Dockerfile.source

# Source mode: clone mdx2 at a specific commit and build from scratch.
# Slower — rebuilds the full conda environment from the commit's env.yaml,
# guaranteeing that dependencies match the mdx2 code. Use for development
# or testing unreleased changes.
ARG MDX2_COMMIT=main

FROM mambaorg/micromamba:1.5.5 AS micromamba_stage

FROM python:3.10-slim

RUN apt-get update && \
    apt-get install -y --no-install-recommends ca-certificates git && \
    rm -rf /var/lib/apt/lists/*

COPY --from=micromamba_stage /bin/micromamba /usr/local/bin/micromamba

ENV MAMBA_ROOT_PREFIX="/root/micromamba" \
    CONDA_PREFIX="/root/micromamba/envs/mdx2-dev" \
    PATH="/root/micromamba/envs/mdx2-dev/bin:/usr/local/bin:/opt/conda/bin:$PATH" \
    JUPYTER_PORT=8888

RUN mkdir -p /opt/conda

WORKDIR /home/dev

ARG MDX2_COMMIT
RUN git clone https://github.com/diff-use/mdx2.git /tmp/mdx2 && \
    cd /tmp/mdx2 && git checkout ${MDX2_COMMIT} && \
    cp /tmp/mdx2/env.yaml /home/dev/env.yaml

RUN micromamba create -f env.yaml -n mdx2-dev && \
    micromamba install -y -n mdx2-dev nexpy jupyterlab jupyterlab-h5web dials xia2 wget tar -c conda-forge && \
    micromamba clean --all --yes

RUN cp -r /tmp/mdx2/* . && rm -rf /tmp/mdx2

RUN micromamba run -n mdx2-dev pip install --no-cache-dir \
      git+https://github.com/FlexXBeamline/dials-extensions.git@963fe9e458a505a8443c988d45fb8dcb4532768f && \
    micromamba run -n mdx2-dev pip install --no-cache-dir -e . && \
    micromamba run -n mdx2-dev pip install --no-cache-dir jupyterhub jupyter-vscode-proxy prefect

COPY pyproject.toml /home/dev/mdx2-workflows/pyproject.toml
COPY mdx2_workflows/ /home/dev/mdx2-workflows/mdx2_workflows/
COPY prefect/ /home/dev/mdx2-workflows/prefect/

RUN micromamba run -n mdx2-dev pip install --no-cache-dir /home/dev/mdx2-workflows

EXPOSE 8880-8890