[build] Add GitHub Actions workflow for Docker images (#66)

* Add GitHub Actions workflow for Docker images
* Batch Dependabot updates
* Make python3 default by installing python-is-python3
* update nodejs installation and silence w90 wget/tar
* Install Python dependencies via APT
* Backport linkify-it-py

---------

Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>

Author: hmenke

.github/dependabot.yml

@@ -0,0 +1,10 @@
+version: 2
+updates:
+  - package-ecosystem: "github-actions"
+    directory: "/"
+    schedule:
+      interval: "weekly"
+    groups:
+      batch:
+        patterns:
+          - "*"

.github/workflows/docker.yml

@@ -0,0 +1,57 @@
+name: Create and publish Docker images
+
+on:
+  push: { branches: [ unstable ] }
+  pull_request: { branches: [ unstable ] }
+  workflow_call:
+  workflow_dispatch:
+
+jobs:
+  build-and-push-image:
+    runs-on: ubuntu-latest
+    permissions:
+      contents: read
+      packages: write
+
+    strategy:
+      fail-fast: false
+      matrix:
+        include:
+        - name: github_ci
+        - name: openmpi
+
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v4
+
+      - name: Setup Docker buildx
+        uses: docker/setup-buildx-action@v3
+
+      - name: Log in to the Container registry
+        if: github.event_name != 'pull_request'
+        uses: docker/login-action@v3
+        with:
+          registry: ghcr.io
+          username: ${{ github.actor }}
+          password: ${{ secrets.GITHUB_TOKEN }}
+
+      - name: Extract metadata (tags, labels) for Docker
+        id: meta
+        uses: docker/metadata-action@v5
+        with:
+          images: ghcr.io/${{ github.repository }}_${{ matrix.name }}
+
+      - name: Build and push Docker image
+        uses: docker/build-push-action@v5
+        with:
+          context: ./Docker
+          file: ./Docker/${{ matrix.name }}_dockerfile
+          build-args: |
+            NCORES=2
+          # cache pkgs layer in dockerfile
+          no-cache-filters: pkgs
+          push: ${{ github.event_name != 'pull_request' }}
+          tags: ${{ steps.meta.outputs.tags }}
+          labels: ${{ steps.meta.outputs.labels }}
+          cache-from: type=gha,scope=${{ github.ref_name }}-${{ matrix.name }}
+          cache-to: type=gha,mode=max,scope=${{ github.ref_name }}-${{ matrix.name }}

Docker/github_ci_dockerfile

@@ -1,66 +1,78 @@
-FROM ubuntu:22.04
+FROM ubuntu:22.04 AS base
 
 RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y \
+      build-essential \
+      ca-certificates \
       cmake \
+      curl \
+      cython3 \
+      debhelper \
+      dh-python \
       g++-12 \
       gfortran-12 \
       git \
       hdf5-tools \
-      liblapack-dev \
       libboost-dev \
       libfftw3-dev \
-      libnfft3-dev \
       libgfortran5 \
       libgmp-dev \
       libhdf5-dev \
+      liblapack-dev \
+      libnfft3-dev \
+      libomp-dev \
       libopenmpi-dev \
-      cython3 \
+      libpython3-dev \
       openmpi-bin \
       openmpi-common \
       openmpi-doc \
+      openssl \
+      pandoc \
+      python-is-python3 \
+      python3-ase \
+      python3-decorator \
       python3-dev \
+      python3-jinja2 \
       python3-mako \
-      python3-numpy \
-      python3-scipy \
       python3-matplotlib \
+      python3-monty \
       python3-mpi4py \
-      python3-pip \
-      python3-sphinx \
+      python3-myst-parser \
       python3-nbsphinx \
-      python3-skimage \
       python3-notebook \
-      libpython3-dev \
-      curl \
-      ca-certificates \
-      openssl \
-      wget \
+      python3-numpy \
+      python3-pip \
+      python3-pytest \
+      python3-scipy \
+      python3-shapely \
+      python3-skimage \
+      python3-sphinx \
+      python3-sphinx-rtd-theme \
       rsync \
-      libomp-dev \
       sudo \
-      nodejs \
-      npm \
       && \
       apt-get autoremove --purge -y && \
       apt-get autoclean -y && \
       rm -rf /var/cache/apt/* /var/lib/apt/lists/*
 
-RUN pip3 install --no-cache-dir \
-    cython \
-    decorator \
-    pytest \
-    shapely \
-    monty \
-    mpi4py \
-    Jinja2 \
-    Mako \
-    ase \
-    tornado \
-    zmq \
-    tk  \
-    myst_parser \
-    sphinx_rtd_theme  \
-    linkify-it-py \
-    Pandoc
+# linkify-it-py (required by sphinx doc build) is not available in Ubuntu 22.04 as package
+# the following manually installs it and its only dependency uc-micro-py
+RUN mkdir -p /src && cd /src \
+ && curl -LOOO http://archive.ubuntu.com/ubuntu/pool/universe/u/uc-micro-py/uc-micro-py_1.0.1{-3.dsc,.orig.tar.xz,-3.debian.tar.xz} \
+ && dpkg-source -x uc-micro-py_1.0.1-3.dsc \
+ && cd uc-micro-py-1.0.1 \
+ && DEB_BUILD_OPTIONS=nocheck dpkg-buildpackage -b -d -uc -us \
+ && cd - \
+ && apt-get install ./python3-uc-micro_1.0.1-3_all.deb \
+ && curl -LOOO http://archive.ubuntu.com/ubuntu/pool/universe/l/linkify-it-py/linkify-it-py_2.0.0{-1.dsc,.orig.tar.gz,-1.debian.tar.xz} \
+ && dpkg-source -x linkify-it-py_2.0.0-1.dsc \
+ && cd linkify-it-py-2.0.0/ \
+ && DEB_BUILD_OPTIONS=nocheck dpkg-buildpackage -b -d -uc -us \
+ && cd - \
+ && apt-get install ./python3-linkify-it_2.0.0-1_all.deb \
+ && cd / && rm -rf /src
+
+# the above is cached by the github action workflow
+FROM base AS pkgs
 
 ENV OMP_NUM_THREADS=1
 ENV MKL_NUM_THREADS=1
@@ -81,6 +93,9 @@ ENV CPATH=/triqs/include:${CPATH} \
     LD_LIBRARY_PATH=/triqs/lib:${LD_LIBRARY_PATH} \
     PYTHONPATH=/triqs/lib/python3.10/site-packages:${PYTHONPATH} \
     CMAKE_PREFIX_PATH=/triqs/share/cmake:${CMAKE_PREFIX_PATH} \
+    CMAKE_BUILD_PARALLEL_LEVEL=${NCORES} \
+    CTEST_OUTPUT_ON_FAILURE=1 \
+    CTEST_PARALLEL_LEVEL=${NCORES} \
     TRIQS_ROOT=/triqs
 
 RUN cd /source && git clone -b unstable --depth 1 https://github.com/TRIQS/triqs \
@@ -121,6 +136,3 @@ RUN cd /source && git clone -b unstable --depth 1 https://github.com/TRIQS/maxen
 # remove source
 RUN cd / && rm -rf source
 
-# make python3 default
-RUN `ln -s /usr/bin/python3 /usr/bin/python`
-

Docker/jupyter_start.sh

@@ -1,4 +1,4 @@
 #!/bin/bash
 
-# start script for jupyterlab
-jupyter-lab --no-browser --port 8378 --ip=0.0.0.0 
+# start script for jupyter notebook
+jupyter notebook --no-browser --port 8378 --ip=0.0.0.0