabric/1.15.2.0
-    environment: {}
-    extra_rpaths: []
-- compiler:
-    spec: nvhpc@=24.3
-    paths:
-      cc: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/compilers/bin/nvc
-      cxx: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/compilers/bin/nvc++
-      f77: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/compilers/bin/nvfortran
-      fc: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/compilers/bin/nvfortran
-    flags: {}
-    operating_system: sles15
-    target: aarch64
-    modules:
-      - libfabric/1.15.2.0
-      - nvhpc-nompi/24.3
-    environment:
-      prepend_path:
-        LD_LIBRARY_PATH: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/math_libs/lib64/stubs
-    extra_rpaths: []

env/sles15/aarch64/sysconfigs/packages.yaml

@@ -1,17 +1,23 @@
 packages:
   all:
-    compiler: [gcc@12.3, cce, nvhpc]
+    prefer:
+    - spec: '^openmpi'
+      when: '^mpi'
+    - spec: '^openblas'
+      when: '%gcc ^blas'
+    - spec: '^netlib-scalapack'
+      when: '+scalapack'
     providers:
-      blas: [cray-libsci, openblas, nvhpc]
-      lapack: [cray-libsci, openblas, nvhpc]
-      mpi: [cray-mpich, openmpi]
+      blas: [openblas, nvhpc, nvpl-blas]
+      lapack: [openblas, nvhpc, nvpl-lapack]
+      mpi: [openmpi, cray-mpich]
       pkgconfig: [pkg-config]
-      scalapack: [cray-libsci]
+      scalapack: [netlib-scalapack]
     require:
     - spec: "os=sles15"
     - spec: "target=aarch64"
       when: "%gcc"
-      - spec: "target=zen3"
+    - spec: "target=neoverse_v2"
       when: "%nvhpc"
     # Grace Hopper arch
     variants:
@@ -19,63 +25,57 @@ packages:
   berkeley-db:
     require: '%gcc@7.5.0'
   boost:
-    require: '%gcc@7.5.0'
+    require: '%gcc'
+  cassini-headers:
+    require: '@12.0.1'
   ca-certificates-mozilla:
     require: '%gcc@7.5.0'
-  cairo:
-    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-libsci:
-    buildable: false
-    externals:
-      - modules:
-        - cray-libsci
-        prefix: /opt/cray/pe/libsci/23.12.5/cray/17.0/aarch64
-        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/aarch64/
-        spec: cray-libsci@23.12.5%gcc@12.3 +mpi +openmp
   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
-  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: '@12.2.0'
+    - spec: '@12.6.0'
     require: '@12.2.0:'
-    externals:
-      - modules:
-          - nvhpc-nompi/24.3
-        prefix: /opt/nvidia/hpc_sdk/Linux_aarch64/24.3/cuda
-        spec: cuda@12.2.0%nvhpc@24.3
   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'
-  fftw:
-    externals:
-      - modules:
-        - cray-fftw/3.3.10.6
-        prefix: /opt/cray/pe/fftw/3.3.10.6/aarch64
-        spec: fftw@3.3.10.6+mpi+openmp~pfft_patches precision=double,float%gcc@12.3
   findutils:
     require: '%gcc@7.5.0'
   flex:
@@ -87,65 +87,110 @@ packages:
   gawk:
     require: '%gcc@7.5.0'
   gcc:
-    require: '%gcc@7.5.0'
+    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:
-    externals:
-      - prefix: /usr
-        spec: 'gettext@0.20.2'
+    require: '%gcc@7.5.0'
   git:
     require: '%gcc@7.5.0'
   gmake:
     require: '%gcc@7.5.0'
   groff:
     require: '%gcc@7.5.0'
-  gtkplus:
-    require: 'default_library=shared,static'
-  hdf5:
-    prefer:
-      - spec: '~mpi'
-    externals:
-      - 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: false
+    buildable: true
+    require: '@2.3.1+uring+cuda fabrics=lnx,cxi,rxm,shm,sockets,tcp,udp,xpmem'
     externals:
       - modules:
-          - libfabric/1.15.2.0
-        prefix: /opt/cray/libfabric/1.15.2.0
-        spec: libfabric@1.15.2.0
+          - 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:
@@ -159,49 +204,35 @@ 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/24.3
+      - 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'
-      - 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:
@@ -211,24 +242,14 @@ packages:
         spec: openldap@2.4.46
   openmpi:
     require:
-      - 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'
+      - 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'
-  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:
@@ -238,13 +259,17 @@ packages:
     require: '%gcc@7.5.0'
   pkgconf:
     require: '%gcc@7.5.0'
-  py-fypp:
-    require: '%gcc@7.5.0'
+  pmix:
+    require: '+munge'
   python:
     require: '%gcc@7.5.0'
-  # QE is unable to find out cray-libsci
   quantum-espresso:
-    require: ~scalapack ^openblas
+    require:
+      - spec: "^nvpl-blas ^nvpl-lapack"
+        when: "%nvhpc"
+    conflict:
+    - spec: '^acfl'
+      when: '%nvhpc'
   rdma-core:
     require: '%gcc@7.5.0'
   readline:
@@ -253,7 +278,7 @@ packages:
     buildable: false
     externals:
       - prefix: /usr
-        spec: slurm@24.05.3%gcc@7.5.0 +cgroup+gtk+hwloc+mariadb+nvml+pam+pmix+restd
+        spec: slurm@24.05.3+cgroup+gtk+hwloc+mariadb+nvml+pam+pmix+restd %gcc@7.5.0
   sqlite:
     require: '%gcc@7.5.0'
   tar:
@@ -269,9 +294,10 @@ packages:
   xpmem:
     buildable: false
     externals:
-      - modules:
+      - spec: xpmem@2.9.6-1.1
+        prefix: /usr
+        modules:
         - xpmem/2.9.6-1.1_20240511212657__g087dc11fc19d
-        spec: xpmem@2.9.6-1.1
   xxhash:
     require: '%gcc@7.5.0'
   xz:

env/sles15/aarch64/users/stable/spack.yaml

@@ -3,11 +3,12 @@ spack:
     unify: false
   include:
     - $spack/../spack-psi/env/sles15/aarch64/sysconfigs/packages.yaml
-    - $spack/../spack-psi/env/sles15/aarch64/sysconfigs/compilers.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

env/sles15/aarch64/users/unstable/spack.yaml

@@ -3,7 +3,6 @@ spack:
     unify: false
   include:
   - $spack/../spack-psi/env/sles15/aarch64/sysconfigs/packages.yaml
-  - $spack/../spack-psi/env/sles15/aarch64/sysconfigs/compilers.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
@@ -13,4 +12,6 @@ spack:
       install_tree: $spack/opt/spack/stable
     unstable:
       install_tree: $spack/opt/spack/unstable
+  repos:
+  - $spack/../user/$user/spack-repo
   view: false

env/sles15/x86_64/admin/stable/spack.yaml

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

env/sles15/x86_64/admin/testing/spack.yaml

@@ -1,6 +1,14 @@
 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
@@ -8,12 +16,23 @@ spack:
       padded_length: 256
   include:
   - $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
-  - $spack/../spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
+  include_concrete:
+  - /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/testing
   mirrors:
     local_psi: file:///afs/psi.ch/software/spack/testing
   modules:
     default:
       roots:
-        tcl: $spack/opt/spack/testing/modulefiles
+        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
   specs: []
   view: false

env/sles15/x86_64/admin/unstable/spack.yaml

@@ -4,55 +4,76 @@ 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
-  - intel_2021.6.0:
-    - openmpi@4.1.6/eqhrgv5
-  - nvhpc_23.9_openmpi:
-    - quantum-espresso@7.3.1/le35al7 #+cuda
   include:
   - $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
-  - $spack/../spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
+  include_concrete:
+  - /afs/psi.ch/sys/spack/spack-psi/env/sles15/aarch64/admin/unstable
   mirrors:
     local_psi: file:///afs/psi.ch/software/spack/testing
   modules:
     default:
       roots:
-        tcl: $spack/opt/spack/unstable/modulefiles
+        lmod: $spack/opt/spack/unstable/modulefiles
+      lmod:
+        cray-mpich:
+          environment:
+            set:
+              SLURM_MPI_TYPE: cray_shasta
+              LD_LIBRARY_PATH: /opt/cray/libfabric/1.22.0/lib64
+        openmpi:
+          environment:
+            set:
+              SLURM_MPI_TYPE: pmix
   specs:
-  - matrix:
-    - [$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:
-    - [$gcc_12.3_openmpi]
-    - ['%gcc@12.3']
-    - [^openmpi]
-  - matrix:
-    - [$intel_2021.6.0]
-    - ['%intel@2021.6.0']
-  - matrix:
-    - [$nvhpc_23.9_openmpi]
-    - ['%nvhpc@23.9']
-    - [^openmpi]
+  - 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
   view: false

env/sles15/x86_64/sysconfigs/compilers.yaml

@@ -1,92 +0,0 @@
-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: []
-- compiler:
-      spec: intel@=2021.6.0
-      paths:
-        cc: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-jjfubnqeg5udrhlho6owzlpi6odqsey5/compiler/2022.1.0/linux/bin/intel64/icc
-        cxx: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-jjfubnqeg5udrhlho6owzlpi6odqsey5/compiler/2022.1.0/linux/bin/intel64/icpc
-        f77: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-jjfubnqeg5udrhlho6owzlpi6odqsey5/compiler/2022.1.0/linux/bin/intel64/ifort
-        fc: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-jjfubnqeg5udrhlho6owzlpi6odqsey5/compiler/2022.1.0/linux/bin/intel64/ifort
-      flags: {}
-      operating_system: sles15
-      target: x86_64
-      modules:
-      - libfabric/1.15.2.0
-      environment: {}
-      extra_rpaths: []
-- compiler:
-      spec: oneapi@=2022.1.0
-      paths:
-        cc: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-jjfubnqeg5udrhlho6owzlpi6odqsey5/compiler/2022.1.0/linux/bin/icx
-        cxx: /afs/psi.ch/sys/spack/0.22.0/opt/spack/stable/linux-sles15-x86_64/gcc-7.5.0/intel-oneapi-compilers-2022.1.0-jjfubnqeg5udrhlho6owzlpi6odqsey5/compiler/2022.1.0/linux/bin/icpx
-        f77: null
-        fc: null
-      flags: {}
-      operating_system: sles15
-      target: x86_64
-      modules:
-      - libfabric/1.15.2.0
-      environment: {}
-      extra_rpaths: []

env/sles15/x86_64/sysconfigs/packages.yaml

@@ -1,85 +1,75 @@
 packages:
   all:
-    compiler: [gcc@12.3, cce, nvhpc]
+    prefer:
+    - spec: '^openmpi'
+      when: '^mpi'
     providers:
-      blas: [cray-libsci, openblas, nvhpc]
-      lapack: [cray-libsci, openblas, nvhpc]
-      mpi: [cray-mpich, openmpi]
+      blas: [openblas, nvpl-blas]
+      lapack: [openblas, nvpl-lapack]
+      mpi: [openmpi, cray-mpich]
       pkgconfig: [pkg-config]
-      scalapack: [cray-libsci]
+      scalapack: [netlib-scalapack]
+    variants:
+      - cuda_arch=80
     require:
       - spec: "os=sles15"
       - spec: "target=x86_64"
         when: "%gcc"
-      - spec: "target=zen3"
-        when: "%nvhpc"
-    # Grace Hopper arch
-    variants:
-      - cuda_arch=80
-  autoconf:
-    require: '%gcc@7.5.0'
+#  autoconf:
+#    require: '^gcc'
   automake:
     require: '%gcc@7.5.0'
   berkeley-db:
     require: '%gcc@7.5.0'
   boost:
-    require: '%gcc@7.5.0'
+    require: '%gcc'
   ca-certificates-mozilla:
     require: '%gcc@7.5.0'
-  cairo:
-    require: '%gcc@7.5.0'
-  cmake:
-    require: '%gcc@7.5.0'
-  coreutils:
-    require: '%gcc@7.5.0'
-  cray-libsci:
-    buildable: false
+  cce:
     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
+        - 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'
+  coreutils:
+    require: '%gcc@7.5.0'
   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: '@12.2.0'
-    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
+    - spec: '@12.6.0'
+    #require: '@12.2.0:'
   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:
@@ -91,7 +81,42 @@ packages:
   gawk:
     require: '%gcc@7.5.0'
   gcc:
-    require: '%gcc@7.5.0'
+    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
   gdbm:
     require: '%gcc@7.5.0'
   gettext:
@@ -106,50 +131,68 @@ packages:
     require: '%gcc@7.5.0'
   gtkplus:
     require: 'default_library=shared,static'
-  hdf5:
-    prefer:
-      - spec: '~mpi'
+  intel-oneapi-compilers:
     externals:
-      - 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
+    - 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
   libbsd:
     require: '%gcc@7.5.0'
+  libcxi:
+    require: '@12.0.1+cuda'
   libevent:
     require: '%gcc@7.5.0'
   # Crayism
   libfabric:
-    buildable: false
+    buildable: true
+    require: '@2.3.1+uring+cuda fabrics=lnx,cxi,rxm,shm,sockets,tcp,udp,xpmem'
     externals:
       - modules:
-          - libfabric/1.15.2.0
-        prefix: /opt/cray/libfabric/1.15.2.0
-        spec: libfabric@1.15.2.0
+          - 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
   libiconv:
     require: '%gcc@7.5.0'
   libidn2:
-    require: '%gcc@7.5.0'
+    require: '^gcc'
   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:
@@ -163,49 +206,18 @@ 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'
+      - 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' 
   opengl:
     require: '%gcc@7.5.0'
   openldap:
@@ -214,26 +226,17 @@ packages:
       - prefix: /usr
         spec: openldap@2.4.46
   openmpi:
+    prefer:
+      - spec: "+cuda"
     require:
-      - 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'
-      - spec: 'schedulers=slurm fabrics=ofi +pmi pmi-interface=cray +cxx +legacylaunchers'
+      - 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"
   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:
@@ -243,13 +246,10 @@ packages:
     require: '%gcc@7.5.0'
   pkgconf:
     require: '%gcc@7.5.0'
-  py-fypp:
-    require: '%gcc@7.5.0'
+  pmix:
+    require: '+munge'
   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 +258,7 @@ packages:
     buildable: false
     externals:
       - prefix: /usr
-        spec: slurm@23.11.8%gcc@7.5.0 +cgroup+gtk+hwloc+mariadb+nvml+pam+pmix+restd
+        spec: slurm@23.11.8+cgroup+gtk+hwloc+mariadb+nvml+pam+pmix+restd%gcc@7.5.0
   sqlite:
     require: '%gcc@7.5.0'
   tar:
@@ -269,13 +269,10 @@ 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:
-      - modules:
-          - xpmem/2.8.2-1.0_3.9__g84a27a5.shasta
+      - prefix: /usr
         spec: xpmem@2.8.2-1
   xxhash:
     require: '%gcc@7.5.0'
@@ -285,5 +282,7 @@ 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'

env/sles15/x86_64/users/stable/spack.yaml

@@ -3,11 +3,13 @@ spack:
     unify: false
   include:
     - $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
   specs: []
   upstreams:
     stable:
       install_tree: $spack/opt/spack/stable
+  repos:
+  - $spack/../user/$user/spack-repo
   view: false

env/sles15/x86_64/users/unstable/spack.yaml

@@ -3,14 +3,17 @@ spack:
     unify: false
   include:
   - $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
   specs: []
   upstreams:
     stable:
       install_tree: $spack/opt/spack/stable
     unstable:
       install_tree: $spack/opt/spack/unstable
+  repos:
+  - $spack/../user/$user/spack-repo
   view: false

packages/amrex/package.py

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

packages/cray-libsci/package.py

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

packages/cuda/package.py

@@ -5,7 +5,7 @@
 
 
 from spack.package import *
-from spack.pkg.builtin.cuda import Cuda as SpackCuda
+from spack_repo.builtin.packages.cuda.package import Cuda as SpackCuda
 
 
 class Cuda(SpackCuda):
@@ -16,3 +16,4 @@ 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'))
+

packages/gams/package.py

@@ -6,8 +6,9 @@
 import os
 
 from spack.package import *
-from spack.pkg.builtin.gams import Gams as SpackGams
+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)

packages/h5hut/package.py

@@ -24,6 +24,10 @@ class H5hut(AutotoolsPackage):
     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")

packages/mfem/pachage.py

@@ -1,13 +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.pkg.builtin.mfem import Mfem as SpackMfem
-
-
-class Mfem(SpackMfem):
-
-    patch(mfem_conduit_spack.patch)

packages/opal-x/package.py

@@ -61,6 +61,7 @@ class OpalX(CMakePackage, CudaPackage):
     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")
 

packages/opal/package.py

@@ -43,6 +43,10 @@ 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")

packages/py-absl-py/package.py

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

packages/py-chex/package.py

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

packages/py-dm-haiku/package.py

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

packages/py-immutabledict/package.py

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

packages/py-jax/package.py

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

packages/py-jaxlib/package.py

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

packages/quantum-espresso/package.py

@@ -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.pkg.builtin.quantum_espresso import QuantumEspresso as SpackQuantumEspresso
-
-class QuantumEspresso(SpackQuantumEspresso):
-    
-    with when("%nvhpc +cuda"):
-        depends_on("cuda", type=("build","link","run"))

packages/relion/package.py

@@ -0,0 +1,24 @@
+# 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

packages/slurm/package.py

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

packages/sratoolkit/package.py

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

templates/user_hierachical_paths.lua

@@ -0,0 +1,20 @@
+{% 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 %}