Devops: Fix the Docker builds (#6445)

In a recent commit, the `aiida-prepare.sh` startup script was updated to
switch from the deprecated `verdi quicksetup` to `verdi presto`. This
left the builds broken since there were a few bugs in the implementation
of `verdi presto`, but also because the behavior of the commands is not
identical:

* The option `--profile` for `verdi quicksetup` was not correctly
  renamed to `--profile-name` for `verdi presto`.
* The `detect_postgres_config` utility returned the database hostname
  under the key `database_host` instead of `database_hostname`.
* The `detect_rabbitmq_config` utility returned a dictionary whose keys
  were not prefixed with `broker_` as is expected by the implementation
  of the `RabbitmqBroker` plugin.
* The `detect_rabbitmq_config` utility now checks an environment
  variable for each connection parameter before resorting to the default.
  This is necessary to allow the `aiida-core-base` to define the hostname
  of RabbitMQ which is `messaging` instead of the default `locahost`.
  The `verdi presto` command intentionally does not expose options to
  configure RabbitMQ connection parameters.
* The `aiida-core-base` case now defines the hostnames of the PSQL and
  RabbitMQ services through environment variables as they are set to
  the key in the docker compose file, which are `database` and
  `messaging`, respectively, instead of `localhost`.
* The `_docker_service_wait` fixture now prints the log output captured
  from `docker compose` if the health check times out or fails.
* The healthcheck for the RabbitMQ service is enabled in the docker
  compose of `aiida-core-base` and the healthchecks for both the PSQL
  and RabbitMQ services are corrected. These checks are necessary to
  ensure the `aiida-prepare.sh` is not called before they are up. If
  called before, `verdi presto` is called before the services are up and
  the profile creation will fail or will be configured without broker.
* The healthchecks for `aiida-core-base` do not work for the case of
  `aiida-core-with-services` as there the services are part of the main
  container. Here the `aiida-prepare.sh` is called as soon as the
  services startup scripts have started, but they don't have a health
  check. Therefore, a `sleep` is added before `verdi presto` is called.
  There should be a better solution for this using s6, but this will
  have to do for the moment.

.docker/aiida-core-base/s6-assets/init/aiida-prepare.sh

@@ -18,11 +18,19 @@ verdi config set warnings.development_version False
 # If the environment variable `SETUP_DEFAULT_AIIDA_PROFILE` is not set, set it to `true`.
 if [[ ${SETUP_DEFAULT_AIIDA_PROFILE:-true} == true ]] && ! verdi profile show ${AIIDA_PROFILE_NAME} &> /dev/null; then
 
+    # For the container that includes the services, this script is called as soon as the RabbitMQ startup script has
+    # been launched, but it can take a while for the service to come up. If ``verdi presto`` is called straight away
+    # it is possible it tries to connect to the service before that and it will configure the profile without a broker.
+    sleep 5
+
     # Create AiiDA profile.
     verdi presto \
-        --profile "${AIIDA_PROFILE_NAME:-default}" \
+        --verbosity info \
+        --profile-name "${AIIDA_PROFILE_NAME:-default}" \
         --email "${AIIDA_USER_EMAIL:-aiida@localhost}" \
-        --use-postgres
+        --use-postgres \
+        --postgres-hostname "${AIIDA_POSTGRES_HOSTNAME:-localhost}" \
+        --postgres-password "${AIIDA_POSTGRES_PASSWORD:-password}"
 
     # Setup and configure local computer.
     computer_name=localhost

.docker/docker-compose.aiida-core-base.yml

@@ -10,7 +10,7 @@ services:
         # volumes:
         #     - aiida-postgres-db:/var/lib/postgresql/data
     healthcheck:
-      test: [CMD-SHELL, pg_isready]
+      test: [CMD, pg_isready, -U, postgres]
       interval: 5s
       timeout: 5s
       retries: 10
@@ -23,14 +23,16 @@ services:
         # volumes:
         #     - aiida-rmq-data:/var/lib/rabbitmq/
     healthcheck:
-      test: rabbitmq-diagnostics check_port_connectivity
+      test: [CMD, rabbitmq-diagnostics, check_running]
       interval: 30s
       timeout: 30s
       retries: 10
 
   aiida:
     image: ${REGISTRY:-}${AIIDA_CORE_BASE_IMAGE:-aiidateam/aiida-core-base}${TAG:-}
     environment:
+      AIIDA_POSTGRES_HOSTNAME: database
+      AIIDA_BROKER_HOST: messaging
       RMQHOST: messaging
       TZ: Europe/Zurich
       SETUP_DEFAULT_AIIDA_PROFILE: 'true'
@@ -39,8 +41,8 @@ services:
     depends_on:
       database:
         condition: service_healthy
-            #messaging:
-            #    condition: service_healthy
+      messaging:
+        condition: service_healthy
 
 #volumes:
 #    aiida-postgres-db:

.docker/tests/conftest.py

@@ -42,8 +42,7 @@ def docker_compose(docker_services):
 def _docker_service_wait(docker_services):
     """Container startup wait."""
 
-    # using `docker_compose` fixture would
-    # trigger a separate container
+    # using `docker_compose` fixture would trigger a separate container
     docker_compose = docker_services._docker_compose
 
     def is_container_ready():
@@ -53,11 +52,27 @@ def is_container_ready():
             return False
         return '✔ broker:' in output and 'Daemon is running' in output
 
-    docker_services.wait_until_responsive(
-        timeout=600.0,
-        pause=2,
-        check=lambda: is_container_ready(),
-    )
+    try:
+        docker_services.wait_until_responsive(
+            timeout=300.0,
+            pause=10,
+            check=lambda: is_container_ready(),
+        )
+    except Exception:
+        print('Timed out waiting for the profile and daemon to be up and running.')
+
+        try:
+            docker_compose.execute('exec -T aiida verdi status').decode().strip()
+        except Exception as exception:
+            print(f'Output of `verdi status`:\n{exception}')
+
+        try:
+            docker_compose.execute('exec -T aiida verdi profile show').decode().strip()
+        except Exception as exception:
+            print(f'Output of `verdi status`:\n{exception}')
+
+        print(docker_compose.execute('logs').decode().strip())
+        raise
 
 
 @pytest.fixture

src/aiida/brokers/rabbitmq/defaults.py

@@ -2,12 +2,16 @@
 
 from __future__ import annotations
 
+import os
 import typing as t
 
 from aiida.common.extendeddicts import AttributeDict
+from aiida.common.log import AIIDA_LOGGER
 
 __all__ = ('BROKER_DEFAULTS',)
 
+LOGGER = AIIDA_LOGGER.getChild('brokers.rabbitmq.defaults')
+
 LAUNCH_QUEUE = 'process.queue'
 MESSAGE_EXCHANGE = 'messages'
 TASK_EXCHANGE = 'tasks'
@@ -32,11 +36,22 @@ def detect_rabbitmq_config() -> dict[str, t.Any] | None:
     """
     from kiwipy.rmq.threadcomms import connect
 
-    connection_params = dict(BROKER_DEFAULTS)
+    connection_params = {
+        'protocol': os.getenv('AIIDA_BROKER_PROTOCOL', BROKER_DEFAULTS['protocol']),
+        'username': os.getenv('AIIDA_BROKER_USERNAME', BROKER_DEFAULTS['username']),
+        'password': os.getenv('AIIDA_BROKER_PASSWORD', BROKER_DEFAULTS['password']),
+        'host': os.getenv('AIIDA_BROKER_HOST', BROKER_DEFAULTS['host']),
+        'port': os.getenv('AIIDA_BROKER_PORT', BROKER_DEFAULTS['port']),
+        'virtual_host': os.getenv('AIIDA_BROKER_VIRTUAL_HOST', BROKER_DEFAULTS['virtual_host']),
+        'heartbeat': os.getenv('AIIDA_BROKER_HEARTBEAT', BROKER_DEFAULTS['heartbeat']),
+    }
+
+    LOGGER.info(f'Attempting to connect to RabbitMQ with parameters: {connection_params}')
 
     try:
         connect(connection_params=connection_params)
     except ConnectionError:
         return None
 
-    return connection_params
+    # The profile configuration expects the keys of the broker config to be prefixed with ``broker_``.
+    return {f'broker_{key}': value for key, value in connection_params.items()}

src/aiida/cmdline/commands/cmd_presto.py

@@ -79,7 +79,7 @@ def detect_postgres_config(
         echo.echo_critical(f'Unable to automatically create the PostgreSQL user and database: {exception}')
 
     return {
-        'database_host': postgres_hostname,
+        'database_hostname': postgres_hostname,
         'database_port': postgres_port,
         'database_name': database_name,
         'database_username': database_username,