Release v2.6.3

.docker/aiida-core-base/Dockerfile

@@ -24,7 +24,7 @@
 
 # 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)
@@ -137,7 +137,7 @@
         mamba && \
     rm micromamba && \
     # Pin major.minor version of python
-    mamba list python | grep '^python ' | tr -s ' ' | cut -d ' ' -f 1,2 >> "${CONDA_DIR}/conda-meta/pinned" && \
+    mamba list python | grep -oP 'python\s+\K[\d.]+' | tr -s ' ' | cut -d ' ' -f 1,2 >> "${CONDA_DIR}/conda-meta/pinned" && \
     mamba clean --all -f -y && \
     fix-permissions "${CONDA_DIR}" && \
     fix-permissions "/home/${SYSTEM_USER}"
@@ -145,7 +145,7 @@
 # Add ~/.local/bin to PATH where the dependencies get installed via pip
 # This require the package installed with `--user` flag in pip, which we set as default.
 ENV PATH=${PATH}:/home/${SYSTEM_USER}/.local/bin
 ENV PIP_USER 1
 
 # Switch to root to install AiiDA and set AiiDA as service
 # Install AiiDA from source code

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

@@ -18,11 +18,6 @@ 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 \
         --verbosity info \

.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq/data/check

@@ -0,0 +1,15 @@
+#!/bin/bash
+
+rabbitmq-diagnostics ping
+
+if [ $? -ne 0 ]; then
+    exit 1
+fi
+
+rabbitmq-diagnostics check_running
+
+if [ $? -ne 0 ]; then
+    exit 1
+fi
+
+exit 0

.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq/notification-fd

@@ -0,0 +1 @@
+3

.docker/aiida-core-with-services/s6-assets/s6-rc.d/rabbitmq/run

@@ -2,5 +2,14 @@
 
 with-contenv
 
-foreground { s6-echo "Calling /etc/init/rabbitmq.sh" }
-rabbitmq-server
+foreground { s6-echo "Starting RMQ server and notifying back when the service is ready" }
+
+
+# For the container that includes the services, aiida-prepare.sh script is called as soon as the RabbitMQ startup script has
+# been launched, but it can take a while for the RMQ 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.
+# Here we use s6-notifyoncheck to do the polling healthy check of the readyness of RMQ service.
+#
+# -w 500: 500 ms between two invocations of ./data/check
+
+s6-notifyoncheck -w 500 rabbitmq-server

.github/workflows/extract-docker-image-names.sh

@@ -9,38 +9,35 @@ set -euo pipefail
 # The input to this script is a JSON string passed via BAKE_METADATA env variable
 # Here's example input (trimmed to relevant bits):
 # BAKE_METADATA: {
-#    "base": {
+#    "aiida-core-base": {
+#      # ...
 #      "containerimage.descriptor": {
 #        "mediaType": "application/vnd.docker.distribution.manifest.v2+json",
 #        "digest": "sha256:8e57a52b924b67567314b8ed3c968859cad99ea13521e60bbef40457e16f391d",
 #        "size": 6170,
 #      },
 #      "containerimage.digest": "sha256:8e57a52b924b67567314b8ed3c968859cad99ea13521e60bbef40457e16f391d",
-#      "image.name": "ghcr.io/aiidalab/base"
-#    },
-#    "aiida-core-base": {
 #      "image.name": "ghcr.io/aiidateam/aiida-core-base"
-#       "containerimage.digest": "sha256:6753a809b5b2675bf4c22408e07c1df155907a465b33c369ef93ebcb1c4fec26",
-#       "...": ""
-#    }
-#    "aiida-core-with-services": {
-#      "image.name": "ghcr.io/aiidateam/aiida-core-with-services"
-#      "containerimage.digest": "sha256:85ee91f61be1ea601591c785db038e5899d68d5fb89e07d66d9efbe8f352ee48",
-#      "...": ""
-#    }
+#    },
 #    "aiida-core-dev": {
-#      "image.name": "ghcr.io/aiidateam/aiida-core-with-services"
 #      "containerimage.digest": "sha256:4d9be090da287fcdf2d4658bb82f78bad791ccd15dac9af594fb8306abe47e97",
+#      "...": ...
+#      "image.name": "ghcr.io/aiidateam/aiida-core-dev"
+#    },
+#    "aiida-core-with-services": {
 #      "...": ""
-#    }
+#      "containerimage.digest": "sha256:85ee91f61be1ea601591c785db038e5899d68d5fb89e07d66d9efbe8f352ee48",
+#      "image.name": "ghcr.io/aiidateam/aiida-core-with-services"
+#    },
+#    "some-other-key": ...
 #  }
 #
 # Example output (real output is on one line):
 #
 # images={
-#   "AIIDA_CORE_BASE_IMAGE": "ghcr.io/aiidateam/aiida-core-base@sha256:8e57a52b924b67567314b8ed3c968859cad99ea13521e60bbef40457e16f391d",
-#   "AIIDA_CORE_WITH_SERVICES_IMAGE": "ghcr.io/aiidateam/aiida-core-with-services@sha256:6753a809b5b2675bf4c22408e07c1df155907a465b33c369ef93ebcb1c4fec26",
-#   "AIIDA_CORE_DEV_IMAGE": "ghcr.io/aiidateam/aiida-core-dev@sha256:85ee91f61be1ea601591c785db038e5899d68d5fb89e07d66d9efbe8f352ee48",
+#   "AIIDA_CORE_BASE_IMAGE": "ghcr.io/aiidateam/aiida-core-base@sha256:4c402a8bfd635650ad691674f8f29e7ddec5fa656fb425452067950415ee447f",
+#   "AIIDA_CORE_DEV_IMAGE": "ghcr.io/aiidateam/aiida-core-dev@sha256:f94c06e47f801e751f9829010b31532039b210aad2649d43205e16c08371b2ed",
+#   "AIIDA_CORE_WITH_SERVICES_IMAGE": "ghcr.io/aiidateam/aiida-core-with-services@sha256:bd8272f2a331af7eac3e83c44cc16d23b2e5f601a20ab4a865402659b758515e"
 # }
 #
 # This json output is later turned to environment variables using fromJson() GHA builtin
@@ -52,5 +49,7 @@ if [[ -z ${BAKE_METADATA-} ]];then
     exit 1
 fi
 
-images=$(echo "${BAKE_METADATA}" | jq -c '. as $base |[to_entries[] |{"key": (.key|ascii_upcase|sub("-"; "_"; "g") + "_IMAGE"), "value": [(.value."image.name"|split(",")[0]),.value."containerimage.digest"]|join("@")}] |from_entries')
+images=$(echo "${BAKE_METADATA}" |
+jq -c 'to_entries | map(select(.key | startswith("aiida"))) | from_entries' | # filters out every key that does not start with aiida
+jq -c '. as $base |[to_entries[] |{"key": (.key|ascii_upcase|sub("-"; "_"; "g") + "_IMAGE"), "value": [(.value."image.name"|split(",")[0]),.value."containerimage.digest"]|join("@")}] |from_entries')
 echo "images=$images"

CHANGELOG.md

@@ -1,5 +1,18 @@
 # Changelog
 
+## v2.6.3 - 2024-11-TODO
+
+### Fixes
+- CLI: Fix exception for `verdi plugin list` (#6560) [[c3b10b7]](https://github.com/aiidateam/aiida-core/commit/c3b10b759a9cd062800ef120591d5c7fd0ae4ee7)
+- `DirectScheduler`: Ensure killing child processes (#6572) [[fddffca]](https://github.com/aiidateam/aiida-core/commit/fddffca67b4f7e3b76b19df7db8e1511c449d2d9)   
+- Engine: Fix state change broadcast before process node is updated  (#6580) [[867353c]](https://github.com/aiidateam/aiida-core/commit/867353c415c61d94a2427d5225dd5224a1b95fb9)
+
+### Devops
+- Docker: Replace sleep with `s6-notifyoncheck` (#6475) [[9579378b]](https://github.com/aiidateam/aiida-core/commit/9579378ba063237baa5b73380eb8e9f0a28529ee)
+- Fix failed docker CI using more reasoning grep regex to parse python version (#6581) [[332a4a91]](https://github.com/aiidateam/aiida-core/commit/332a4a915771afedcb144463b012558e4669e529)
+- DevOps: Fix json query in reading the docker names to filter out fields not starting with aiida (#6573) [[e1467edc]](https://github.com/aiidateam/aiida-core/commit/e1467edca902867e53605e0e60b67f8767bf8d3e)
+
+
 ## v2.6.2 - 2024-08-07
 
 ### Fixes

src/aiida/__init__.py

@@ -27,7 +27,7 @@
     'For further information please visit http://www.aiida.net/. All rights reserved.'
 )
 __license__ = 'MIT license, see LICENSE.txt file.'
-__version__ = '2.6.2'
+__version__ = '2.6.3'
 __authors__ = 'The AiiDA team.'
 __paper__ = (
     'S. P. Huber et al., "AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and '

src/aiida/cmdline/commands/cmd_plugin.py

@@ -47,14 +47,13 @@ def plugin_list(entry_point_group, entry_point):
         except EntryPointError as exception:
             echo.echo_critical(str(exception))
         else:
-            try:
-                if (inspect.isclass(plugin) and issubclass(plugin, Process)) or (
-                    hasattr(plugin, 'is_process_function') and plugin.is_process_function
-                ):
-                    print_process_info(plugin)
-                else:
-                    echo.echo(str(plugin.get_description()))
-            except AttributeError:
+            if (inspect.isclass(plugin) and issubclass(plugin, Process)) or (
+                hasattr(plugin, 'is_process_function') and plugin.is_process_function
+            ):
+                print_process_info(plugin)
+            elif plugin.__doc__:
+                echo.echo(plugin.__doc__)
+            else:
                 echo.echo_error(f'No description available for {entry_point}')
     else:
         entry_points = get_entry_point_names(entry_point_group)

src/aiida/engine/processes/process.py

@@ -418,18 +418,14 @@ def on_entered(self, from_state: Optional[plumpy.process_states.State]) -> None:
 
         from aiida.engine.utils import set_process_state_change_timestamp
 
-        super().on_entered(from_state)
-
         if self._state.LABEL is ProcessState.EXCEPTED:
             # The process is already excepted so simply update the process state on the node and let the process
             # complete the state transition to the terminal state. If another exception is raised during this exception
             # handling, the process transitioning is cut short and never makes it to the terminal state.
             self.node.set_process_state(self._state.LABEL)
             return
 
-        # For reasons unknown, it is important to update the outputs first, before doing anything else, otherwise there
-        # is the risk that certain outputs do not get attached before the process reaches a terminal state. Nevertheless
-        # we need to guarantee that the process state gets updated even if the ``update_outputs`` call excepts, for
+        # We need to guarantee that the process state gets updated even if the ``update_outputs`` call excepts, for
         # example if the process implementation attaches an invalid output through ``Process.out``, and so we call the
         # ``ProcessNode.set_process_state`` in the finally-clause. This way the state gets properly set on the node even
         # if the process is transitioning to the terminal excepted state.
@@ -443,6 +439,12 @@ def on_entered(self, from_state: Optional[plumpy.process_states.State]) -> None:
         self._save_checkpoint()
         set_process_state_change_timestamp(self.node)
 
+        # The updating of outputs and state has to be performed before the super is called because the super will
+        # broadcast state changes and parent processes may start running again before the state change is completed. It
+        # is possible that they will read the old process state and outputs that they check may not yet have been
+        # attached.
+        super().on_entered(from_state)
+
     @override
     def on_terminated(self) -> None:
         """Called when a Process enters a terminal state."""

src/aiida/orm/utils/serialize.py

@@ -48,7 +48,7 @@
 
 def enum_constructor(loader: yaml.Loader, serialized: yaml.Node) -> Enum:
     """Construct an enum from the serialized representation."""
-    deserialized: str = loader.construct_scalar(serialized)  # type: ignore[arg-type,assignment]
+    deserialized: str = loader.construct_scalar(serialized)  # type: ignore[arg-type]
     identifier, value = deserialized.split('|')
     cls = get_object_loader().load_object(identifier)
     enum = cls(value)

src/aiida/schedulers/plugins/direct.py

@@ -8,6 +8,8 @@
 ###########################################################################
 """Plugin for direct execution."""
 
+from typing import Union
+
 import aiida.schedulers
 from aiida.common.escaping import escape_for_bash
 from aiida.schedulers import SchedulerError
@@ -352,13 +354,28 @@ def _parse_submit_output(self, retval, stdout, stderr):
 
         return stdout.strip()
 
-    def _get_kill_command(self, jobid):
-        """Return the command to kill the job with specified jobid."""
-        submit_command = f'kill {jobid}'
+    def _get_kill_command(self, jobid: Union[int, str]) -> str:
+        """Return the command to kill the process with specified id and all its descendants.
+
+        :param jobid: The job id is in the case of the
+                :py:class:`~aiida.schedulers.plugins.direct.DirectScheduler` the process id.
+
+        :return: A string containing the kill command.
+        """
+        from psutil import Process
+
+        # get a list of the process id of all descendants
+        process = Process(int(jobid))
+        children = process.children(recursive=True)
+        jobids = [str(jobid)]
+        jobids.extend([str(child.pid) for child in children])
+        jobids_str = ' '.join(jobids)
+
+        kill_command = f'kill {jobids_str}'
 
         self.logger.info(f'killing job {jobid}')
 
-        return submit_command
+        return kill_command
 
     def _parse_kill_output(self, retval, stdout, stderr):
         """Parse the output of the kill command.

tests/cmdline/commands/test_plugin.py

@@ -11,7 +11,7 @@
 import pytest
 from aiida.cmdline.commands import cmd_plugin
 from aiida.parsers import Parser
-from aiida.plugins import CalculationFactory, ParserFactory, WorkflowFactory
+from aiida.plugins import BaseFactory
 from aiida.plugins.entry_point import ENTRY_POINT_GROUP_TO_MODULE_PATH_MAP
 
 
@@ -43,6 +43,7 @@ def test_plugin_list_non_existing(run_cli_command):
     'entry_point_string',
     (
         'aiida.calculations:core.arithmetic.add',
+        'aiida.data:core.array',
         'aiida.workflows:core.arithmetic.multiply_add',
         'aiida.workflows:core.arithmetic.add_multiply',
     ),
@@ -52,24 +53,20 @@ def test_plugin_list_detail(run_cli_command, entry_point_string):
     from aiida.plugins.entry_point import parse_entry_point_string
 
     entry_point_group, entry_point_name = parse_entry_point_string(entry_point_string)
-    factory = CalculationFactory if entry_point_group == 'aiida.calculations' else WorkflowFactory
-    entry_point = factory(entry_point_name)
+    entry_point = BaseFactory(entry_point_group, entry_point_name)
 
     result = run_cli_command(cmd_plugin.plugin_list, [entry_point_group, entry_point_name])
     assert entry_point.__doc__ in result.output
 
 
-class CustomParser(Parser):
-    @classmethod
-    def get_description(cls) -> str:
-        return 'str69'
+class NoDocStringPluginParser(Parser):
+    pass
 
 
-def test_plugin_description(run_cli_command, entry_points):
-    """Test that ``verdi plugin list`` uses ``get_description`` if defined."""
-
-    entry_points.add(CustomParser, 'aiida.parsers:custom.parser')
-    assert ParserFactory('custom.parser') is CustomParser
+def test_plugin_list_no_docstring(run_cli_command, entry_points):
+    """Test ``verdi plugin list`` does not fail if the plugin does not define a docstring."""
+    entry_points.add(NoDocStringPluginParser, 'aiida.parsers:custom.parser')
+    assert BaseFactory('aiida.parsers', 'custom.parser') is NoDocStringPluginParser
 
     result = run_cli_command(cmd_plugin.plugin_list, ['aiida.parsers', 'custom.parser'])
-    assert result.output.strip() == 'str69'
+    assert result.output.strip() == 'Error: No description available for custom.parser'

tests/engine/test_process.py

@@ -175,6 +175,36 @@ def test_work_calc_finish(self):
         run(process)
         assert process.node.is_finished_ok
 
+    def test_on_finish_node_updated_before_broadcast(self, monkeypatch):
+        """Tests if the process state and output has been updated in the database before a broadcast is invoked.
+
+        In plumpy.Process.on_entered the state update is broadcasted. When a process is finished this results in the
+        next process being run. If the next process will access the process that just finished, it can result in not
+        being able to retrieve the outputs or correct process state because this information has yet not been updated
+        them in the database.
+        """
+        import copy
+
+        # By monkeypatching the parent class we can check the state when the
+        # parents class method is invoked and check if the state has be
+        # correctly updated.
+        original_on_entered = copy.deepcopy(plumpy.Process.on_entered)
+
+        def on_entered(self, from_state):
+            if self._state.LABEL.value == 'finished':
+                assert (
+                    self.node.is_finished_ok
+                ), 'Node state should have been updated before plumpy.Process.on_entered is invoked.'
+                assert (
+                    self.node.outputs.result.value == 2
+                ), 'Outputs should have been attached before plumpy.Process.on_entered is invoked.'
+            original_on_entered(self, from_state)
+
+        monkeypatch.setattr(plumpy.Process, 'on_entered', on_entered)
+        # Ensure that process has run correctly otherwise the asserts in the
+        # monkeypatched member function have been skipped
+        assert run_get_node(test_processes.AddProcess, a=1, b=1).node.is_finished_ok, 'Process should not fail.'
+
     @staticmethod
     def test_save_instance_state():
         """Test save instance's state."""

tests/schedulers/test_direct.py

@@ -70,3 +70,41 @@ def test_submit_script_with_num_cores_per_mpiproc(scheduler, template):
     )
     result = scheduler.get_submit_script(template)
     assert f'export OMP_NUM_THREADS={num_cores_per_mpiproc}' in result
+
+
+@pytest.mark.timeout(timeout=10)
+def test_kill_job(scheduler, tmpdir):
+    """Test if kill_job kill all descendant children from the process.
+    For that we spawn a new process that runs a sleep command, then we
+    kill it and check if the sleep process is still alive.
+
+    current process     forked process                 run script.sh
+         python─────────────python───────────────────bash──────sleep
+                     we kill this process       we check if still running
+    """
+    import multiprocessing
+    import time
+
+    from aiida.transports.plugins.local import LocalTransport
+    from psutil import Process
+
+    def run_sleep_100():
+        import subprocess
+
+        script = tmpdir / 'sleep.sh'
+        script.write('sleep 100')
+        # this is blocking for the process entering
+        subprocess.run(['bash', script.strpath], check=False)
+
+    forked_process = multiprocessing.Process(target=run_sleep_100)
+    forked_process.start()
+    while len(forked_process_children := Process(forked_process.pid).children(recursive=True)) != 2:
+        time.sleep(0.1)
+    bash_process = forked_process_children[0]
+    sleep_process = forked_process_children[1]
+    with LocalTransport() as transport:
+        scheduler.set_transport(transport)
+        scheduler.kill(forked_process.pid)
+    while bash_process.is_running() or sleep_process.is_running():
+        time.sleep(0.1)
+    forked_process.join()