diff --git a/.docker/README.md b/.docker/README.md
new file mode 100644
index 0000000000..c3a8f2caf1
--- /dev/null
+++ b/.docker/README.md
@@ -0,0 +1,21 @@
+# AiiDA docker stacks
+
+### Build images locally
+
+To build the images, run `docker buildx bake -f build.json -f docker-bake.hcl --load` (tested with *docker buildx* version v0.8.2).
+
+The build system will attempt to detect the local architecture and automatically build images for it (tested with amd64 and arm64).
+You can also specify a custom platform with the `--platform`, example: `docker buildx bake -f build.json -f docker-bake.hcl --set *.platform=linux/amd64 --load`.
+
+### Test the build images locally
+
+Run
+
+```bash
+TAG=newly-baked python -m pytest -s tests
+```
+
+### Trigger a build on ghcr.io and dockerhub
+
+Only the PR open to the organization repository will trigger a build on ghcr.io.
+Push to dockerhub is triggered when making a release on github.
diff --git a/.docker/aiida-core-base/Dockerfile b/.docker/aiida-core-base/Dockerfile
new file mode 100644
index 0000000000..17307203ec
--- /dev/null
+++ b/.docker/aiida-core-base/Dockerfile
@@ -0,0 +1,174 @@
+# syntax=docker/dockerfile:1
+
+# Inspired by jupyter's docker-stacks-fundation image:
+# https://github.com/jupyter/docker-stacks/blob/main/docker-stacks-foundation/Dockerfile
+
+ARG BASE=ubuntu:22.04
+
+FROM $BASE
+
+LABEL maintainer="AiiDA Team <developers@aiida.net>"
+
+ARG SYSTEM_USER="aiida"
+ARG SYSTEM_UID="1000"
+ARG SYSTEM_GID="100"
+
+
+# Fix: https://github.com/hadolint/hadolint/wiki/DL4006
+# Fix: https://github.com/koalaman/shellcheck/wiki/SC3014
+SHELL ["/bin/bash", "-o", "pipefail", "-c"]
+
+USER root
+
+ENV SYSTEM_USER="${SYSTEM_USER}"
+
+# Install all OS dependencies for notebook server that starts but lacks all
+# features (e.g., download as all possible file formats)
+ENV DEBIAN_FRONTEND noninteractive
+RUN apt-get update --yes && \
+    # - apt-get upgrade is run to patch known vulnerabilities in apt-get packages as
+    #   the ubuntu base image is rebuilt too seldom sometimes (less than once a month)
+    apt-get upgrade --yes && \
+    apt-get install --yes --no-install-recommends \
+    # - bzip2 is necessary to extract the micromamba executable.
+    bzip2 \
+    # - xz-utils is necessary to extract the s6-overlay.
+    xz-utils \
+    ca-certificates \
+    locales \
+    sudo \
+    # development tools
+    git \
+    openssh-client \
+    vim \
+    # the gcc compiler need to build some python packages e.g. psutil and pymatgen
+    build-essential \
+    wget && \
+    apt-get clean && rm -rf /var/lib/apt/lists/* && \
+    echo "en_US.UTF-8 UTF-8" > /etc/locale.gen && \
+    locale-gen
+
+# Install s6-overlay to handle startup and shutdown of services
+ARG S6_OVERLAY_VERSION=3.1.5.0
+RUN wget --progress=dot:giga -O /tmp/s6-overlay-noarch.tar.xz \
+        "https://github.com/just-containers/s6-overlay/releases/download/v${S6_OVERLAY_VERSION}/s6-overlay-noarch.tar.xz" && \
+    tar -C / -Jxpf /tmp/s6-overlay-noarch.tar.xz && \
+    rm /tmp/s6-overlay-noarch.tar.xz
+
+RUN set -x && \
+    arch=$(uname -m) && \
+    wget --progress=dot:giga -O /tmp/s6-overlay-binary.tar.xz \
+        "https://github.com/just-containers/s6-overlay/releases/download/v${S6_OVERLAY_VERSION}/s6-overlay-${arch}.tar.xz" && \
+    tar -C / -Jxpf /tmp/s6-overlay-binary.tar.xz && \
+    rm /tmp/s6-overlay-binary.tar.xz
+
+# Configure environment
+ENV CONDA_DIR=/opt/conda \
+    SHELL=/bin/bash \
+    SYSTEM_USER="${SYSTEM_USER}" \
+    SYSTEM_UID=${SYSTEM_UID} \
+    SYSTEM_GID=${SYSTEM_GID} \
+    LC_ALL=en_US.UTF-8 \
+    LANG=en_US.UTF-8 \
+    LANGUAGE=en_US.UTF-8
+ENV PATH="${CONDA_DIR}/bin:${PATH}" \
+    HOME="/home/${SYSTEM_USER}"
+
+
+# Copy a script that we will use to correct permissions after running certain commands
+COPY fix-permissions /usr/local/bin/fix-permissions
+RUN chmod a+rx /usr/local/bin/fix-permissions
+
+# Enable prompt color in the skeleton .bashrc before creating the default SYSTEM_USER
+# hadolint ignore=SC2016
+RUN sed -i 's/^#force_color_prompt=yes/force_color_prompt=yes/' /etc/skel/.bashrc && \
+   # Add call to conda init script see https://stackoverflow.com/a/58081608/4413446
+   echo 'eval "$(command conda shell.bash hook 2> /dev/null)"' >> /etc/skel/.bashrc
+
+# Create SYSTEM_USER with name jovyan user with UID=1000 and in the 'users' group
+# and make sure these dirs are writable by the `users` group.
+RUN echo "auth requisite pam_deny.so" >> /etc/pam.d/su && \
+    sed -i.bak -e 's/^%admin/#%admin/' /etc/sudoers && \
+    sed -i.bak -e 's/^%sudo/#%sudo/' /etc/sudoers && \
+    useradd -l -m -s /bin/bash -N -u "${SYSTEM_UID}" "${SYSTEM_USER}" && \
+    mkdir -p "${CONDA_DIR}" && \
+    chown "${SYSTEM_USER}:${SYSTEM_GID}" "${CONDA_DIR}" && \
+    chmod g+w /etc/passwd && \
+    fix-permissions "${HOME}" && \
+    fix-permissions "${CONDA_DIR}"
+
+USER ${SYSTEM_UID}
+
+# Pin python version here
+ARG PYTHON_VERSION
+
+# Download and install Micromamba, and initialize Conda prefix.
+#   <https://github.com/mamba-org/mamba#micromamba>
+#   Similar projects using Micromamba:
+#     - Micromamba-Docker: <https://github.com/mamba-org/micromamba-docker>
+#     - repo2docker: <https://github.com/jupyterhub/repo2docker>
+# Install Python, Mamba and jupyter_core
+# Cleanup temporary files and remove Micromamba
+# Correct permissions
+# Do all this in a single RUN command to avoid duplicating all of the
+# files across image layers when the permissions change
+COPY --chown="${SYSTEM_UID}:${SYSTEM_GID}" initial-condarc "${CONDA_DIR}/.condarc"
+WORKDIR /tmp
+RUN set -x && \
+    arch=$(uname -m) && \
+    if [ "${arch}" = "x86_64" ]; then \
+        # Should be simpler, see <https://github.com/mamba-org/mamba/issues/1437>
+        arch="64"; \
+    fi && \
+    wget --progress=dot:giga -O /tmp/micromamba.tar.bz2 \
+        "https://micromamba.snakepit.net/api/micromamba/linux-${arch}/latest" && \
+    tar -xvjf /tmp/micromamba.tar.bz2 --strip-components=1 bin/micromamba && \
+    rm /tmp/micromamba.tar.bz2 && \
+    PYTHON_SPECIFIER="python=${PYTHON_VERSION}" && \
+    if [[ "${PYTHON_VERSION}" == "default" ]]; then PYTHON_SPECIFIER="python"; fi && \
+    # Install the packages
+    ./micromamba install \
+        --root-prefix="${CONDA_DIR}" \
+        --prefix="${CONDA_DIR}" \
+        --yes \
+        "${PYTHON_SPECIFIER}" \
+        'mamba' && \
+    rm micromamba && \
+    # Pin major.minor version of python
+    mamba list python | grep '^python ' | tr -s ' ' | cut -d ' ' -f 1,2 >> "${CONDA_DIR}/conda-meta/pinned" && \
+    mamba clean --all -f -y && \
+    fix-permissions "${CONDA_DIR}" && \
+    fix-permissions "/home/${SYSTEM_USER}"
+
+# Add ~/.local/bin to PATH where the dependencies get installed via pip
+# This require the package installed with `--user` flag in pip
+ENV PATH=${PATH}:/home/${NB_USER}/.local/bin
+
+# Switch to root to install AiiDA and set AiiDA as service
+# Install AiiDA from source code
+USER root
+COPY --from=src . /tmp/aiida-core
+RUN pip install /tmp/aiida-core --no-cache-dir && \
+    rm -rf /tmp/aiida-core
+
+# Enable verdi autocompletion.
+RUN mkdir -p "${CONDA_DIR}/etc/conda/activate.d" && \
+     echo 'eval "$(_VERDI_COMPLETE=bash_source verdi)"' >> "${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}"
+
+# COPY AiiDA profile configuration for profile setup init script
+COPY --chown="${SYSTEM_UID}:${SYSTEM_GID}" s6-assets/config-quick-setup.yaml "/aiida/assets/config-quick-setup.yaml"
+COPY s6-assets/s6-rc.d /etc/s6-overlay/s6-rc.d
+COPY s6-assets/init /etc/init
+
+# Otherwise will stuck on oneshot services
+# https://github.com/just-containers/s6-overlay/issues/467
+ENV S6_CMD_WAIT_FOR_SERVICES_MAXTIME=0
+
+# Switch back to USER aiida to avoid accidental container runs as root
+USER ${SYSTEM_UID}
+
+ENTRYPOINT ["/init"]
+
+WORKDIR "${HOME}"
diff --git a/.docker/aiida-core-base/fix-permissions b/.docker/aiida-core-base/fix-permissions
new file mode 100644
index 0000000000..840173c605
--- /dev/null
+++ b/.docker/aiida-core-base/fix-permissions
@@ -0,0 +1,35 @@
+#!/bin/bash
+# This is brought from jupyter docker-stacks:
+# https://github.com/jupyter/docker-stacks/blob/main/docker-stacks-foundation/fix-permissions
+# set permissions on a directory
+# after any installation, if a directory needs to be (human) user-writable,
+# run this script on it.
+# It will make everything in the directory owned by the group ${SYSTEM_GID}
+# and writable by that group.
+
+# uses find to avoid touching files that already have the right permissions,
+# which would cause massive image explosion
+
+# right permissions are:
+# group=${SYSEM_GID}
+# AND permissions include group rwX (directory-execute)
+# AND directories have setuid,setgid bits set
+
+set -e
+
+for d in "$@"; do
+    find "${d}" \
+        ! \( \
+            -group "${SYSTEM_GID}" \
+            -a -perm -g+rwX \
+        \) \
+        -exec chgrp "${SYSTEM_GID}" -- {} \+ \
+        -exec chmod g+rwX -- {} \+
+    # setuid, setgid *on directories only*
+    find "${d}" \
+        \( \
+            -type d \
+            -a ! -perm -6000 \
+        \) \
+        -exec chmod +6000 -- {} \+
+done
diff --git a/.docker/aiida-core-base/initial-condarc b/.docker/aiida-core-base/initial-condarc
new file mode 100644
index 0000000000..383aad3cb0
--- /dev/null
+++ b/.docker/aiida-core-base/initial-condarc
@@ -0,0 +1,6 @@
+# Conda configuration see https://conda.io/projects/conda/en/latest/configuration.html
+
+auto_update_conda: false
+show_channel_urls: true
+channels:
+  - conda-forge
diff --git a/.docker/aiida-core-base/s6-assets/config-quick-setup.yaml b/.docker/aiida-core-base/s6-assets/config-quick-setup.yaml
new file mode 100644
index 0000000000..f910069e1d
--- /dev/null
+++ b/.docker/aiida-core-base/s6-assets/config-quick-setup.yaml
@@ -0,0 +1,15 @@
+---
+db_engine: postgresql_psycopg2
+db_backend: core.psql_dos
+db_host: database
+db_port: 5432
+su_db_username: postgres
+su_db_password: password
+su_db_name: template1
+db_name: aiida_db
+db_username: aiida
+db_password: password
+broker_host: messaging
+broker_port: 5672
+broker_username: guest
+broker_password: guest
diff --git a/.docker/opt/configure-aiida.sh b/.docker/aiida-core-base/s6-assets/init/aiida-prepare.sh
similarity index 56%
rename from .docker/opt/configure-aiida.sh
rename to .docker/aiida-core-base/s6-assets/init/aiida-prepare.sh
index 92aa3ab45d..690ebff536 100755
--- a/.docker/opt/configure-aiida.sh
+++ b/.docker/aiida-core-base/s6-assets/init/aiida-prepare.sh
@@ -2,17 +2,20 @@
 
 # This script is executed whenever the docker container is (re)started.
 
-# Debugging.
-set -x
-
 # Environment.
 export SHELL=/bin/bash
 
-# Setup AiiDA autocompletion.
-grep _VERDI_COMPLETE /home/${SYSTEM_USER}/.bashrc &> /dev/null || echo 'eval "$(_VERDI_COMPLETE=source verdi)"' >> /home/${SYSTEM_USER}/.bashrc
+# Configure AiiDA.
+export SETUP_DEFAULT_AIIDA_PROFILE=true
+export AIIDA_PROFILE_NAME=default
+export AIIDA_USER_EMAIL=aiida@localhost
+export AIIDA_USER_FIRST_NAME=Giuseppe
+export AIIDA_USER_LAST_NAME=Verdi
+export AIIDA_USER_INSTITUTION=Khedivial
+export AIIDA_PROFILE_PATH=/aiida/assets/config-quick-setup.yaml
 
 # 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
+if [[ ${SETUP_DEFAULT_AIIDA_PROFILE} == true ]] && ! verdi profile show ${AIIDA_PROFILE_NAME} &> /dev/null; then
     NEED_SETUP_PROFILE=true;
 else
     NEED_SETUP_PROFILE=false;
@@ -22,15 +25,23 @@ fi
 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 "${USER_INSTITUTION}"    \
-        --db-host "${DB_HOST:localhost}"    \
-        --broker-host "${BROKER_HOST:localhost}"
+    verdi quicksetup              \
+        --non-interactive                            \
+        --profile "${AIIDA_PROFILE_NAME}"            \
+        --email "${AIIDA_USER_EMAIL}"                \
+        --first-name "${AIIDA_USER_FIRST_NAME}"      \
+        --last-name "${AIIDA_USER_LAST_NAME}"        \
+        --institution "${AIIDA_USER_INSTITUTION}"    \
+        --config "${AIIDA_PROFILE_PATH}"
+
+    # Supress verdi version warning because we are using a development version
+    verdi config set warnings.development_version False
+
+    # Supress rabbitmq version warning
+    # If it is built using RMQ version > 3.8.15 (as we did for the `aiida-core` image) which has the issue as described in
+    # https://github.com/aiidateam/aiida-core/wiki/RabbitMQ-version-to-use
+    # We explicitly set consumer_timeout to 100 hours in /etc/rabbitmq/rabbitmq.conf
+    verdi config set warnings.rabbitmq_version False
 
     # Setup and configure local computer.
     computer_name=localhost
@@ -52,18 +63,18 @@ if [[ ${NEED_SETUP_PROFILE} == true ]]; then
       exit 1
     fi
 
-    verdi computer show ${computer_name} || verdi computer setup   \
-        --non-interactive                                          \
-        --label "${computer_name}"                                 \
-        --description "this computer"                              \
-        --hostname "${computer_name}"                              \
+    verdi computer show ${computer_name} &> /dev/null || verdi computer setup \
+        --non-interactive                                               \
+        --label "${computer_name}"                                      \
+        --description "container computer"                                   \
+        --hostname "${computer_name}"                                   \
         --transport core.local                                          \
-        --scheduler core.direct                                    \
-        --work-dir /home/aiida/aiida_run/                          \
-        --mpirun-command "mpirun -np {tot_num_mpiprocs}"           \
-        --mpiprocs-per-machine ${LOCALHOST_MPI_PROCS_PER_MACHINE} && \
-    verdi computer configure core.local "${computer_name}"              \
-        --non-interactive                                          \
+        --scheduler core.direct                                         \
+        --work-dir /home/${SYSTEM_USER}/aiida_run/                          \
+        --mpirun-command "mpirun -np {tot_num_mpiprocs}"                \
+        --mpiprocs-per-machine ${LOCALHOST_MPI_PROCS_PER_MACHINE} &&    \
+    verdi computer configure core.local "${computer_name}" \
+        --non-interactive                                               \
         --safe-interval 0.0
 fi
 
@@ -71,20 +82,5 @@ fi
 # Show the default profile
 verdi profile show || echo "The default profile is not set."
 
-# Make sure that the daemon is not running, otherwise the migration will abort.
-verdi daemon stop
-
 # Migration will run for the default profile.
-verdi storage migrate --force || echo "Database migration failed."
-
-# Supress rabbitmq version warning for arm64 since
-# the it build using latest version rabbitmq from apt install
-# We explicitly set consumer_timeout to 100 hours in /etc/rabbitmq/rabbitmq.conf
-export ARCH=`uname -m`
-if [ "$ARCH" = "aarch64" ]; then \
-    verdi config set warnings.rabbitmq_version False
-fi
-
-
-# Daemon will start only if the database exists and is migrated to the latest version.
-verdi daemon start || echo "AiiDA daemon is not running."
+verdi storage migrate --force
diff --git a/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-daemon-start/dependencies.d/aiida-prepare b/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-daemon-start/dependencies.d/aiida-prepare
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-daemon-start/dependencies.d/base b/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-daemon-start/dependencies.d/base
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-daemon-start/down b/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-daemon-start/down
new file mode 100644
index 0000000000..b8a14495ad
--- /dev/null
+++ b/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-daemon-start/down
@@ -0,0 +1 @@
+verdi daemon stop
diff --git a/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-daemon-start/timeout-up b/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-daemon-start/timeout-up
new file mode 100644
index 0000000000..573541ac97
--- /dev/null
+++ b/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-daemon-start/timeout-up
@@ -0,0 +1 @@
+0
diff --git a/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-daemon-start/type b/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-daemon-start/type
new file mode 100644
index 0000000000..bdd22a1850
--- /dev/null
+++ b/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-daemon-start/type
@@ -0,0 +1 @@
+oneshot
diff --git a/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-daemon-start/up b/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-daemon-start/up
new file mode 100644
index 0000000000..12f199a2b3
--- /dev/null
+++ b/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-daemon-start/up
@@ -0,0 +1,3 @@
+#!/command/execlineb -S0
+
+verdi daemon start
diff --git a/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-prepare/dependencies.d/base b/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-prepare/dependencies.d/base
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-prepare/timeout-up b/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-prepare/timeout-up
new file mode 100644
index 0000000000..573541ac97
--- /dev/null
+++ b/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-prepare/timeout-up
@@ -0,0 +1 @@
+0
diff --git a/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-prepare/type b/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-prepare/type
new file mode 100644
index 0000000000..bdd22a1850
--- /dev/null
+++ b/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-prepare/type
@@ -0,0 +1 @@
+oneshot
diff --git a/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-prepare/up b/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-prepare/up
new file mode 100644
index 0000000000..60e82d7e43
--- /dev/null
+++ b/.docker/aiida-core-base/s6-assets/s6-rc.d/aiida-prepare/up
@@ -0,0 +1,4 @@
+#!/command/execlineb -S0
+
+foreground { s6-echo "Calling /etc/init/aiida-prepare" }
+/etc/init/aiida-prepare.sh
diff --git a/.docker/aiida-core-base/s6-assets/s6-rc.d/user/contents.d/aiida-daemon-start b/.docker/aiida-core-base/s6-assets/s6-rc.d/user/contents.d/aiida-daemon-start
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/.docker/aiida-core-base/s6-assets/s6-rc.d/user/contents.d/aiida-prepare b/.docker/aiida-core-base/s6-assets/s6-rc.d/user/contents.d/aiida-prepare
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/.docker/aiida-core-with-services/Dockerfile b/.docker/aiida-core-with-services/Dockerfile
new file mode 100644
index 0000000000..896645d549
--- /dev/null
+++ b/.docker/aiida-core-with-services/Dockerfile
@@ -0,0 +1,42 @@
+# syntax=docker/dockerfile:1
+FROM aiida-core-base
+
+LABEL maintainer="AiiDA Team <developers@aiida.net>"
+
+USER root
+WORKDIR /opt/
+
+ARG PGSQL_VERSION
+ARG RMQ_VERSION
+
+ENV PGSQL_VERSION=${PGSQL_VERSION}
+ENV RMQ_VERSION=${RMQ_VERSION}
+
+RUN mamba install --yes \
+     --channel conda-forge \
+     postgresql=${PGSQL_VERSION} && \
+     mamba clean --all -f -y && \
+     fix-permissions "${CONDA_DIR}" && \
+     fix-permissions "/home/${SYSTEM_USER}"
+
+# Install erlang.
+RUN apt-get update --yes && \
+     apt-get install --yes --no-install-recommends \
+     erlang \
+     xz-utils && \
+     apt-get clean && rm -rf /var/lib/apt/lists/* && \
+     # Install rabbitmq.
+     wget -c --no-check-certificate https://github.com/rabbitmq/rabbitmq-server/releases/download/v${RMQ_VERSION}/rabbitmq-server-generic-unix-${RMQ_VERSION}.tar.xz && \
+     tar -xf rabbitmq-server-generic-unix-${RMQ_VERSION}.tar.xz && \
+     rm rabbitmq-server-generic-unix-${RMQ_VERSION}.tar.xz && \
+     ln -sf /opt/rabbitmq_server-${RMQ_VERSION}/sbin/* /usr/local/bin/ && \
+     fix-permissions /opt/rabbitmq_server-${RMQ_VERSION}
+
+# s6-overlay to start services
+COPY --chown="${SYSTEM_UID}:${SYSTEM_GID}" s6-assets/config-quick-setup.yaml "/aiida/assets/config-quick-setup.yaml"
+COPY s6-assets/s6-rc.d /etc/s6-overlay/s6-rc.d
+COPY s6-assets/init /etc/init
+
+USER ${SYSTEM_UID}
+
+WORKDIR "/home/${SYSTEM_USER}"
diff --git a/.docker/aiida-core-with-services/s6-assets/config-quick-setup.yaml b/.docker/aiida-core-with-services/s6-assets/config-quick-setup.yaml
new file mode 100644
index 0000000000..24c516270d
--- /dev/null
+++ b/.docker/aiida-core-with-services/s6-assets/config-quick-setup.yaml
@@ -0,0 +1,3 @@
+---
+db_name: aiida_db
+db_username: aiida
diff --git a/.docker/aiida-core-with-services/s6-assets/init/postgresql-init.sh b/.docker/aiida-core-with-services/s6-assets/init/postgresql-init.sh
new file mode 100755
index 0000000000..0d3556f453
--- /dev/null
+++ b/.docker/aiida-core-with-services/s6-assets/init/postgresql-init.sh
@@ -0,0 +1,24 @@
+#!/bin/bash
+
+# make DB directory, if not existent
+if [ ! -d /home/${SYSTEM_USER}/.postgresql ]; then
+   mkdir /home/${SYSTEM_USER}/.postgresql
+   initdb -D /home/${SYSTEM_USER}/.postgresql
+   echo "unix_socket_directories = '/tmp'" >> /home/${SYSTEM_USER}/.postgresql/postgresql.conf
+fi
+
+PSQL_STATUS_CMD="pg_ctl -D /home/${SYSTEM_USER}/.postgresql status"
+
+# Fix problem with kubernetes cluster that adds rws permissions to the group
+# for more details see: https://github.com/materialscloud-org/aiidalab-z2jh-eosc/issues/5
+chmod g-rwxs /home/${SYSTEM_USER}/.postgresql -R
+
+# stores return value in $?
+running=true
+${PSQL_STATUS_CMD} > /dev/null 2>&1 || running=false
+
+# Postgresql was probably not shutdown properly. Cleaning up the mess...
+if ! $running ; then
+   echo "" > /home/${SYSTEM_USER}/.postgresql/logfile # empty log files
+   rm -vf /home/${SYSTEM_USER}/.postgresql/postmaster.pid
+fi
diff --git a/.docker/aiida-core-with-services/s6-assets/init/postgresql-prepare.sh b/.docker/aiida-core-with-services/s6-assets/init/postgresql-prepare.sh
new file mode 100755
index 0000000000..580ee47106
--- /dev/null
+++ b/.docker/aiida-core-with-services/s6-assets/init/postgresql-prepare.sh
@@ -0,0 +1,8 @@
+#!/bin/bash
+
+PG_ISREADY=1
+while [ "$PG_ISREADY" != "0"  ]; do
+  sleep 1
+  pg_isready --quiet
+  PG_ISREADY=$?
+done
diff --git a/.docker/aiida-core-with-services/s6-assets/init/rabbitmq-init.sh b/.docker/aiida-core-with-services/s6-assets/init/rabbitmq-init.sh
new file mode 100755
index 0000000000..f4c6a0766f
--- /dev/null
+++ b/.docker/aiida-core-with-services/s6-assets/init/rabbitmq-init.sh
@@ -0,0 +1,25 @@
+#!/bin/bash
+RABBITMQ_DATA_DIR="/home/${SYSTEM_USER}/.rabbitmq"
+
+mkdir -p "${RABBITMQ_DATA_DIR}"
+fix-permissions "${RABBITMQ_DATA_DIR}"
+
+# Fix issue where the erlang cookie permissions are corrupted.
+chmod 400 "/home/${SYSTEM_USER}/.erlang.cookie" || echo "erlang cookie not created yet."
+
+# Set base directory for RabbitMQ to persist its data. This needs to be set to a folder in the system user's home
+# directory as that is the only folder that is persisted outside of the container.
+RMQ_ETC_DIR="/opt/rabbitmq_server-${RMQ_VERSION}/etc/rabbitmq"
+echo MNESIA_BASE="${RABBITMQ_DATA_DIR}" >> "${RMQ_ETC_DIR}/rabbitmq-env.conf"
+echo LOG_BASE="${RABBITMQ_DATA_DIR}/log" >> "${RMQ_ETC_DIR}/rabbitmq-env.conf"
+
+# using workaround from https://github.com/aiidateam/aiida-core/wiki/RabbitMQ-version-to-use
+# set timeout to 100 hours
+echo "consumer_timeout=3600000" >> "${RMQ_ETC_DIR}/rabbitmq.conf"
+
+# Explicitly define the node name. This is necessary because the mnesia subdirectory contains the hostname, which by
+# default is set to the value of $(hostname -s), which for docker containers, will be a random hexadecimal string. Upon
+# restart, this will be different and so the original mnesia folder with the persisted data will not be found. The
+# reason RabbitMQ is built this way is through this way it allows to run multiple nodes on a single machine each with
+# isolated mnesia directories. Since in the AiiDA setup we only need and run a single node, we can simply use localhost.
+echo NODENAME=rabbit@localhost >> "${RMQ_ETC_DIR}/rabbitmq-env.conf"
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/aiida-prepare/dependencies.d/base b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/aiida-prepare/dependencies.d/base
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/aiida-prepare/dependencies.d/postgresql b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/aiida-prepare/dependencies.d/postgresql
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/aiida-prepare/dependencies.d/postgresql-prepare b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/aiida-prepare/dependencies.d/postgresql-prepare
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql-init/dependencies.d/base b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql-init/dependencies.d/base
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql-init/timeout-up b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql-init/timeout-up
new file mode 100644
index 0000000000..573541ac97
--- /dev/null
+++ b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql-init/timeout-up
@@ -0,0 +1 @@
+0
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql-init/type b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql-init/type
new file mode 100644
index 0000000000..bdd22a1850
--- /dev/null
+++ b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql-init/type
@@ -0,0 +1 @@
+oneshot
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql-init/up b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql-init/up
new file mode 100644
index 0000000000..6fc0f06f57
--- /dev/null
+++ b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql-init/up
@@ -0,0 +1,6 @@
+#!/command/execlineb -S0
+
+with-contenv
+
+foreground { s6-echo "Calling /etc/init/postgresql-init" }
+/etc/init/postgresql-init.sh
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql-prepare/dependencies.d/base b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql-prepare/dependencies.d/base
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql-prepare/timeout-up b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql-prepare/timeout-up
new file mode 100644
index 0000000000..573541ac97
--- /dev/null
+++ b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql-prepare/timeout-up
@@ -0,0 +1 @@
+0
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql-prepare/type b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql-prepare/type
new file mode 100644
index 0000000000..bdd22a1850
--- /dev/null
+++ b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql-prepare/type
@@ -0,0 +1 @@
+oneshot
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql-prepare/up b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql-prepare/up
new file mode 100644
index 0000000000..df5f5f83f9
--- /dev/null
+++ b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql-prepare/up
@@ -0,0 +1,6 @@
+#!/command/execlineb -S0
+
+with-contenv
+
+foreground { s6-echo "Calling /etc/init/postgresql-prepare" }
+/etc/init/postgresql-prepare.sh
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql/dependencies.d/base b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql/dependencies.d/base
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql/dependencies.d/postgresql-init b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql/dependencies.d/postgresql-init
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql/down b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql/down
new file mode 100644
index 0000000000..f2cc3c69b8
--- /dev/null
+++ b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql/down
@@ -0,0 +1 @@
+pg_ctl -D /home/aiida/.postgresql stop
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql/timeout-up b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql/timeout-up
new file mode 100644
index 0000000000..573541ac97
--- /dev/null
+++ b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql/timeout-up
@@ -0,0 +1 @@
+0
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql/type b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql/type
new file mode 100644
index 0000000000..bdd22a1850
--- /dev/null
+++ b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql/type
@@ -0,0 +1 @@
+oneshot
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql/up b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql/up
new file mode 100644
index 0000000000..776d110d6c
--- /dev/null
+++ b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/postgresql/up
@@ -0,0 +1,5 @@
+#!/command/execlineb -P
+
+with-contenv
+
+pg_ctl -D /home/aiida/.postgresql -l /home/${SYSTEM_USER}/.postgresql/logfile start
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq-init/dependencies.d/base b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq-init/dependencies.d/base
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq-init/timeout-up b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq-init/timeout-up
new file mode 100644
index 0000000000..573541ac97
--- /dev/null
+++ b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq-init/timeout-up
@@ -0,0 +1 @@
+0
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq-init/type b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq-init/type
new file mode 100644
index 0000000000..bdd22a1850
--- /dev/null
+++ b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq-init/type
@@ -0,0 +1 @@
+oneshot
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq-init/up b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq-init/up
new file mode 100644
index 0000000000..e574020053
--- /dev/null
+++ b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq-init/up
@@ -0,0 +1,5 @@
+#!/command/execlineb -S0
+with-contenv
+
+foreground { s6-echo "Calling /etc/init/rabbitmq-init.sh" }
+/etc/init/rabbitmq-init.sh
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq/dependencies.d/base b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq/dependencies.d/base
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq/dependencies.d/rabbitmq-init b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq/dependencies.d/rabbitmq-init
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq/down-signal b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq/down-signal
new file mode 100644
index 0000000000..d751378e19
--- /dev/null
+++ b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq/down-signal
@@ -0,0 +1 @@
+SIGINT
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq/run b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq/run
new file mode 100644
index 0000000000..e5752294ff
--- /dev/null
+++ b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq/run
@@ -0,0 +1,6 @@
+#!/command/execlineb -P
+
+with-contenv
+
+foreground { s6-echo "Calling /etc/init/rabbitmq.sh" }
+rabbitmq-server
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq/type b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq/type
new file mode 100644
index 0000000000..5883cff0cd
--- /dev/null
+++ b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq/type
@@ -0,0 +1 @@
+longrun
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/user/contents.d/aiida-prepare b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/user/contents.d/aiida-prepare
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/user/contents.d/postgresql b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/user/contents.d/postgresql
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/user/contents.d/postgresql-init b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/user/contents.d/postgresql-init
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/user/contents.d/postgresql-prepare b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/user/contents.d/postgresql-prepare
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/user/contents.d/rabbitmq b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/user/contents.d/rabbitmq
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/.docker/aiida-core-with-services/s6-assets/s6-rc.d/user/contents.d/rabbitmq-init b/.docker/aiida-core-with-services/s6-assets/s6-rc.d/user/contents.d/rabbitmq-init
new file mode 100644
index 0000000000..e69de29bb2
diff --git a/.docker/build.json b/.docker/build.json
new file mode 100644
index 0000000000..554a4d95c7
--- /dev/null
+++ b/.docker/build.json
@@ -0,0 +1,13 @@
+{
+    "variable": {
+      "PYTHON_VERSION": {
+        "default": "3.9.13"
+      },
+      "PGSQL_VERSION": {
+        "default": "15"
+      },
+      "RMQ_VERSION": {
+        "default": "3.10.18"
+      }
+    }
+  }
diff --git a/.docker/docker-bake.hcl b/.docker/docker-bake.hcl
new file mode 100644
index 0000000000..66f7bf5603
--- /dev/null
+++ b/.docker/docker-bake.hcl
@@ -0,0 +1,67 @@
+# docker-bake.hcl
+variable "VERSION" {
+}
+
+variable "PYTHON_VERSION" {
+}
+
+variable "PGSQL_VERSION" {
+}
+
+variable "ORGANIZATION" {
+  default = "aiidateam"
+}
+
+variable "REGISTRY" {
+  default = "docker.io/"
+}
+
+variable "PLATFORMS" {
+  default = ["linux/amd64"]
+}
+
+variable "TARGETS" {
+  default = ["aiida-core-base", "aiida-core-with-services"]
+}
+
+function "tags" {
+  params = [image]
+  result = [
+    "${REGISTRY}${ORGANIZATION}/${image}:newly-baked"
+  ]
+}
+
+group "default" {
+  targets = "${TARGETS}"
+}
+
+target "aiida-core-base-meta" {
+  tags = tags("aiida-core-base")
+}
+target "aiida-core-with-services-meta" {
+  tags = tags("aiida-core-with-services")
+}
+
+target "aiida-core-base" {
+  inherits = ["aiida-core-base-meta"]
+  context = "aiida-core-base"
+  contexts = {
+    src = ".."
+  }
+  platforms = "${PLATFORMS}"
+  args = {
+    "PYTHON_VERSION" = "${PYTHON_VERSION}"
+  }
+}
+target "aiida-core-with-services" {
+  inherits = ["aiida-core-with-services-meta"]
+  context = "aiida-core-with-services"
+  contexts = {
+    aiida-core-base = "target:aiida-core-base"
+  }
+  platforms = "${PLATFORMS}"
+  args = {
+    "PGSQL_VERSION" = "${PGSQL_VERSION}"
+    "RMQ_VERSION" = "${RMQ_VERSION}"
+  }
+}
diff --git a/.docker/docker-compose.aiida-core-base.yml b/.docker/docker-compose.aiida-core-base.yml
new file mode 100644
index 0000000000..a3943fd089
--- /dev/null
+++ b/.docker/docker-compose.aiida-core-base.yml
@@ -0,0 +1,49 @@
+---
+version: '3.4'
+
+services:
+
+    database:
+        image: postgres:15
+        environment:
+            POSTGRES_USER: postgres
+            POSTGRES_PASSWORD: password
+        # volumes:
+        #     - aiida-postgres-db:/var/lib/postgresql/data
+        healthcheck:
+            test: [ "CMD-SHELL", "pg_isready"]
+            interval: 5s
+            timeout: 5s
+            retries: 10
+
+    messaging:
+        image: rabbitmq:3.8.14-management
+        environment:
+            RABBITMQ_DEFAULT_USER: guest
+            RABBITMQ_DEFAULT_PASS: guest
+        # volumes:
+        #     - aiida-rmq-data:/var/lib/rabbitmq/
+        healthcheck:
+            test: rabbitmq-diagnostics check_port_connectivity
+            interval: 30s
+            timeout: 30s
+            retries: 10
+
+    aiida:
+        image: ${REGISTRY:-}${BASE_IMAGE:-aiidateam/aiida-core-base}:${TAG:-latest}
+        environment:
+            RMQHOST: messaging
+            TZ: Europe/Zurich
+            SETUP_DEFAULT_AIIDA_PROFILE: 'true'
+        # volumes:
+        #     - aiida-home-folder:/home/aiida
+        depends_on:
+            database:
+                condition: service_healthy
+            #messaging:
+            #    condition: service_healthy
+
+#volumes:
+#    aiida-postgres-db:
+#    aiida-rmq-data:
+#    aiida-home-folder:
diff --git a/.docker/docker-compose.aiida-core-with-services.yml b/.docker/docker-compose.aiida-core-with-services.yml
new file mode 100644
index 0000000000..cdc0253f7f
--- /dev/null
+++ b/.docker/docker-compose.aiida-core-with-services.yml
@@ -0,0 +1,15 @@
+---
+version: '3.4'
+
+services:
+
+    aiida:
+        image: ${REGISTRY:-}${BASE_IMAGE:-aiidateam/aiida-core-with-services}:${TAG:-latest}
+        environment:
+            TZ: Europe/Zurich
+            SETUP_DEFAULT_AIIDA_PROFILE: 'true'
+        #volumes:
+        #    - aiida-home-folder:/home/aiida
+
+volumes:
+    aiida-home-folder:
diff --git a/.docker/docker-rabbitmq.yml b/.docker/docker-rabbitmq.yml
deleted file mode 100644
index da266790ff..0000000000
--- a/.docker/docker-rabbitmq.yml
+++ /dev/null
@@ -1,34 +0,0 @@
-# A small configuration for use in local CI testing,
-# if you wish to control the rabbitmq used.
-
-# Simply install docker, then run:
-# $ docker-compose -f .docker/docker-rabbitmq.yml up -d
-
-# and to power down, after testing:
-# $ docker-compose -f .docker/docker-rabbitmq.yml down
-
-# you can monitor rabbitmq use at: http://localhost:15672
-
-version: '3.4'
-
-services:
-
-  rabbit:
-    image: rabbitmq:3.8.3-management
-    container_name: aiida-rmq
-    environment:
-        RABBITMQ_DEFAULT_USER: guest
-        RABBITMQ_DEFAULT_PASS: guest
-    ports:
-      - '5672:5672'
-      - '15672:15672'
-    healthcheck:
-      test: rabbitmq-diagnostics -q ping
-      interval: 30s
-      timeout: 30s
-      retries: 5
-    networks:
-      - aiida-rmq
-
-networks:
-  aiida-rmq:
diff --git a/.docker/my_init.d/configure-aiida.sh b/.docker/my_init.d/configure-aiida.sh
deleted file mode 100755
index 7ac4476b07..0000000000
--- a/.docker/my_init.d/configure-aiida.sh
+++ /dev/null
@@ -1,4 +0,0 @@
-#!/bin/bash
-set -em
-
-su -c /opt/configure-aiida.sh ${SYSTEM_USER}
diff --git a/.docker/pytest.ini b/.docker/pytest.ini
new file mode 100644
index 0000000000..d1e7877377
--- /dev/null
+++ b/.docker/pytest.ini
@@ -0,0 +1,5 @@
+[pytest]
+minversion = 7.0
+addopts = -ra -q
+testpaths =
+    tests
diff --git a/.docker/requirements.txt b/.docker/requirements.txt
new file mode 100644
index 0000000000..3ba15482bb
--- /dev/null
+++ b/.docker/requirements.txt
@@ -0,0 +1,8 @@
+docker
+pre-commit
+pytest
+requests
+tabulate
+pytest-docker
+docker-compose
+pyyaml<=5.3.1
diff --git a/.docker/tests/conftest.py b/.docker/tests/conftest.py
new file mode 100644
index 0000000000..2d222353ac
--- /dev/null
+++ b/.docker/tests/conftest.py
@@ -0,0 +1,61 @@
+# -*- coding: utf-8 -*-
+# pylint: disable=missing-docstring, redefined-outer-name
+import json
+from pathlib import Path
+
+import pytest
+
+
+@pytest.fixture(scope='session', params=['aiida-core-base', 'aiida-core-with-services'])
+def variant(request):
+    return request.param
+
+
+@pytest.fixture(scope='session')
+def docker_compose_file(pytestconfig, variant):  # pylint: disable=unused-argument
+    return f'docker-compose.{variant}.yml'
+
+
+@pytest.fixture(scope='session')
+def docker_compose(docker_services):
+    # pylint: disable=protected-access
+    return docker_services._docker_compose
+
+
+@pytest.fixture
+def timeout():
+    """Container and service startup timeout"""
+    return 30
+
+
+@pytest.fixture
+def container_user():
+    return 'aiida'
+
+
+@pytest.fixture
+def aiida_exec(docker_compose):
+
+    def execute(command, user=None, **kwargs):
+        if user:
+            command = f'exec -T --user={user} aiida {command}'
+        else:
+            command = f'exec -T aiida {command}'
+        return docker_compose.execute(command, **kwargs)
+
+    return execute
+
+
+@pytest.fixture(scope='session')
+def _build_config():
+    return json.loads(Path('build.json').read_text(encoding='utf-8'))['variable']
+
+
+@pytest.fixture(scope='session')
+def python_version(_build_config):
+    return _build_config['PYTHON_VERSION']['default']
+
+
+@pytest.fixture(scope='session')
+def pgsql_version(_build_config):
+    return _build_config['PGSQL_VERSION']['default']
diff --git a/.docker/tests/test_aiida.py b/.docker/tests/test_aiida.py
new file mode 100644
index 0000000000..803bc855d7
--- /dev/null
+++ b/.docker/tests/test_aiida.py
@@ -0,0 +1,32 @@
+# -*- coding: utf-8 -*-
+# pylint: disable=missing-docstring
+import json
+import time
+
+from packaging.version import parse
+import pytest
+
+
+def test_correct_python_version_installed(aiida_exec, python_version):
+    info = json.loads(aiida_exec('mamba list --json --full-name python').decode())[0]
+    assert info['name'] == 'python'
+    assert parse(info['version']) == parse(python_version)
+
+
+def test_correct_pgsql_version_installed(aiida_exec, pgsql_version, variant):
+    if variant == 'aiida-core-base':
+        pytest.skip('PostgreSQL is not installed in the base image')
+
+    info = json.loads(aiida_exec('mamba list --json --full-name postgresql').decode())[0]
+    assert info['name'] == 'postgresql'
+    assert parse(info['version']).major == parse(pgsql_version).major
+
+
+def test_verdi_status(aiida_exec, container_user, timeout):
+    time.sleep(timeout)
+    output = aiida_exec('verdi status', user=container_user).decode().strip()
+    assert 'Connected to RabbitMQ' in output
+    assert 'Daemon is running' in output
+
+    # check that we have suppressed the warnings
+    assert 'Warning' not in output
diff --git a/.dockerignore b/.dockerignore
deleted file mode 100644
index dfe06bad59..0000000000
--- a/.dockerignore
+++ /dev/null
@@ -1,13 +0,0 @@
-.benchmarks
-.cache
-.coverage
-.mypy_cache
-.pytest_cache
-.tox
-.vscode
-aiida_core.egg-info
-docs/build
-pip-wheel-metadata
-**/.DS_Store
-**/*.pyc
-**/__pycache__
diff --git a/.github/actions/create-dev-env/action.yml b/.github/actions/create-dev-env/action.yml
new file mode 100644
index 0000000000..1142844757
--- /dev/null
+++ b/.github/actions/create-dev-env/action.yml
@@ -0,0 +1,27 @@
+---
+name: Build environment
+description: Create build environment
+
+inputs:
+    architecture:
+        description: architecture to be run on
+        required: true
+        type: string
+
+runs:
+    using: composite
+    steps:
+    # actions/setup-python doesn't support Linux arm64 runners
+    # See: https://github.com/actions/setup-python/issues/108
+    # python3 is manually preinstalled in the arm64 VM self-hosted runner
+        - name: Set Up Python 🐍
+          uses: actions/setup-python@v4
+          with:
+              python-version: 3.x
+          if: ${{ inputs.architecture == 'amd64' }}
+
+        - name: Install Dev Dependencies 📦
+          run: |
+              pip install --upgrade pip
+              pip install --upgrade -r .docker/requirements.txt
+          shell: bash
diff --git a/.github/actions/load-image/action.yml b/.github/actions/load-image/action.yml
new file mode 100644
index 0000000000..5909cdd518
--- /dev/null
+++ b/.github/actions/load-image/action.yml
@@ -0,0 +1,31 @@
+---
+name: Load Docker image
+description: Download image tar and load it to docker
+
+inputs:
+    image:
+        description: Image name
+        required: true
+        type: string
+    architecture:
+        description: Image architecture
+        required: true
+        type: string
+
+runs:
+    using: composite
+    steps:
+        - name: Download built image 📥
+          uses: actions/download-artifact@v3
+          with:
+              name: ${{ inputs.image }}-${{ inputs.architecture }}
+              path: /tmp/
+        - name: Load downloaded image to docker 📥
+          run: |
+              docker load --input /tmp/${{ inputs.image }}-${{ inputs.architecture }}.tar
+              docker image ls --all
+          shell: bash
+        - name: Delete the file 🗑️
+          run: rm -f /tmp/${{ inputs.image }}-${{ inputs.architecture }}.tar
+          shell: bash
+          if: always()
diff --git a/.github/workflows/build_and_test_docker_on_pr.yml b/.github/workflows/build_and_test_docker_on_pr.yml
deleted file mode 100644
index 0a318c059b..0000000000
--- a/.github/workflows/build_and_test_docker_on_pr.yml
+++ /dev/null
@@ -1,59 +0,0 @@
-# Test the Docker image on every pull request.
-#
-# The steps are:
-# 1. Build docker image using cached data.
-# 2. Start the docker container.
-# 3. Check that AiiDA is responsive.
-
-name: build-and-test-image-from-pull-request
-
-on:
-  pull_request:
-    path_ignore:
-      - 'docs/**'
-
-jobs:
-
-  build-and-test:
-
-    # Only run this job on the main repository and not on forks
-    if: github.repository == 'aiidateam/aiida-core'
-
-    runs-on: ubuntu-latest
-    timeout-minutes: 30
-
-    steps:
-      -
-        uses: actions/checkout@v2
-      -
-        name: Set up QEMU
-        uses: docker/setup-qemu-action@v1
-      -
-        name: Set up Docker Buildx
-        uses: docker/setup-buildx-action@v1
-      -
-        name: Cache Docker layers
-        uses: actions/cache@v2
-        with:
-          path: /tmp/.buildx-cache
-          key: ${{ runner.os }}-buildx-${{ github.sha }}
-          restore-keys: |
-            ${{ runner.os }}-buildx-
-      -
-        name: Build image locally
-        uses: docker/build-push-action@v2
-        with:
-          load: true
-          push: false
-          tags: aiida-core:latest
-          cache-from: type=local,src=/tmp/.buildx-cache
-          cache-to: type=local,dest=/tmp/.buildx-cache
-      -
-        name: Start and test the container
-        run: |
-          export DOCKERID=`docker run -d aiida-core:latest`
-          docker exec --tty $DOCKERID wait-for-services
-          docker logs $DOCKERID
-          docker exec --tty --user aiida $DOCKERID /bin/bash -l -c 'verdi profile show default'
-          docker exec --tty --user aiida $DOCKERID /bin/bash -l -c 'verdi computer show localhost'
-          docker exec --tty --user aiida $DOCKERID /bin/bash -l -c 'verdi daemon status'
diff --git a/.github/workflows/docker-build-test-upload.yml b/.github/workflows/docker-build-test-upload.yml
new file mode 100644
index 0000000000..b7c433114f
--- /dev/null
+++ b/.github/workflows/docker-build-test-upload.yml
@@ -0,0 +1,64 @@
+---
+name: Build image and then upload the image, tags and manifests to GitHub artifacts
+
+env:
+    OWNER: ${{ github.repository_owner }}
+
+on:
+    workflow_call:
+        inputs:
+            architecture:
+                description: Image architecture, e.g. amd64, arm64
+                required: true
+                type: string
+            runsOn:
+                description: GitHub Actions Runner image
+                required: true
+                type: string
+
+jobs:
+    build-test-upload:
+        runs-on: ${{ inputs.runsOn }}
+        defaults:
+            run:
+              shell: bash
+              working-directory: .docker
+
+        steps:
+            - name: Checkout Repo ⚡️
+              uses: actions/checkout@v3
+            - name: Create dev environment 📦
+              uses: ./.github/actions/create-dev-env
+              with:
+                  architecture: ${{ inputs.architecture }}
+
+            - name: Build image base and base-with-services (output image name aiida-coer §) 🛠
+              # The order of the buildx bake files is important, as the second one will overwrite the first one
+              run: docker buildx bake -f docker-bake.hcl -f build.json --set *.platform=linux/${{ inputs.architecture }} --load
+              env:
+                  # Full logs for CI build
+                  BUILDKIT_PROGRESS: plain
+
+            - name: Run tests ✅
+              run: TAG=newly-baked python -m pytest -s tests
+
+            - name: Save image as a tar for later use 💾
+              run: |
+                docker save ${{ env.OWNER }}/aiida-core-base -o /tmp/aiida-core-base-${{ inputs.architecture }}.tar
+                docker save ${{ env.OWNER }}/aiida-core-with-services -o /tmp/aiida-core-with-services-${{ inputs.architecture }}.tar
+
+            - name: Upload aiida-core-base image as artifact 💾
+              uses: actions/upload-artifact@v3
+              with:
+                  name: aiida-core-base-${{ inputs.architecture }}
+                  path: /tmp/aiida-core-base-${{ inputs.architecture }}.tar
+                  retention-days: 3
+              if: ${{ !github.event.pull_request.head.repo.fork }}
+
+            - name: Upload aiida-core-with-services image as artifact 💾
+              uses: actions/upload-artifact@v3
+              with:
+                  name: aiida-core-with-services-${{ inputs.architecture }}
+                  path: /tmp/aiida-core-with-services-${{ inputs.architecture }}.tar
+                  retention-days: 3
+              if: ${{ !github.event.pull_request.head.repo.fork }}
diff --git a/.github/workflows/docker-merge-tags.yml b/.github/workflows/docker-merge-tags.yml
new file mode 100644
index 0000000000..a3e145b395
--- /dev/null
+++ b/.github/workflows/docker-merge-tags.yml
@@ -0,0 +1,66 @@
+---
+name: Download images tags from GitHub artifacts and create multi-platform manifests
+
+on:
+    workflow_call:
+        inputs:
+            registry:
+                description: Docker registry, e.g. ghcr.io, docker.io
+                required: true
+                type: string
+        secrets:
+            REGISTRY_USERNAME:
+                required: true
+            REGISTRY_TOKEN:
+                required: true
+
+
+jobs:
+    merge-tags:
+        runs-on: ubuntu-latest
+        strategy:
+          matrix:
+              image: ["aiida-core-base", "aiida-core-with-services"]
+        permissions:
+            packages: write
+
+        steps:
+            - name: Checkout Repo ⚡️
+              uses: actions/checkout@v3
+            - name: Create dev environment 📦
+              uses: ./.github/actions/create-dev-env
+              with:
+                  architecture: amd64
+
+            - name: Download amd64 tags file 📥
+              uses: actions/download-artifact@v3
+              with:
+                  name: ${{ inputs.registry }}-${{ matrix.image }}-amd64-tags
+                  path: /tmp/
+            - name: Download arm64 tags file 📥
+              uses: actions/download-artifact@v3
+              with:
+                  name: ${{ inputs.registry }}-${{ matrix.image }}-arm64-tags
+                  path: /tmp/
+
+            - name: Login to Container Registry 🔑
+              uses: docker/login-action@v2
+              with:
+                  registry: ${{ inputs.registry }}
+                  username: ${{ secrets.REGISTRY_USERNAME }}
+                  password: ${{ secrets.REGISTRY_TOKEN }}
+
+            - name: Merge tags for the images of different arch 🔀
+              run: |
+                  for arch_tag in $(cat /tmp/${{ matrix.image }}-amd64-tags.txt); do
+                    tag=$(echo $arch_tag | sed "s/:amd64-/:/")
+                    docker manifest create $tag --amend $arch_tag
+                    docker manifest push $tag
+                  done
+
+                  for arch_tag in $(cat /tmp/${{ matrix.image }}-arm64-tags.txt); do
+                    tag=$(echo $arch_tag | sed "s/:arm64-/:/")
+                    docker manifest create $tag --amend $arch_tag
+                    docker manifest push $tag
+                  done
+              shell: bash
diff --git a/.github/workflows/docker-push.yml b/.github/workflows/docker-push.yml
new file mode 100644
index 0000000000..cbe50674fa
--- /dev/null
+++ b/.github/workflows/docker-push.yml
@@ -0,0 +1,96 @@
+---
+name: Download Docker image and its tags from GitHub artifacts, apply them and push the image to container registry
+
+env:
+    OWNER: ${{ github.repository_owner }}
+
+on:
+    workflow_call:
+        inputs:
+            architecture:
+                description: Image architecture
+                required: true
+                type: string
+            registry:
+                description: Docker registry
+                required: true
+                type: string
+        secrets:
+            REGISTRY_USERNAME:
+                required: true
+            REGISTRY_TOKEN:
+                required: true
+
+jobs:
+    tag-push:
+        runs-on: ubuntu-latest
+        strategy:
+          matrix:
+              image: ["aiida-core-base", "aiida-core-with-services"]
+        defaults:
+            run:
+                shell: bash
+                working-directory: .docker
+        permissions:
+            packages: write
+
+        steps:
+            - name: Checkout Repo ⚡️
+              uses: actions/checkout@v3
+            - name: Create dev environment 📦
+              uses: ./.github/actions/create-dev-env
+              with:
+                  architecture: ${{ inputs.architecture }}
+            - name: Load image to Docker 📥
+              uses: ./.github/actions/load-image
+              with:
+                  image: ${{ matrix.image }}
+                  architecture: ${{ inputs.architecture }}
+
+            - name: Read build variables
+              id: build_vars
+              run: |
+                  vars=$(cat build.json | jq -c '[.variable | to_entries[] | {"key": .key, "value": .value.default}] | from_entries')
+                  echo "vars=$vars" >> "${GITHUB_OUTPUT}"
+
+            - name: Docker meta 📝
+              id: meta
+              uses: docker/metadata-action@v4
+              env: ${{ fromJson(steps.build_vars.outputs.vars) }}
+              with:
+                  images: |
+                      name=${{ inputs.registry }}/${{ env.OWNER }}/${{ matrix.image }}
+                  tags: |
+                      type=edge,enable={{is_default_branch}}
+                      type=sha,enable=${{ github.ref_type != 'tag' }}
+                      type=ref,event=pr
+                      type=match,pattern=v(\d+\.\d+.\d+),group=1
+                      type=raw,value={{tag}},enable=${{ startsWith(github.ref, 'refs/tags/v') }}
+                      type=raw,value=python-${{ env.PYTHON_VERSION }},enable=${{ startsWith(github.ref, 'refs/tags/v') }}
+                      type=raw,value=postgresql-${{ env.PGSQL_VERSION }},enable=${{ startsWith(github.ref, 'refs/tags/v') }}
+
+            - name: Login to Container Registry 🔑
+              uses: docker/login-action@v2
+              with:
+                  registry: ${{ inputs.registry }}
+                  username: ${{ secrets.REGISTRY_USERNAME }}
+                  password: ${{ secrets.REGISTRY_TOKEN }}
+
+            - name: Set tags for image and push 🏷️📤💾
+              run: |
+                  declare -a arr=(${{ steps.meta.outputs.tags }})
+                  for tag in "${arr[@]}"; do
+                      arch_tag=$(echo ${tag} | sed "s/:/:${{ inputs.architecture }}-/")
+                      docker tag ${{ env.OWNER }}/${{ matrix.image }}:newly-baked ${arch_tag}
+                      docker push ${arch_tag}
+
+                      # write tag to file
+                      echo ${arch_tag} >> /tmp/${{ matrix.image }}-${{ inputs.architecture }}-tags.txt
+                  done
+
+            - name: Upload tags file 📤
+              uses: actions/upload-artifact@v3
+              with:
+                  name: ${{ inputs.registry }}-${{ matrix.image }}-${{ inputs.architecture }}-tags
+                  path: /tmp/${{ matrix.image }}-${{ inputs.architecture }}-tags.txt
+                  retention-days: 3
diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
new file mode 100644
index 0000000000..c621d9e5d5
--- /dev/null
+++ b/.github/workflows/docker.yml
@@ -0,0 +1,101 @@
+---
+name: Build, test and push Docker Images
+
+on:
+    pull_request:
+        paths:
+            - .docker/**
+            - .github/workflows/docker-*.yml
+    push:
+        branches:
+            - main
+        tags:
+            - "v*"
+        paths:
+            - .docker/**
+            - .github/workflows/docker-*.yml
+    workflow_dispatch:
+
+# https://docs.github.com/en/actions/using-jobs/using-concurrency
+concurrency:
+    # only cancel in-progress jobs or runs for the current workflow - matches against branch & tags
+    group: ${{ github.workflow }}-${{ github.ref }}
+    cancel-in-progress: true
+
+jobs:
+    amd64-build:
+        uses: ./.github/workflows/docker-build-test-upload.yml
+        with:
+            architecture: amd64
+            runsOn: ubuntu-latest
+
+    arm64-build:
+        uses: ./.github/workflows/docker-build-test-upload.yml
+        with:
+            architecture: arm64
+            runsOn: buildjet-2vcpu-ubuntu-2204-arm
+        if: ${{ !github.event.pull_request.head.repo.fork }}
+
+    amd64-push-ghcr:
+        if: github.repository == 'aiidateam/aiida-core'
+        uses: ./.github/workflows/docker-push.yml
+        with:
+            architecture: amd64
+            registry: ghcr.io
+        secrets:
+            REGISTRY_USERNAME: ${{ github.actor }}
+            REGISTRY_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+        needs: [amd64-build]
+
+    arm64-push-ghcr:
+        uses: ./.github/workflows/docker-push.yml
+        with:
+            architecture: arm64
+            registry: ghcr.io
+        secrets:
+            REGISTRY_USERNAME: ${{ github.actor }}
+            REGISTRY_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+        needs: [arm64-build]
+        if: ${{ !github.event.pull_request.head.repo.fork }}
+
+    merge-tags-ghcr:
+        uses: ./.github/workflows/docker-merge-tags.yml
+        with:
+            registry: ghcr.io
+        secrets:
+            REGISTRY_USERNAME: ${{ github.actor }}
+            REGISTRY_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+        needs: [amd64-push-ghcr, arm64-push-ghcr]
+        if: ${{ !github.event.pull_request.head.repo.fork }}
+
+    amd64-push-dockerhub:
+        if: github.repository == 'aiidateam/aiida-core' && (github.ref == 'refs/heads/main' || startsWith(github.ref, 'refs/tags/v'))
+        uses: ./.github/workflows/docker-push.yml
+        with:
+            architecture: amd64
+            registry: docker.io
+        secrets:
+            REGISTRY_USERNAME: ${{ secrets.DOCKER_USERNAME }}
+            REGISTRY_TOKEN: ${{ secrets.DOCKER_TOKEN }}
+        needs: [amd64-build]
+
+    arm64-push-dockerhub:
+        if: github.repository == 'aiidateam/aiida-core' && (github.ref == 'refs/heads/main' || startsWith(github.ref, 'refs/tags/v'))
+        uses: ./.github/workflows/docker-push.yml
+        with:
+            architecture: arm64
+            registry: docker.io
+        secrets:
+            REGISTRY_USERNAME: ${{ secrets.DOCKER_USERNAME }}
+            REGISTRY_TOKEN: ${{ secrets.DOCKER_TOKEN }}
+        needs: [arm64-build]
+
+    merge-tags-dockerhub:
+        if: github.repository == 'aiidateam/aiida-core' && (github.ref == 'refs/heads/main' || startsWith(github.ref, 'refs/tags/v'))
+        uses: ./.github/workflows/docker-merge-tags.yml
+        with:
+            registry: docker.io
+        secrets:
+            REGISTRY_USERNAME: ${{ secrets.DOCKER_USERNAME }}
+            REGISTRY_TOKEN: ${{ secrets.DOCKER_TOKEN }}
+        needs: [amd64-push-dockerhub, arm64-push-dockerhub]
diff --git a/.github/workflows/push_image_to_dockerhub.yml b/.github/workflows/push_image_to_dockerhub.yml
deleted file mode 100644
index 3178e78e04..0000000000
--- a/.github/workflows/push_image_to_dockerhub.yml
+++ /dev/null
@@ -1,54 +0,0 @@
-# Build the new Docker image on every commit to the main branch and on every new tag.
-# No caching is involved for the image build. The new image is then pushed to the Docker Hub.
-
-name: build-and-push-to-dockerhub
-
-on:
-  push:
-    branches:
-      - main
-    tags:
-      - "v[0-9]+.[0-9]+.[0-9]+*"
-
-jobs:
-
-  build-and-push:
-
-    # Only run this job on the main repository and not on forks
-    if: github.repository == 'aiidateam/aiida-core'
-
-    runs-on: ubuntu-latest
-    timeout-minutes: 30
-
-    steps:
-      -
-        uses: actions/checkout@v2
-      -
-        name: Docker meta
-        id: meta
-        uses: docker/metadata-action@v3
-        with:
-          images: ${{ github.repository }}
-          tags: |
-            type=ref,event=branch
-            type=semver,pattern={{version}}
-      -
-        name: Set up QEMU
-        uses: docker/setup-qemu-action@v1
-      -
-        name: Set up Docker Buildx
-        uses: docker/setup-buildx-action@v1
-      -
-        name: Login to DockerHub
-        uses: docker/login-action@v1
-        with:
-          username: ${{ secrets.DOCKER_USERNAME }}
-          password: ${{ secrets.DOCKER_TOKEN }}
-      -
-        name: Build and push
-        id: docker_build
-        uses: docker/build-push-action@v2
-        with:
-          push: true
-          platforms: linux/amd64, linux/arm64
-          tags: ${{ steps.meta.outputs.tags }}
diff --git a/.gitignore b/.gitignore
index 3cf188d3f3..4f7e25f265 100644
--- a/.gitignore
+++ b/.gitignore
@@ -38,3 +38,6 @@ docs/source/reference/apidoc
 _sandbox
 
 pplot_out/
+
+# docker
+docker-bake.override.json
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index 33c6a927d2..a85634a2c3 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -42,7 +42,7 @@ repos:
     -   id: yapf
         name: yapf
         types: [python]
-        exclude: &exclude_files >
+        exclude: |
             (?x)^(
                 docs/.*|
             )$
@@ -74,6 +74,7 @@ repos:
             (?x)^(
                 .github/.*|
                 .molecule/.*|
+                .docker/.*|
                 docs/.*|
                 utils/.*|
 
@@ -202,7 +203,11 @@ repos:
         entry: pylint
         types: [python]
         language: system
-        exclude: *exclude_files
+        exclude: |
+            (?x)^(
+                docs/.*|
+                .docker/.*|
+            )$
 
     -   id: dm-generate-all
         name: Update all requirements files
diff --git a/Dockerfile b/Dockerfile
deleted file mode 100644
index 9085a5e3ab..0000000000
--- a/Dockerfile
+++ /dev/null
@@ -1,23 +0,0 @@
-FROM aiidateam/aiida-prerequisites:0.7.0
-
-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 core.psql_dos
-
-# Copy and install AiiDA
-COPY . aiida-core
-RUN pip install ./aiida-core[atomic_tools]
-
-# 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"]
diff --git a/docs/source/intro/run_docker.rst b/docs/source/intro/run_docker.rst
index 071eb35dab..669dffae6c 100644
--- a/docs/source/intro/run_docker.rst
+++ b/docs/source/intro/run_docker.rst
@@ -15,7 +15,15 @@ This image contains a fully pre-configured AiiDA environment which makes it part
 .. grid:: 1
    :gutter: 3
 
-   .. grid-item-card:: Start container
+   .. grid-item-card:: Install Docker on your warkstation or laptop
+
+      To install Docker, please refer to the `official documentation <https://docs.docker.com/get-docker/>`__.
+
+      .. note::
+
+         If you are using Linux, you need to have root privileges to do `post-installation steps for the Docker Engine <https://docs.docker.com/engine/install/linux-postinstall/>`__.
+
+   .. grid-item-card:: Start container and use AiiDA interactively
 
       First, pull the image:
 
@@ -27,23 +35,23 @@ This image contains a fully pre-configured AiiDA environment which makes it part
 
       .. parsed-literal::
 
-         $ docker run -d --name aiida-container aiidateam/aiida-core:latest
+         $ docker run -it aiidateam/aiida-core:latest bash
 
-      You can use the following command to block until all services have started up:
+      You can specify a name for the container with the ``--name`` option for easier reference later on:
 
-      .. code-block:: console
+      .. parsed-literal::
 
-         $ docker exec -t aiida-container wait-for-services
+         $ docker run -it --name aiida-container aiidateam/aiida-core:latest bash
 
    .. grid-item-card:: Check setup
 
-      The default profile is created under the ``aiida`` user, so to execute commands you must add the ``--user aiida`` option.
+      The prfile named ``default`` is created under the ``aiida`` user.
 
-      For example, to check the verdi status, execute:
+      For example, to check the verdi status, execute the following command inside the container:
 
       .. code-block:: console
 
-         $ docker exec -t --user aiida aiida-container /bin/bash -l -c 'verdi status'
+         $ verdi status
          ✓ config dir:  /home/aiida/.aiida
          ✓ profile:     On profile default
          ✓ repository:  /home/aiida/.aiida/repository/default
@@ -51,24 +59,13 @@ This image contains a fully pre-configured AiiDA environment which makes it part
          ✓ rabbitmq:    Connected as amqp://127.0.0.1?heartbeat=600
          ✓ daemon:      Daemon is running as PID 1795 since 2020-05-20 02:54:00
 
-   .. grid-item-card:: Use container interactively
-
-      To "enter" the container and run commands directly in the shell, use:
-
-      .. code-block:: console
-
-         $ docker exec -it --user aiida aiida-container /bin/bash
-
-      This will drop you into the shell within the container as the user "aiida".
-
    .. grid-item-card:: Persist data across different containers
 
-      If you stop the container and start it again, any data you created will persist.
+      If you stop the container (`docker stop` or simply `Ctrl+D` from container) and start it again, any data you created will persist.
 
       .. code-block:: console
 
-         $ docker stop aiida-container
-         $ docker start aiida-container
+         $ docker start -i aiida-container
 
       However, if you remove the container, **all data will be removed as well**.
 
@@ -78,19 +75,24 @@ This image contains a fully pre-configured AiiDA environment which makes it part
          $ docker rm aiida-container
 
       The preferred way to persistently store data is to `create a volume <https://docs.docker.com/storage/volumes/>`__.
+
       To create a simple volume, run:
 
       .. code-block:: console
 
-         $ docker volume create my-data
+         $ docker volume create container-home-data
 
       Then make sure to mount that volume when running the aiida container:
 
       .. parsed-literal::
 
-         $ docker run -d --name aiida-container --mount source=my-data,target=/tmp/my_data aiidateam/aiida-core:latest
+         $ docker run -it --name aiida-container -v container-home-data:/home/aiida aiidateam/aiida-core:latest
+
+      Starting the container with the above command, ensures that any data stored in the ``/home/aiida`` path within the container is stored in the ``conatiner-home-data`` volume and therefore persists even if the container is removed.
+
+      To persistently store the python packages installed in the container, use `--user` flag when installing packages with pip, the packages will be installed in the ``/home/aiida/.local`` path which is mounted to the ``container-home-data`` volume.
 
-      Starting the container with the above command, ensures that any data stored in the ``/tmp/my_data`` path within the container is stored in the ``my-data`` volume and therefore persists even if the container is removed.
+      You can also mount a local directory instead of a volume and to other container path, please refer to the `Docker documentation <https://docs.docker.com/storage/bind-mounts/>`__ for more information.
 
       .. button-ref:: intro:get_started:next
          :ref-type: ref
diff --git a/pyproject.toml b/pyproject.toml
index c4a3d20093..50fb889eca 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -101,7 +101,7 @@ notebook = [
 ]
 pre-commit = [
     "mypy==0.991",
-    "packaging==20.3",
+    "packaging~=20.9",
     "pre-commit~=2.2",
     "pylint~=2.17.4",
     "pylint-aiida~=0.1.1",