WIP: Implement force-kill option in verdi process kill

environment.yml

@@ -22,7 +22,6 @@ dependencies:
 - importlib-metadata~=6.0
 - numpy~=1.21
 - paramiko~=3.0
-- plumpy~=0.22.3
 - pgsu~=0.3.0
 - psutil~=5.6
 - psycopg[binary]~=3.0
@@ -35,3 +34,5 @@ dependencies:
 - tqdm~=4.45
 - upf_to_json~=0.9.2
 - wrapt~=1.11
+- pip:
+  - plumpy@git+https://github.com/aiidateam/plumpy.git@force-kill#egg=plumpy

pyproject.toml

@@ -34,7 +34,7 @@ dependencies = [
   'importlib-metadata~=6.0',
   'numpy~=1.21',
   'paramiko~=3.0',
-  'plumpy~=0.22.3',
+  'plumpy@git+https://github.com/aiidateam/plumpy.git@force-kill#egg=plumpy',
   'pgsu~=0.3.0',
   'psutil~=5.6',
   'psycopg[binary]~=3.0',

src/aiida/cmdline/commands/cmd_process.py

@@ -320,8 +320,12 @@ def process_status(call_link_label, most_recent_node, max_depth, processes):
 @options.ALL(help='Kill all processes if no specific processes are specified.')
 @options.TIMEOUT()
 @options.WAIT()
+@options.FORCE_KILL(
+    help='Force kill the process if it does not respond to the initial kill signal.\n'
+    ' Note: This may lead to orphaned jobs on your HPC and should be used with caution.'
+)
 @decorators.with_dbenv()
-def process_kill(processes, all_entries, timeout, wait):
+def process_kill(processes, all_entries, timeout, wait, force_kill):
     """Kill running processes.
 
     Kill one or multiple running processes."""
@@ -340,7 +344,12 @@ def process_kill(processes, all_entries, timeout, wait):
 
     with capture_logging() as stream:
         try:
-            message = 'Killed through `verdi process kill`'
+            if force_kill:
+                echo.echo_warning('Force kill is enabled. This may lead to orphaned jobs on your HPC.')
+                # note: It's important to include -F in the message, as this is used to identify force-killed processes.
+                message = 'Force killed through `verdi process kill -F`'
+            else:
+                message = 'Killed through `verdi process kill`'
             control.kill_processes(processes, all_entries=all_entries, timeout=timeout, wait=wait, message=message)
         except control.ProcessTimeoutException as exception:
             echo.echo_critical(f'{exception}\n{REPAIR_INSTRUCTIONS}')

src/aiida/cmdline/params/options/main.py

@@ -61,6 +61,7 @@
     'EXPORT_FORMAT',
     'FAILED',
     'FORCE',
+    'FORCE_KILL',
     'FORMULA_MODE',
     'FREQUENCY',
     'GROUP',
@@ -329,6 +330,14 @@ def set_log_level(ctx, _param, value):
 
 FORCE = OverridableOption('-f', '--force', is_flag=True, default=False, help='Do not ask for confirmation.')
 
+FORCE_KILL = OverridableOption(
+    '-F',
+    '--force-kill',
+    is_flag=True,
+    default=False,
+    help='Kills the process without waiting for a confirmation if the job has been killed from remote.',
+)
+
 SILENT = OverridableOption('-s', '--silent', is_flag=True, default=False, help='Suppress any output printed to stdout.')
 
 VISUALIZATION_FORMAT = OverridableOption(

src/aiida/engine/processes/calcjobs/tasks.py

@@ -101,9 +101,9 @@ async def do_upload():
 
     try:
         logger.info(f'scheduled request to upload CalcJob<{node.pk}>')
-        ignore_exceptions = (plumpy.futures.CancelledError, PreSubmitException, plumpy.process_states.Interruption)
+        breaking_exceptions = (plumpy.futures.CancelledError, PreSubmitException, plumpy.process_states.Interruption)
         skip_submit = await exponential_backoff_retry(
-            do_upload, initial_interval, max_attempts, logger=node.logger, ignore_exceptions=ignore_exceptions
+            do_upload, initial_interval, max_attempts, logger=node.logger, breaking_exceptions=breaking_exceptions
         )
     except PreSubmitException:
         raise
@@ -149,9 +149,9 @@ async def do_submit():
 
     try:
         logger.info(f'scheduled request to submit CalcJob<{node.pk}>')
-        ignore_exceptions = (plumpy.futures.CancelledError, plumpy.process_states.Interruption)
+        breaking_exceptions = (plumpy.futures.CancelledError, plumpy.process_states.Interruption)
         result = await exponential_backoff_retry(
-            do_submit, initial_interval, max_attempts, logger=node.logger, ignore_exceptions=ignore_exceptions
+            do_submit, initial_interval, max_attempts, logger=node.logger, breaking_exceptions=breaking_exceptions
         )
     except (plumpy.futures.CancelledError, plumpy.process_states.Interruption):
         raise
@@ -207,9 +207,9 @@ async def do_update():
 
     try:
         logger.info(f'scheduled request to update CalcJob<{node.pk}>')
-        ignore_exceptions = (plumpy.futures.CancelledError, plumpy.process_states.Interruption)
+        breaking_exceptions = (plumpy.futures.CancelledError, plumpy.process_states.Interruption)
         job_done = await exponential_backoff_retry(
-            do_update, initial_interval, max_attempts, logger=node.logger, ignore_exceptions=ignore_exceptions
+            do_update, initial_interval, max_attempts, logger=node.logger, breaking_exceptions=breaking_exceptions
         )
     except (plumpy.futures.CancelledError, plumpy.process_states.Interruption):
         raise
@@ -257,9 +257,9 @@ async def do_monitor():
 
     try:
         logger.info(f'scheduled request to monitor CalcJob<{node.pk}>')
-        ignore_exceptions = (plumpy.futures.CancelledError, plumpy.process_states.Interruption)
+        breaking_exceptions = (plumpy.futures.CancelledError, plumpy.process_states.Interruption)
         monitor_result = await exponential_backoff_retry(
-            do_monitor, initial_interval, max_attempts, logger=node.logger, ignore_exceptions=ignore_exceptions
+            do_monitor, initial_interval, max_attempts, logger=node.logger, breaking_exceptions=breaking_exceptions
         )
     except (plumpy.futures.CancelledError, plumpy.process_states.Interruption):
         raise
@@ -333,9 +333,9 @@ async def do_retrieve():
 
     try:
         logger.info(f'scheduled request to retrieve CalcJob<{node.pk}>')
-        ignore_exceptions = (plumpy.futures.CancelledError, plumpy.process_states.Interruption)
+        breaking_exceptions = (plumpy.futures.CancelledError, plumpy.process_states.Interruption)
         result = await exponential_backoff_retry(
-            do_retrieve, initial_interval, max_attempts, logger=node.logger, ignore_exceptions=ignore_exceptions
+            do_retrieve, initial_interval, max_attempts, logger=node.logger, breaking_exceptions=breaking_exceptions
         )
     except (plumpy.futures.CancelledError, plumpy.process_states.Interruption):
         raise
@@ -384,7 +384,7 @@ async def do_stash():
             initial_interval,
             max_attempts,
             logger=node.logger,
-            ignore_exceptions=plumpy.process_states.Interruption,
+            breaking_exceptions=plumpy.process_states.Interruption,
         )
     except plumpy.process_states.Interruption:
         raise
@@ -428,10 +428,13 @@ async def do_kill():
     try:
         logger.info(f'scheduled request to kill CalcJob<{node.pk}>')
         result = await exponential_backoff_retry(do_kill, initial_interval, max_attempts, logger=node.logger)
+    # Note: any exception raised here, will result in the process being excepted. not killed!
+    # There for it can result in orphaned jobs!
     except plumpy.process_states.Interruption:
+        logger.warning(f'killing CalcJob<{node.pk}> excepted, the job might be orphaned.')
         raise
     except Exception as exception:
-        logger.warning(f'killing CalcJob<{node.pk}> failed')
+        logger.warning(f'killing CalcJob<{node.pk}> excepted, the job might be orphaned.')
         raise TransportTaskException(f'kill_calculation failed {max_attempts} times consecutively') from exception
     else:
         logger.info(f'killing CalcJob<{node.pk}> successful')
@@ -567,6 +570,22 @@ async def execute(self) -> plumpy.process_states.State:  # type: ignore[override
             raise plumpy.process_states.PauseInterruption(f'Pausing after failed transport task: {exception}')
         except plumpy.process_states.KillInterruption as exception:
             await self._kill_job(node, transport_queue)
+            node.set_process_status(str(exception))
+            return self.retrieve(monitor_result=self._monitor_result)
+        except plumpy.process_states.ForceKillInterruption as exception:
+            if node.get_state() in [CalcJobState.UPLOADING, CalcJobState.SUBMITTING]:
+                logger.warning(f'CalcJob<{node.pk}> force killed, it was in the {node.get_state()} state')
+            else:
+                logger.warning(
+                    f'CalcJob<{node.pk}> is being force killed. The associated job on the computer'
+                    ' is not being killed through the scheduler and may continue running.'
+                )
+
+                if self._killing is not None:
+                    self._killing.set_result(True)
+                else:
+                    logger.info(f'Forcekilled CalcJob<{node.pk}> but async future was None')
+
             node.set_process_status(str(exception))
             return self.retrieve(monitor_result=self._monitor_result)
         except (plumpy.futures.CancelledError, asyncio.CancelledError):

src/aiida/engine/processes/control.py

@@ -144,7 +144,7 @@ def pause_processes(
 
     .. note:: Requires the daemon to be running, or processes will be unresponsive.
 
-    :param processes: List of processes to play.
+    :param processes: List of processes to pause.
     :param all_entries: Pause all playing processes.
     :param timeout: Raise a ``ProcessTimeoutException`` if the process does not respond within this amount of seconds.
     :param wait: Set to ``True`` to wait for process response, for ``False`` the action is fire-and-forget.
@@ -279,9 +279,12 @@ def handle_result(result):
             try:
                 # unwrap is need here since LoopCommunicator will also wrap a future
                 unwrapped = unwrap_kiwi_future(future)
-                result = unwrapped.result()
+                result = unwrapped.result(timeout=timeout)
             except communications.TimeoutError:
-                LOGGER.error(f'call to {infinitive} Process<{process.pk}> timed out')
+                if process.is_terminated:
+                    LOGGER.report(f'request to {infinitive} Process<{process.pk}> sent')
+                else:
+                    LOGGER.error(f'call to {infinitive} Process<{process.pk}> timed out')
             except Exception as exception:
                 LOGGER.error(f'failed to {infinitive} Process<{process.pk}>: {exception}')
             else:

src/aiida/engine/utils.py

@@ -101,7 +101,7 @@ async def with_interrupt(self, coro: Awaitable[Any]) -> Any:
             import asyncio
             loop = asyncio.get_event_loop()
 
-            interruptable = InterutableFuture()
+            interruptable = InterruptableFuture()
             loop.call_soon(interruptable.interrupt, RuntimeError("STOP"))
             loop.run_until_complete(interruptable.with_interrupt(asyncio.sleep(2.)))
             >>> RuntimeError: STOP
@@ -124,7 +124,7 @@ def interruptable_task(
 ) -> InterruptableFuture:
     """Turn the given coroutine into an interruptable task by turning it into an InterruptableFuture and returning it.
 
-    :param coro: the coroutine that should be made interruptable with object of InterutableFuture as last paramenter
+    :param coro: the coroutine that should be made interruptable with object of InterruptableFuture as last parameter
     :param loop: the event loop in which to run the coroutine, by default uses asyncio.get_event_loop()
     :return: an InterruptableFuture
     """
@@ -178,7 +178,7 @@ async def exponential_backoff_retry(
     initial_interval: Union[int, float] = 10.0,
     max_attempts: int = 5,
     logger: Optional[logging.Logger] = None,
-    ignore_exceptions: Union[None, Type[Exception], Tuple[Type[Exception], ...]] = None,
+    breaking_exceptions: Union[None, Type[Exception], Tuple[Type[Exception], ...]] = None,
 ) -> Any:
     """Coroutine to call a function, recalling it with an exponential backoff in the case of an exception
 
@@ -190,7 +190,8 @@ async def exponential_backoff_retry(
     :param fct: the function to call, which will be turned into a coroutine first if it is not already
     :param initial_interval: the time to wait after the first caught exception before calling the coroutine again
     :param max_attempts: the maximum number of times to call the coroutine before re-raising the exception
-    :param ignore_exceptions: exceptions to ignore, i.e. when caught do nothing and simply re-raise
+    :param breaking_exceptions: exceptions that breaks EBM loop. These exceptions are re-raise.
+        If None, all exceptions are raised only after max_attempts reached.
     :return: result if the ``coro`` call completes within ``max_attempts`` retries without raising
     """
     if logger is None:
@@ -205,8 +206,7 @@ async def exponential_backoff_retry(
             result = await coro()
             break  # Finished successfully
         except Exception as exception:
-            # Re-raise exceptions that should be ignored
-            if ignore_exceptions is not None and isinstance(exception, ignore_exceptions):
+            if breaking_exceptions is not None and isinstance(exception, breaking_exceptions):
                 raise
 
             count = iteration + 1

src/aiida/tools/pytest_fixtures/__init__.py

@@ -16,6 +16,7 @@
 from .daemon import daemon_client, started_daemon_client, stopped_daemon_client, submit_and_await
 from .entry_points import entry_points
 from .globals import aiida_manager
+from .hardpatch import inject_patch
 from .orm import (
     aiida_code,
     aiida_code_installed,
@@ -52,6 +53,7 @@
     'started_daemon_client',
     'stopped_daemon_client',
     'submit_and_await',
+    'inject_patch',
 )