Dockerfile

#
# Copyright The NOMAD Authors.
#
# This file is part of NOMAD. See https://nomad-lab.eu for further info.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
#     http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
# syntax=docker/dockerfile:1

# Comments are provided throughout this file to help you get started.
# If you need more help, visit the Dockerfile reference guide at
# https://docs.docker.com/engine/reference/builder/

FROM node:20 AS base_node
FROM python:3.12-slim AS base_python
# Keeps Python from buffering stdout and stderr to avoid situations where
# the application crashes without emitting any logs due to buffering.
ENV PYTHONUNBUFFERED=1
ENV PYTHONPATH="${PYTHONPATH}:/backend/"
ENV UV_SYSTEM_PYTHON=1

FROM base_python AS base_final

RUN apt-get update \
 && apt-get install --yes --quiet --no-install-recommends \
       libgomp1 \
       libmagic1 \
       curl \
       zip \
       unzip \
 && curl -fsSL https://deb.nodesource.com/setup_16.x | bash - \
 && apt-get install --yes --quiet --no-install-recommends \
       nodejs \
 && rm -rf /var/lib/apt/lists/* \
 && npm install -g configurable-http-proxy \
 && npm uninstall -g npm

FROM base_python AS base_builder

RUN apt-get update \
 && apt-get install --yes --quiet --no-install-recommends \
      libgomp1 \
      libmagic1 \
      file \
      gcc \
      build-essential \
      curl \
      zip \
      unzip \
      git \
 && rm -rf /var/lib/apt/lists/*

WORKDIR /app

# Install UV
COPY --from=ghcr.io/astral-sh/uv:0.4 /uv /bin/uv

# Python environment
COPY requirements.txt .

RUN uv pip install -q -r requirements.txt


FROM base_python AS dev_python

# Prevents Python from writing pyc files.
ENV PYTHONDONTWRITEBYTECODE=1

ENV RUNTIME=docker

WORKDIR /app

RUN apt-get update \
 && apt-get install --yes --quiet --no-install-recommends \
      libgomp1 \
      libmagic1 \
      file \
      gcc \
      build-essential \
      curl \
      zip \
      unzip \
      git \
 && rm -rf /var/lib/apt/lists/*

# Install UV
COPY --from=ghcr.io/astral-sh/uv:0.4 /uv /bin/uv

# Python environment
COPY requirements-dev.txt .

RUN uv pip install -r requirements-dev.txt

# ================================================================================
# Built the GUI in the gui build image
# ================================================================================

FROM base_node AS dev_node

WORKDIR /app/gui

ENV PATH=/app/node_modules/.bin:$PATH
ENV NODE_OPTIONS="--max_old_space_size=4096 --openssl-legacy-provider"

# Fetch and cache all (but only) the dependencies
COPY gui/yarn.lock gui/package.json ./

RUN yarn --network-timeout 1200000

# Artifact for running the tests
COPY tests/states/archives/dft.json  /app/tests/states/archives/dft.json

# Copy and build the application itself
COPY gui .
RUN echo "REACT_APP_BACKEND_URL=/fairdi/nomad/latest" > .env

FROM dev_node AS build_node

RUN yarn run build

FROM dev_python AS dev_package

WORKDIR /app

COPY docs ./docs
COPY examples ./examples
COPY nomad ./nomad
COPY scripts ./scripts
COPY tests ./tests
COPY .coveragerc \
     AUTHORS \
     LICENSE \
     MANIFEST.in \
     mkdocs.yml \
     pyproject.toml \
     pytest.ini \
     README.md \
     README.parsers.md \
     requirements.txt \
     setup.py \
     ./

# Files requiered for artifact generation/testing
COPY ops/docker-compose ./ops/docker-compose

# Build documentation with static version
RUN SETUPTOOLS_SCM_PRETEND_VERSION='0.0' uv pip install ".[parsing,infrastructure,dev]"

RUN ./scripts/generate_docs_artifacts.sh \
 && mkdocs build \
 && mkdir -p nomad/app/static/docs \
 && cp -r site/* nomad/app/static/docs

RUN RUN_DOCS_TEST=1 python -m pytest tests/app/test_app.py

COPY gui/tests/nomad.yaml ./gui/tests/nomad.yaml
COPY gui/tests/env.js ./gui/tests/env.js
COPY gui/tests/artifacts.js ./gui/tests/artifacts.js

# Copy the built gui code
COPY --from=build_node /app/gui/build nomad/app/static/gui

# Set up the version as a build argument (default: '0.0')
ARG SETUPTOOLS_SCM_PRETEND_VERSION='0.0'

# Re-install project with correct version
RUN uv pip install ".[parsing,infrastructure,dev]"

# Build the python source distribution package
RUN uv build --sdist


# ================================================================================
# We use slim for the final image
# ================================================================================
FROM base_builder AS builder

# install
COPY --from=dev_package /app/dist/nomad-lab-*.tar.gz .
RUN pip install nomad-lab-*.tar.gz

# Install default plugins. TODO: This can be removed once we have a proper
# distribution project.
COPY requirements-plugins.txt .
RUN uv pip install -r requirements-plugins.txt -c requirements.txt


# ================================================================================
# We use slim for the final image
# ================================================================================

FROM base_final AS final

WORKDIR /app

RUN useradd -u 1000 nomad

# transfer installed packages from the build stage
COPY --chown=nomad:1000 scripts/run.sh .
COPY --chown=nomad:1000 scripts/run-worker.sh .
COPY --chown=nomad:1000 nomad/jupyterhub_config.py ./nomad/jupyterhub_config.py

COPY --chown=nomad:1000 --from=dev_package /app/examples/data /app/examples/data
COPY --chown=nomad:1000 --from=builder /usr/local/lib/python3.12/site-packages /usr/local/lib/python3.12/site-packages
COPY --chown=nomad:1000 --from=builder /usr/local/share/jupyterhub /usr/local/share/jupyterhub
COPY --chown=nomad:1000 --from=builder /usr/local/share/jupyter /usr/local/share/jupyter
COPY --chown=nomad:1000 --from=builder /usr/local/bin/nomad /usr/local/bin/nomad
COPY --chown=nomad:1000 --from=builder /usr/local/bin/jupyter* /usr/local/bin/

RUN mkdir -p /app/.volumes/fs \
 && chown -R nomad:1000 /app \
 && chown -R nomad:1000 /usr/local/lib/python3.12/site-packages/nomad

# for attaching profiler to running processes
RUN echo "kernel.yama.ptrace_scope = 0" > /etc/sysctl.d/10-ptrace.conf

USER nomad

# The application ports
EXPOSE 8000
EXPOSE 9000

ENV PYTHONPATH=/app/plugins

VOLUME /app/.volumes/fs