add cuda build of lammps + changes to other lammps containers (#14)

* add cuda build of lammps + changes to other lammps containers

* chore

* fix: change back dir after oras push from /mnt

* fix tag of gnu image

* delete sif files once pushed to ghcr

Author: pranabdas

.github/workflows/cicd.yml

@@ -105,4 +105,6 @@ jobs:
 
             cd /mnt
             oras push "$oras_uri" --artifact-type "application/vnd.sylabs.sif.layer.v1.sif" "${sif_file}:application/vnd.sylabs.sif.layer.v1.sif"
+            rm -f "${sif_file}"
+            cd -
           done

inheritance-tree.png

@@ -11,8 +11,7 @@ From: ghcr.io/exabyte-io/application-containers-public/almalinux-apptainer-gnu:9
     mpirun -np 1 apptainer exec <image>.sif lmp -i in.min
 
 %environment
-    export PATH=/usr/lib64/openmpi/bin:/opt/lammps-gnu-2025.07.22.2/bin:$PATH
-    export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib:$LD_LIBRARY_PATH
+    export PATH=/usr/lib64/openmpi/bin:/opt/lammps-2025.07.22.2/bin:$PATH
 
 %post
     # source env variables from base image
@@ -58,7 +57,7 @@ From: ghcr.io/exabyte-io/application-containers-public/almalinux-apptainer-gnu:9
         -D WITH_JPEG=yes \
         -D WITH_PNG=yes \
         -D WITH_FFMPEG=yes \
-        -D CMAKE_INSTALL_PREFIX=/opt/lammps-gnu-2025.07.22.2 ./cmake
+        -D CMAKE_INSTALL_PREFIX=/opt/lammps-2025.07.22.2 ./cmake
 
     cmake --build _build -j$(nproc)
     cmake --install _build

lammps/lammps-2025.07.22.2-gnu.def

@@ -0,0 +1,89 @@
+Bootstrap: oras
+From: ghcr.io/exabyte-io/application-containers-public/almalinux-apptainer-intel-nvhpc:i2023.1-nv25.3-cuda-12.8-0
+Stage: devel
+
+%post
+    if [ -f /.singularity.d/env/91-environment.sh ]; then
+        . /.singularity.d/env/91-environment.sh
+    fi
+
+    # enable additional repos
+    dnf in -y --nogpgcheck https://mirrors.rpmfusion.org/free/el/rpmfusion-free-release-$(rpm -E %rhel).noarch.rpm
+    dnf in -y --nogpgcheck https://mirrors.rpmfusion.org/nonfree/el/rpmfusion-nonfree-release-$(rpm -E %rhel).noarch.rpm
+
+    # install lammps specific dependencies
+    dnf in -y ffmpeg \
+        ffmpeg-devel \
+        libjpeg-turbo \
+        libjpeg-turbo-devel \
+        libpng \
+        libpng-devel
+
+    export __INTEL_PRE_CFLAGS="-diag-disable=10441"
+
+    # build lammps
+    wget -q https://download.lammps.org/tars/lammps-22Jul2025_update2.tar.gz
+    tar -xf lammps-22Jul2025_update2.tar.gz
+    rm -f lammps-22Jul2025_update2.tar.gz
+    cd lammps-22Jul2025
+
+    cmake -B _build \
+        -C cmake/presets/most.cmake \
+        -C cmake/presets/nolib.cmake \
+        -C cmake/presets/gpu-cuda.cmake \
+        -D CMAKE_BUILD_TYPE="Release" \
+        -D BUILD_MPI=yes \
+        -D BUILD_OMP=yes \
+        -D CMAKE_CXX_STANDARD=17 \
+        -D FFT=MKL \
+        -D FFTW3_INCLUDE_DIR=${MKLROOT}/include/fftw \
+        -D GPU_ARCH=sm_80 \
+        -D CMAKE_CUDA_ARCHITECTURES=80 \
+        -D KSPACE=yes \
+        -D MC=yes \
+        -D MOLECULE=yes \
+        -D QEQ=yes \
+        -D WITH_JPEG=yes \
+        -D WITH_PNG=yes \
+        -D WITH_FFMPEG=yes \
+        -D CMAKE_INSTALL_PREFIX=/opt/lammps-2025.07.22.2 ./cmake
+
+    cmake --build _build -j$(nproc)
+    cmake --install _build
+
+#-------------------------------- Final image ---------------------------------#
+
+Bootstrap: oras
+From: ghcr.io/exabyte-io/application-containers-public/almalinux-apptainer-base:9.7-1
+
+%labels
+    Maintainer Mat3ra.com
+    Version lammps-2025.07.22.2-host-intel-2023.1-cuda-12.8-0
+
+%help
+    LAMMPS 2025.07.22.2 (requires mapping Intel OneAPI 2023.1 and CUDA 12.8 from
+    the host)
+    Example command:
+    mpirun -np 1 apptainer exec --nv <image>.sif lmp -sf gpu -pk gpu 1 -i in.min
+
+%files from devel
+    /opt/lammps-2025.07.22.2    /opt/
+
+%environment
+    export PATH=/opt/lammps-2025.07.22.2/bin:$PATH
+
+%post
+    # enable additional repos
+    dnf in -y --nogpgcheck https://mirrors.rpmfusion.org/free/el/rpmfusion-free-release-$(rpm -E %rhel).noarch.rpm
+    dnf in -y --nogpgcheck https://mirrors.rpmfusion.org/nonfree/el/rpmfusion-nonfree-release-$(rpm -E %rhel).noarch.rpm
+
+    # install lammps specific dependencies
+    dnf in -y ffmpeg \
+        ffmpeg-devel \
+        libjpeg-turbo \
+        libjpeg-turbo-devel \
+        libpng \
+        libpng-devel
+
+    # Clean up
+    dnf clean all && rm -rf /var/cache/yum && rm -rf /var/cache/dnf

lammps/lammps-2025.07.22.2-host-intel-2023.1-cuda-12.8.def

@@ -44,7 +44,7 @@ Stage: devel
         -D WITH_JPEG=yes \
         -D WITH_PNG=yes \
         -D WITH_FFMPEG=yes \
-        -D CMAKE_INSTALL_PREFIX=/opt/lammps-2025.07.22.2-intel-2023.1 ./cmake
+        -D CMAKE_INSTALL_PREFIX=/opt/lammps-2025.07.22.2 ./cmake
 
     cmake --build _build -j$(nproc)
     cmake --install _build
@@ -56,18 +56,18 @@ From: ghcr.io/exabyte-io/application-containers-public/almalinux-apptainer-base:
 
 %labels
     Maintainer Mat3ra.com
-    Version lammps-2025.07.22.2-intel-2023.1
+    Version lammps-2025.07.22.2-host-intel-2023.1
 
 %help
     LAMMPS 2025.07.22.2 (requires mapping Intel OneAPI 2023.1 from the host)
     Example command:
     mpirun -np 2 apptainer exec <image>.sif lmp -i in.min
 
 %files from devel
-    /opt/lammps-2025.07.22.2-intel-2023.1    /opt/
+    /opt/lammps-2025.07.22.2    /opt/
 
 %environment
-    export PATH=/opt/lammps-2025.07.22.2-intel-2023.1/bin:$PATH
+    export PATH=/opt/lammps-2025.07.22.2/bin:$PATH
 
 %post
     # enable additional repos

lammps/lammps-2025.07.22.2-host-intel-2023.1.def

@@ -61,6 +61,11 @@ images:
     path: lammps/lammps-2025.07.22.2-host-intel-2023.1.def
     registry: ghcr.io/exabyte-io/application-containers-public/lammps
     tag: 2025.07.22.2-host-intel-2023.1-0
+  # Intel + CUDA
+  - name: lammps
+    path: lammps/lammps-2025.07.22.2-host-intel-2023.1-cuda-12.8.def
+    registry: ghcr.io/exabyte-io/application-containers-public/lammps
+    tag: 2025.07.22.2-host-intel-2023.1-cuda-12.8-0
 # NanoLabo+MatterSim
   - name: nanolabo-mattersim
     path: nanolabo/nanolabo-mattersim.def