Build docker image based on aiida-prerequisites

.docker/my_init.d/configure-aiida.sh

@@ -0,0 +1,4 @@
+#!/bin/bash
+set -em
+
+su -c /opt/configure-aiida.sh $SYSTEM_USER

.docker/opt/configure-aiida.sh

@@ -0,0 +1,60 @@
+#!/bin/bash
+
+# This script is executed whenever the docker container is (re)started.
+
+# Debugging.
+set -x
+
+# Environment.
+reentry scan
+export SHELL=/bin/bash
+
+# Setup AiiDA autocompletion.
+grep _VERDI_COMPLETE .bash_profile &> /dev/null || echo 'eval "$(_VERDI_COMPLETE=source verdi)"' >> /home/$SYSTEM_USER/.bashrc
+
+# Check if user requested to set up AiiDA profile (and if it exists already)
+if [[ $SETUP_DEFAULT_PROFILE == true ]] && ! verdi profile show $PROFILE_NAME &> /dev/null; then
+    NEED_SETUP_PROFILE=true;
+else
+    NEED_SETUP_PROFILE=false;
+fi
+
+# Setup AiiDA profile if needed.
+if [[ $NEED_SETUP_PROFILE == true ]]; then
+
+    # Create AiiDA profile.
+    verdi quicksetup                           \
+        --non-interactive                      \
+        --profile "${PROFILE_NAME}"            \
+        --email "${USER_EMAIL}"                \
+        --first-name "${USER_FIRST_NAME}"      \
+        --last-name "${USER_LAST_NAME}"        \
+        --institution "${USER_INSTITUTION}"    \
+        --db-backend "${AIIDADB_BACKEND}"
+
+    # Setup and configure local computer.
+    computer_name=localhost
+    verdi computer show $computer_name || verdi computer setup \
+        --non-interactive                                      \
+        --label "${computer_name}"                             \
+        --description "${this computer}"                       \
+        --hostname "${computer_name}"                          \
+        --transport local                                      \
+        --scheduler direct                                     \
+        --work-dir /home/aiida/aiida_run/                      \
+        --mpirun-command "mpirun -np {tot_num_mpiprocs}"       \
+        --mpiprocs-per-machine 1 &&                            \
+    verdi computer configure local "${computer_name}"          \
+        --non-interactive                                      \
+        --safe-interval 0.0
+fi
+
+
+# Show the default profile
+verdi profile show || echo "The default profile is not set."
+
+# Migration will run for the default profile.
+verdi database migrate --force || echo "Database migration failed."
+
+# Daemon will start only if the database exists and is migrated to the latest version.
+verdi daemon start || echo "AiiDA daemon is not running."

.github/workflows/ci.yml

@@ -159,3 +159,30 @@ jobs:
       run: |
         verdi devel check-load-time
         .github/workflows/verdi.sh
+
+  docker:
+    runs-on: ubuntu-latest
+    timeout-minutes: 30
+
+    steps:
+    - uses: actions/checkout@v1
+
+    - name: Install docker
+      run: |
+        sudo apt-get update
+        sudo apt-get install apt-transport-https ca-certificates curl software-properties-common
+        curl -fsSL https://download.docker.com/linux/ubuntu/gpg | sudo apt-key add -
+        sudo add-apt-repository "deb [arch=amd64] https://download.docker.com/linux/ubuntu  $(lsb_release -cs)  stable"
+        sudo apt-get update
+        sudo apt-get install docker-ce
+
+    - name: Build the aiida-core image and run it
+      run: |
+        docker build -t aiida-core .
+        docker run -d aiida-core
+
+    - name: Check that default AiiDA profile was set up
+      run: |
+        export DOCKERID=`docker ps -qf 'ancestor=aiida-core'`
+        docker exec --tty $DOCKERID wait-for-services
+        docker exec --tty --user aiida $DOCKERID /bin/bash -l -c 'verdi profile show default'

Dockerfile

@@ -0,0 +1,25 @@
+FROM aiidateam/aiida-prerequisites:latest
+
+USER root
+
+ENV SETUP_DEFAULT_PROFILE true
+
+ENV PROFILE_NAME default
+ENV USER_EMAIL aiida@localhost
+ENV USER_FIRST_NAME Giuseppe
+ENV USER_LAST_NAME Verdi
+ENV USER_INSTITUTION Khedivial
+ENV AIIDADB_BACKEND django
+
+# Copy and install AiiDA
+COPY . aiida-core
+RUN pip install ./aiida-core
+
+# Configure aiida for the user
+COPY .docker/opt/configure-aiida.sh /opt/configure-aiida.sh
+COPY .docker/my_init.d/configure-aiida.sh /etc/my_init.d/40_configure-aiida.sh
+
+# Use phusion baseimage docker init system.
+CMD ["/sbin/my_init"]
+
+#EOF