Merge branch 'main' into feature/add-upfdata-input

.docker/cp2k-code.yml

@@ -2,7 +2,6 @@ label: cp2k
 computer: localhost
 description:
 default_calc_job_plugin: cp2k
-on_computer: True
 filepath_executable: /usr/bin/cp2k
 append_text:
 prepend_text:

.docker/opt/add-codes.sh → .docker/init/add-codes.sh

@@ -7,4 +7,4 @@ set -x
 export SHELL=/bin/bash
 
 # Install cp2k code.
-verdi code show cp2k@localhost || verdi code create core.code.installed --config /opt/aiida-cp2k/.docker/cp2k-code.yml --non-interactive
+verdi code show cp2k@localhost || verdi code create core.code.installed --config /home/aiida/aiida-cp2k/.docker/cp2k-code.yml --non-interactive

.docker/s6-rc.d/cp2k-code-setup/timeout-up

@@ -0,0 +1 @@
+0

.docker/s6-rc.d/cp2k-code-setup/type

@@ -0,0 +1 @@
+oneshot

.docker/s6-rc.d/cp2k-code-setup/up

@@ -0,0 +1,7 @@
+#!/command/execlineb -S0
+
+with-contenv
+
+foreground { s6-echo "Setting up CP2K code" }
+
+/etc/init/add-codes.sh

.github/workflows/ci.yml

@@ -1,13 +1,22 @@
 name: Continuous Integration
 
 on:
-  [push, pull_request]
+  push:
+      branches:
+          - main
+  pull_request:
 
 jobs:
 
   test-plugin:
 
     runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        aiida-version:
+          - '2.4.3'
+          - '2.5.1'
+
     timeout-minutes: 30
 
     steps:
@@ -35,6 +44,8 @@ jobs:
         tags: aiida_cp2k_test
         cache-from: type=local,src=/tmp/.buildx-cache
         cache-to: type=local,dest=/tmp/.buildx-cache-new
+        build-args: |
+          AIIDA_VERSION=${{ matrix.aiida-version }}
 
     # Temp fix
     # https://github.com/docker/build-push-action/issues/252
@@ -47,39 +58,18 @@ jobs:
     - name: Create container from aiida_cp2k_test image and test the plugin inside
       run: |
         export DOCKERID=`docker run -d aiida_cp2k_test`
-        docker exec --tty $DOCKERID wait-for-services
+        sleep 5
         docker logs $DOCKERID
         docker exec --tty --user aiida $DOCKERID /bin/bash -l -c 'aiida-pseudo install sssp -v 1.3 -x PBE -p efficiency'
-        docker exec --tty --user aiida $DOCKERID /bin/bash -l -c 'cd /opt/aiida-cp2k/ && py.test --cov aiida_cp2k --cov-append .'
+        docker exec --tty --user aiida $DOCKERID /bin/bash -l -c 'cd /home/aiida/aiida-cp2k/ && py.test --cov aiida_cp2k --cov-append .'
 
 
-  pre-commit:
-    runs-on: ubuntu-latest
-    timeout-minutes: 10
-    strategy:
-      matrix:
-        python-version: [3.8]
-    steps:
-    - uses: actions/checkout@v2
-    - name: Set up Python ${{ matrix.python-version }}
-      uses: actions/setup-python@v2
-      with:
-        python-version: ${{ matrix.python-version }}
-    - name: Install python dependencies
-      run: |
-        pip install --upgrade pip
-        pip install -e .[dev,docs]
-    - name: Run pre-commit
-      run: |
-        pre-commit install
-        pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )
-
   docs:
     runs-on: ubuntu-latest
     timeout-minutes: 10
     strategy:
       matrix:
-        python-version: [3.8]
+        python-version: [3.11]
     steps:
     - uses: actions/checkout@v2
     - name: Set up Python ${{ matrix.python-version }}

.pre-commit-config.yaml

@@ -1,7 +1,10 @@
 ---
+ci:
+    autoupdate_schedule: quarterly
+
 repos:
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.4.0
+    rev: v4.5.0
     hooks:
 
         - id: check-json
@@ -16,7 +19,7 @@ repos:
           exclude: *exclude_pre_commit_hooks
 
   - repo: https://github.com/psf/black
-    rev: 23.7.0
+    rev: 23.12.1
     hooks:
         - id: black
           language_version: python3 # Should be a command that runs python3.6+
@@ -29,19 +32,19 @@ repos:
           args: [--count, --show-source, --statistics]
 
   - repo: https://github.com/pycqa/isort
-    rev: 5.12.0
+    rev: 5.13.2
     hooks:
         - id: isort
           args: [--profile, black, --filter-files]
 
   - repo: https://github.com/asottile/pyupgrade
-    rev: v3.10.1
+    rev: v3.15.0
     hooks:
         - id: pyupgrade
           args: [--py37-plus]
 
   - repo: https://github.com/pre-commit/mirrors-mypy
-    rev: v1.5.1
+    rev: v1.8.0
     hooks:
         - id: mypy
           additional_dependencies:

Dockerfile

@@ -5,13 +5,15 @@
 # For further information on the license, see the LICENSE.txt file.           #
 ###############################################################################
 
-FROM aiidateam/aiida-core:2.1.2
+ARG AIIDA_VERSION=2.5.0
+
+FROM aiidateam/aiida-core-with-services:${AIIDA_VERSION}
 
 # To prevent the container to exit prematurely.
 ENV KILL_ALL_RPOCESSES_TIMEOUT=50
 
-WORKDIR /opt/
 
+USER root
 # Install statically linked CP2K which is a considerably newer release than Debian builtin.
 # The statically linked CP2K is a non-MPI binary, but we're running all tests with 1 MPI proc.
 RUN set -ex ; \
@@ -21,16 +23,15 @@ RUN set -ex ; \
   echo "1e6fccf901873ebe9c827f45fb29331f599772f6e6281e988d8956c7a3aa143c /usr/bin/cp2k" | sha256sum -c ; \
   chmod +x /usr/bin/cp2k
 
+USER aiida
 # Install aiida-cp2k plugin.
-COPY . aiida-cp2k
+COPY --chown="${SYSTEM_UID}:${SYSTEM_GID}" . /home/aiida/aiida-cp2k
 RUN pip install ./aiida-cp2k[dev,docs]
 
 # Install coverals.
 RUN pip install coveralls
 
 # Install the cp2k code.
-COPY .docker/opt/add-codes.sh /opt/
-COPY .docker/my_init.d/add-codes.sh /etc/my_init.d/50_add-codes.sh
-
-# Add PGSQL bin folder to PATH.
-COPY .docker/my_init.d/add-pgsql-bin-to-path.sh /etc/my_init.d/50_add-pgsql-bin-to-path.sh
+COPY .docker/init/add-codes.sh /etc/init/
+COPY .docker/s6-rc.d/cp2k-code-setup /etc/s6-overlay/s6-rc.d/cp2k-code-setup
+COPY .docker/user/cp2k-code-setup /etc/s6-overlay/s6-rc.d/user/contents.d/cp2k-code-setup

README.md

@@ -31,6 +31,8 @@ pip install -e .  # Also installs aiida, if missing (but not postgres/rabbitmq).
 
 ## For maintainers
 
+### Release
+
 To create a new release, clone the repository, install development dependencies with `pip install '.[dev]'`, and then execute `bumpver update --major/--minor/--patch`.
 This will:
 
@@ -43,6 +45,38 @@ Additional notes:
   - The release tag (e.g. a/b/rc) is determined from the last release.
     Use the `--tag` option to override the release tag.
 
+### Testing
+
+To run the tests, you need to have Docker installed in your system.
+Once this is done, you can build the Docker image with the following command:
+
+```bash
+docker build -t aiida_cp2k_test .
+```
+To test against another version of aiida-core, you can specify the build agrument `AIIDA_VERSION`:
+```bash
+docker build -t aiida_cp2k_test --build-arg AIIDA_VERSION=2.4.3 .
+```
+
+Then, you can launch the container:
+
+```bash
+DOCKERID=`docker run -d aiida_cp2k_test`
+```
+This will remeber the container ID in the variable `DOKERID`.
+You can then run the tests with the following command:
+
+```bash
+docker exec --tty --user aiida $DOCKERID /bin/bash -l -c 'cd /home/aiida/aiida-cp2k/ && pytest'
+```
+
+To enter the container for manual testing do:
+
+```bash
+docker exec -it --user aiida $DOCKERID bash
+```
+
+
 ## License
 
 MIT

aiida_cp2k/__init__.py

@@ -6,6 +6,6 @@
 ###############################################################################
 """The official AiiDA plugin for CP2K."""
 
-__version__ = "2.0.0"
+__version__ = "2.1.0b1"
 
 # EOF