SOF-7806: add NanoLabo+MatterSim

manifest.yml

@@ -46,3 +46,8 @@ 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
+# NanoLabo+MatterSim
+  - name: nanolabo-mattersim
+    path: nanolabo/nanolabo-mattersim.def
+    registry: ghcr.io/exabyte-io/application-containers-public/nanolabo-mattersim
+    tag: 3.1-0

nanolabo/nanolabo-mattersim.def

@@ -0,0 +1,45 @@
+Bootstrap: docker
+From: almalinux:9
+
+%labels
+    Maintainer Mat3ra.com
+    Version nanolabo-mattersim-3.1-0
+
+%help
+    NanoLabo LAMMPS + MatterSim (requires CUDA installation mapped from the host)
+    Example command:
+    apptainer exec --nv nanolabo-mattersim.sif lammps_gnnp -i lammps.in
+
+%environment
+    export PATH=/opt/AdvanceSoft/NanoLabo/exec.LINUX/lammps_parallel:/opt/AdvanceSoft/NanoLabo/exec.LINUX/neuralmd:/opt/AdvanceSoft/NanoLabo/exec.LINUX/qe_parallel:/opt/mattersim/bin:$PATH
+    export LD_LIBRARY_PATH=/opt/AdvanceSoft/NanoLabo/exec.LINUX/mpi/lib:/opt/mattersim/lib:$LD_LIBRARY_PATH
+    export OPAL_PREFIX=/opt/AdvanceSoft/NanoLabo/exec.LINUX/mpi
+    export PYTHONPATH=/opt/AdvanceSoft/NanoLabo/gnnp:/opt/mattersim/lib/python3.11/site-packages
+    export LD_PRELOAD=/opt/mattersim/lib/libgomp.so
+    export PYTHONHOME=/opt/mattersim
+
+%post
+    dnf in -y wget
+
+    wget https://www.apps.advancesoft.jp/nanolabo/install_nanolabo_tool_linux_v3.1.bin
+    #  oras pull ghcr.io/exabyte-io/application-containers-public/install_nanolabo_tool_linux:3.1
+    chmod +x install_nanolabo_tool_linux_v3.1.bin
+
+    echo -e "\n\n\n\n\n\nY\n\n\n\n\n" | script -qefc "./install_nanolabo_tool_linux_v3.1.bin"
+    rm -f install_nanolabo_tool_linux_v3.1.bin
+
+    wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh
+    bash Miniconda3-latest-Linux-x86_64.sh -b -p /opt/miniconda3
+    rm -f Miniconda3-latest-Linux-x86_64.sh
+
+    source /opt/miniconda3/bin/activate
+
+    # create env for mattersim with python 3.11
+    CONDA_PLUGINS_AUTO_ACCEPT_TOS=yes conda create -p /opt/mattersim python=3.11 -y
+    conda activate /opt/mattersim
+
+    # need torch-dftd for DFT-D3 correction
+    pip install --no-cache-dir mattersim torch-dftd
+
+    find /opt/mattersim/lib/python3.11 -type d -name "__pycache__" -exec rm -rf {} +
+    dnf clean all && rm -rf /var/lib/dnf /var/cache/dnf /var/cache/yum