Dockerfile.actl

# syntax=docker/dockerfile:1
# ==================== md-workflows Astera ACTL overlay (stage 3 of 3) ====================
# Layers Astera workspace conventions on top of the GROMACS stage (Dockerfile.gromacs): the
# /home/dev persisted home, editor/sync/debug tools, root-oriented interactive pods, and the
# global shell init that keeps the baked lunus env active. The scientific stack (CUDA 12.6,
# GROMACS sm_90 + AVX_512, md-workflows) is inherited unchanged from the gromacs image.
#
# Build locally (after building md-gromacs:local):
#   docker buildx build --platform linux/amd64 \
#     -f Dockerfile.actl --build-arg GROMACS_IMAGE=md-gromacs:local \
#     -t harbor.astera.sh/library/md-workflows:local-actl .
ARG GROMACS_IMAGE=md-gromacs:local
FROM ${GROMACS_IMAGE} AS actl

USER root

ARG ACTL_PACKAGES="bash ca-certificates curl wget rsync tini vim nano emacs-nox git zsh htop tmux ncdu iputils-ping dnsutils"

ENV DEBIAN_FRONTEND=noninteractive \
    HOME=/home/dev \
    XDG_CONFIG_HOME=/home/dev/.config \
    XDG_CACHE_HOME=/home/dev/.cache \
    XDG_DATA_HOME=/home/dev/.local/share \
    SHELL=/bin/bash \
    MAMBA_ROOT_PREFIX=/opt/micromamba \
    MAMBA_EXE=/opt/micromamba/bin/micromamba \
    CONDA_PREFIX=/opt/micromamba/envs/lunus \
    PYTHONPATH=/home/dev/workspace:/opt/md-workflows \
    PATH="/opt/micromamba/bin:/opt/micromamba/envs/lunus/bin:/usr/local/gromacs/bin:${PATH}"

RUN apt-get update && apt-get install -y --no-install-recommends \
        ${ACTL_PACKAGES} \
        bc \
        bzip2 \
        coreutils \
        libgomp1 \
    && rm -rf /var/lib/apt/lists/* \
    && apt-get clean \
    && mkdir -p /home/dev/.config /home/dev/.cache /home/dev/.local/share /home/dev/workspace /etc/zsh \
    && cat > /usr/local/share/actl-md-workflows-shell-init.sh <<'EOF'
# Keep the baked md-workflows/lunus environment active while letting ACTL's
# synced checkout at /home/dev/workspace override the baked package for edits.
if [ -d /opt/micromamba/envs/lunus/bin ]; then
  case ":${PATH}:" in
    *:/opt/micromamba/envs/lunus/bin:*) ;;
    *) PATH="/opt/micromamba/envs/lunus/bin:${PATH}" ;;
  esac
  export PATH
  CONDA_PREFIX=/opt/micromamba/envs/lunus
  export CONDA_PREFIX
fi

if [ -x /opt/micromamba/bin/micromamba ]; then
  case "${ZSH_VERSION:+zsh}${BASH_VERSION:+bash}" in
    zsh*) eval "$(/opt/micromamba/bin/micromamba shell hook --shell zsh 2>/dev/null)" || true ;;
    *bash*) eval "$(/opt/micromamba/bin/micromamba shell hook --shell bash 2>/dev/null)" || true ;;
  esac
fi

if [ -d /home/dev/workspace ]; then
  case ":${PYTHONPATH:-}:" in
    *:/home/dev/workspace:*) ;;
    *) PYTHONPATH="/home/dev/workspace${PYTHONPATH:+:${PYTHONPATH}}" ;;
  esac
fi
if [ -d /opt/md-workflows ]; then
  case ":${PYTHONPATH:-}:" in
    *:/opt/md-workflows:*) ;;
    *) PYTHONPATH="${PYTHONPATH:+${PYTHONPATH}:}/opt/md-workflows" ;;
  esac
fi
export PYTHONPATH

case "$-" in
  *i*)
    if [ -d /home/dev/workspace ]; then
      cd /home/dev/workspace || true
    fi
    ;;
esac
EOF
RUN chmod 0644 /usr/local/share/actl-md-workflows-shell-init.sh \
    && printf '\n# Astera md-workflows environment\n[ -r /usr/local/share/actl-md-workflows-shell-init.sh ] && . /usr/local/share/actl-md-workflows-shell-init.sh\n' >> /etc/bash.bashrc \
    && printf '\n# Astera md-workflows environment\n[ -r /usr/local/share/actl-md-workflows-shell-init.sh ] && . /usr/local/share/actl-md-workflows-shell-init.sh\n' >> /etc/zsh/zshrc \
    && for cmd in \
        md_workflows.mdmx gmx micromamba curl wget rsync tini vim nano emacs git zsh htop tmux ncdu ping dig; do \
          command -v "${cmd}" >/dev/null; \
        done

WORKDIR /home/dev
SHELL ["/bin/bash", "-c"]
CMD ["bash"]