Bootstrap: docker
From: docker.io/library/python@sha256:519591d6871b7bc437060736b9f7456b8731f1499a57e22e6c285135ae657bf7

# Build from this directory on an aarch64 Apptainer builder.
%files
    locks/build-requirements.lock /opt/mlip/build-requirements.lock
    locks/requirements.lock /opt/mlip/requirements.lock
    examples/alchemi_si.py /opt/mlip/alchemi_si.py

%environment
    export PYTHONNOUSERSITE=1
    export PYTHONUNBUFFERED=1

%post
    set -eu
    python -m pip install --no-cache-dir --no-deps --require-hashes \
        -r /opt/mlip/build-requirements.lock
    python -m pip install --no-cache-dir --no-deps --no-build-isolation \
        --require-hashes -r /opt/mlip/requirements.lock

%test
    python -c 'import platform; assert platform.machine() == "aarch64"'
    python -c 'import torch,nvalchemi,mace; assert torch.version.cuda == "12.6"'
    python -m py_compile /opt/mlip/alchemi_si.py

%labels
    org.mlip-md-lesson.environment alchemi-aarch64
    org.mlip-hands-on.cuda 12.6