Revise versioning and tagging.

.github/workflows/build_and_test_on_pr.yml

@@ -33,25 +33,37 @@ jobs:
               uses: docker/setup-buildx-action@v2
               with:
                   driver-opts: network=host
+            - name: Obtain Docker build args
+              id: meta_extra
+              run: |
+                  echo "::set-output name=build_args::$(./build.py docker-build-args --github-actions)"
             - name: Build aiida image
               uses: docker/build-push-action@v3
               with:
+                  # TODO: rename to stack/base
                   context: stack/aiida
                   tags: localhost:5000/aiidalab/aiida:latest
+                  build-args: |
+                      ${{ steps.meta_extra.outputs.build_args }}
                   push: true
             - name: Build aiidalab image
               uses: docker/build-push-action@v3
               with:
+                  # TODO: rename to stack/lab
                   context: stack/aiidalab
                   tags: aiidalab/aiidalab:latest
                   load: true
                   build-args: |
-                      BASE_IMAGE=localhost:5000/aiidalab/aiida:latest
+                      ${{ steps.meta_extra.outputs.build_args }}
+                      BASE_IMAGE=localhost:5000/aiidalab/aiida
+                      VERSION=latest
             - uses: actions/setup-python@v4
               with:
                   python-version: '3.10'
                   cache: pip # caching pip dependencies
             - run: pip install -r tests/requirements.txt
             - name: Run tests
+              env:
+                  AIIDALAB_IMAGE: 'aiidalab/aiidalab:latest'
               run: |
                   pytest -v

.github/workflows/release_image.yml

@@ -8,6 +8,7 @@ on:
         branches:
             - master
             - develop
+            - refactor-into-stack  # DEBUG
         tags:
             - v[0-9]+.[0-9]+.[0-9]+*
 
@@ -20,6 +21,13 @@ jobs:
 
         steps:
             - uses: actions/checkout@v2
+            - name: Install Conda environment from environment.yml
+              uses: mamba-org/provision-with-micromamba@v12
+            - name: Docker meta exta
+              id: meta_extra
+              run: |
+                  echo "::set-output name=tags::$(./build.py tags --github-actions)"
+                  echo "::set-output name=build_args::$(./build.py docker-build-args --github-actions)"
             - name: Docker meta
               id: meta
               uses: docker/metadata-action@v4
@@ -28,19 +36,33 @@ jobs:
                   tags: |
                       type=ref,event=branch
                       type=pep440,pattern={{version}}
+                      ${{ steps.meta_extra.outputs.tags }}
             - name: Set up QEMU
-              uses: docker/setup-qemu-action@v1
+              uses: docker/setup-qemu-action@v2
             - name: Set up Docker Buildx
-              uses: docker/setup-buildx-action@v1
-            - name: Login to DockerHub
-              uses: docker/login-action@v1
+              uses: docker/setup-buildx-action@v2
+            # - name: Login to DockerHub
+            #   uses: docker/login-action@v1
+            #   with:
+            #       username: ${{ secrets.DOCKER_USERNAME }}
+            #       password: ${{ secrets.DOCKER_PASSWORD }}
+            - name: Build and push aiida image
+              uses: docker/build-push-action@v3
               with:
-                  username: ${{ secrets.DOCKER_USERNAME }}
-                  password: ${{ secrets.DOCKER_PASSWORD }}
-            - name: Build and push
-              id: docker_build
-              uses: docker/build-push-action@v2
-              with:
-                  push: true
+                  context: stack/aiida
+                # push: true
+                  tags: ${{ steps.meta.outputs.tags }}
                   platforms: linux/amd64, linux/arm64
+                  build-args: |
+                      ${{ steps.meta_extra.outputs.build_args }}
+                      BASE_IMAGE=localhost:5000/aiidalab/aiida
+                      VERSION=latest
+            - name: Build and push aiidalab image
+              uses: docker/build-push-action@v3
+              with:
+                  context: stack/aiidalab
+                # push: true
                   tags: ${{ steps.meta.outputs.tags }}
+                  platforms: linux/amd64, linux/arm64
+                  build-args: |
+                      ${{ steps.meta_extra.outputs.build_args }}

.pre-commit-config.yaml

@@ -16,6 +16,7 @@ repos:
       rev: 0.2.2
       hooks:
           - id: yamlfmt
+            args: [--preserve-quotes]
 
     - repo: https://github.com/sirosen/check-jsonschema
       rev: 0.17.0

build.py

@@ -0,0 +1,63 @@
+#!/usr/bin/env python
+from pathlib import Path
+
+import click
+from yaml import SafeLoader, load
+
+BUILD_CONFIG = load(Path("build.yml").read_text(), Loader=SafeLoader)
+
+
+def get_organization():
+    return BUILD_CONFIG["organization"]
+
+
+def get_version():
+    return BUILD_CONFIG["version"]
+
+
+def get_tags():
+    yield BUILD_CONFIG["version"]  # The version of the stack.
+    # The versions of dependencies:
+    for name, version in BUILD_CONFIG["versions"].items():
+        yield f"{name}-{version}"
+
+
+def get_docker_build_args():
+    yield f"VERSION={BUILD_CONFIG['version']}"
+    for name, version in BUILD_CONFIG["versions"].items():
+        yield f"{name.upper()}_VERSION={version}"
+
+
+@click.group()
+def cli():
+    pass
+
+
+@cli.command()
+@click.option(
+    "--github-actions",
+    is_flag=True,
+    help="Output tags in a format convenient for GitHub actions.",
+)
+def tags(github_actions):
+    if github_actions:
+        click.echo(r"%0A".join(get_tags()))
+    else:
+        click.echo("\n".join(get_tags()))
+
+
+@cli.command()
+@click.option(
+    "--github-actions",
+    is_flag=True,
+    help="Output tags in a format convenient for GitHub actions.",
+)
+def docker_build_args(github_actions):
+    if github_actions:
+        click.echo(r"%0A".join(get_docker_build_args()))
+    else:
+        click.echo(" ".join(f"--build-arg {arg}" for arg in get_docker_build_args()))
+
+
+if __name__ == "__main__":
+    cli()

build.yml

@@ -0,0 +1,6 @@
+---
+organization: aiidalab
+version: '2022.1001'
+versions:
+    python: '3.9.4'
+    aiida: '2.0.0'

bumpver.toml

@@ -0,0 +1,21 @@
+[bumpver]
+current_version = "2022.1001"
+version_pattern = "YYYY.BUILD[-TAG]"
+commit_message = "Bump version {old_version} -> {new_version}."
+commit = true
+tag = false
+push = false
+
+[bumpver.file_patterns]
+"build.yml" = [
+    "version: '{version}'"
+]
+"bumpver.toml" = [
+    'current_version = "{version}"',
+]
+"docker-compose.yml" = [
+    "aiidalab/aiidalab:{version}"
+]
+"stack/aiidalab/Dockerfile" = [
+    'ARG VERSION={version}'
+]

docker-compose.yml

@@ -20,7 +20,7 @@ services:
             - aiida-rmq-data:/var/lib/rabbitmq/
 
     aiidalab:
-        image: aiidalab/aiidalab:latest
+        image: ${AIIDALAB_IMAGE:-aiidalab/aiidalab:2022.1001}
         environment:
             RMQHOST: messaging
             TZ: Europe/Zurich

dodo.py

@@ -1,24 +1,33 @@
 from pathlib import Path
 
-ORG = "aiidalab"
-VER = "latest"
+from build import get_docker_build_args, get_organization, get_tags, get_version
 
 DOIT_CONFIG = {"default_tasks": ["build"]}
 
 
 def task_build():
     """Build all docker images."""
 
-    contexts = [p.parent for p in Path("stack").glob("*/Dockerfile")]
+    contexts = [p.parent for p in sorted(Path("stack").glob("*/Dockerfile"))]
+    organization = get_organization()
+    version = get_version()  # The version of the stack.
 
     for context in contexts:
-        image = f"{ORG}/{context.name}:{VER}"
+        image = f"{organization}/{context.name}"
 
-        deps = [p for p in context.glob("**/*") if p.is_file()]
+        build_action = ["docker", "build"]
+        build_action.extend([f"-t {image}:{tag}" for tag in get_tags()])
+        build_action.extend(f"--build-arg {arg}" for arg in get_docker_build_args())
+        build_action.append(str(context))
+        build_action = " ".join(build_action)
+
+        deps = ["build.yml", "build.py"] + [
+            p for p in context.glob("**/*") if p.is_file()
+        ]
 
         yield {
-            "name": image,
-            "actions": [f"docker build -t {image} {context}"],
+            "name": f"{image}:{version}",
+            "actions": [build_action],
             "file_dep": deps,
             "verbosity": 2,
         }

stack/aiida/Dockerfile

@@ -1,26 +1,32 @@
-FROM jupyter/minimal-notebook:python-3.9.12
+ARG PYTHON_VERSION=3.9.12
+FROM jupyter/minimal-notebook:python-${PYTHON_VERSION}
 
 LABEL maintainer="AiiDAlab Team <aiidalab@materialscloud.org>"
 
+ARG AIIDA_VERSION=2.0.1
+
 USER root
 WORKDIR /opt/
 
 # Install the shared requirements.
 COPY requirements.txt .
 RUN mamba install --yes \
-     --file requirements.txt && \
-     mamba clean -all -f -y && \
+     aiida-core=${AIIDA_VERSION} \
+     --file requirements.txt \
+     && mamba clean --all -f -y && \
      fix-permissions "${CONDA_DIR}" && \
      fix-permissions "/home/${NB_USER}"
 
+
 # Pin shared requirements in the base environemnt.
 RUN cat requirements.txt | xargs -I{} conda config --system --add pinned_packages {}
 
 # Configure pip to use requirements file as constraints file.
 ENV PIP_CONSTRAINT=/opt/requirements.txt
 
 # Enable verdi autocompletion.
-RUN echo 'eval "$(_VERDI_COMPLETE=source verdi)"' >> "${CONDA_DIR}/etc/conda/activate.d/activate_aiida_autocompletion.sh" && \
+RUN mkdir -p "${CONDA_DIR}/etc/conda/activate.d" && \
+     echo 'eval "$(_VERDI_COMPLETE=source verdi)"' >> "${CONDA_DIR}/etc/conda/activate.d/activate_aiida_autocompletion.sh" && \
      chmod +x "${CONDA_DIR}/etc/conda/activate.d/activate_aiida_autocompletion.sh" && \
      fix-permissions "${CONDA_DIR}"
 

stack/aiidalab/Dockerfile

@@ -1,6 +1,6 @@
-# TODO: use proper base tag
-ARG BASE_IMAGE=aiidalab/aiida:latest
-FROM ${BASE_IMAGE}
+ARG BASE_IMAGE=aiidalab/aiida
+ARG VERSION=2022.1001
+FROM ${BASE_IMAGE}:${VERSION}
 
 LABEL maintainer="AiiDAlab Team <aiidalab@materialscloud.org>"