###########################################################################
# Copyright (c), The AiiDA team. All rights reserved. #
# This file is part of the AiiDA code. #
# #
# The code is hosted on GitHub at https://github.com/aiidateam/aiida-core #
# For further information on the license, see the LICENSE.txt file #
# For further information please visit http://www.aiida.net #
###########################################################################
"""Implementation of the CalcJob process."""
from __future__ import annotations
import dataclasses
import io
import json
import os
import shutil
from typing import Any, Dict, Hashable, Optional, Type, Union
import plumpy.ports
import plumpy.process_states
from aiida import orm
from aiida.common import AttributeDict, exceptions
from aiida.common.datastructures import CalcInfo, FileCopyOperation
from aiida.common.folders import Folder
from aiida.common.lang import classproperty, override
from aiida.common.links import LinkType
from ..exit_code import ExitCode
from ..ports import PortNamespace
from ..process import Process, ProcessState
from ..process_spec import CalcJobProcessSpec
from .importer import CalcJobImporter
from .monitors import CalcJobMonitor
from .tasks import UPLOAD_COMMAND, Waiting
__all__ = ('CalcJob',)
[docs]
def validate_calc_job(inputs: Any, ctx: PortNamespace) -> Optional[str]:
"""Validate the entire set of inputs passed to the `CalcJob` constructor.
Reasons that will cause this validation to raise an `InputValidationError`:
* No `Computer` has been specified, neither directly in `metadata.computer` nor indirectly through the `Code` input
* The specified computer is not stored
* The `Computer` specified in `metadata.computer` is not the same as that of the specified `Code`
* No `Code` has been specified and no `remote_folder` input has been specified, i.e. this is no import run
:return: string with error message in case the inputs are invalid
"""
try:
ctx.get_port('code')
ctx.get_port('metadata.computer')
except ValueError:
# If the namespace no longer contains the `code` or `metadata.computer` ports we skip validation
return None
remote_folder = inputs.get('remote_folder', None)
if remote_folder is not None:
# The `remote_folder` input has been specified and so this concerns an import run, which means that neither
# a `Code` nor a `Computer` are required. However, they are allowed to be specified but will not be explicitly
# checked for consistency.
return None
code = inputs.get('code', None)
computer_from_code = code.computer
computer_from_metadata = inputs.get('metadata', {}).get('computer', None)
if not computer_from_code and not computer_from_metadata:
return 'no computer has been specified in `metadata.computer` nor via `code`.'
if computer_from_code and not computer_from_code.is_stored:
return f'the Computer<{computer_from_code}> is not stored'
if computer_from_metadata and not computer_from_metadata.is_stored:
return f'the Computer<{computer_from_metadata}> is not stored'
if computer_from_code and computer_from_metadata and computer_from_code.uuid != computer_from_metadata.uuid:
return (
'Computer<{}> explicitly defined in `metadata.computer` is different from Computer<{}> which is the '
'computer of Code<{}> defined as the `code` input.'.format(computer_from_metadata, computer_from_code, code)
)
try:
resources_port = ctx.get_port('metadata.options.resources')
except ValueError:
return None
# If the resources port exists but is not required, we don't need to validate it against the computer's scheduler
if not resources_port.required:
return None
computer = computer_from_code or computer_from_metadata
scheduler = computer.get_scheduler()
try:
resources = inputs['metadata']['options']['resources']
except KeyError:
return 'input `metadata.options.resources` is required but is not specified'
scheduler.preprocess_resources(resources, computer.get_default_mpiprocs_per_machine())
try:
scheduler.validate_resources(**resources)
except ValueError as exception:
return f'input `metadata.options.resources` is not valid for the `{scheduler}` scheduler: {exception}'
return None
[docs]
def validate_stash_options(stash_options: Any, _: Any) -> Optional[str]:
"""Validate the ``stash`` options."""
from aiida.common.datastructures import StashMode
target_base = stash_options.get('target_base', None)
source_list = stash_options.get('source_list', None)
stash_mode = stash_options.get('mode', StashMode.COPY.value)
if not isinstance(target_base, str) or not os.path.isabs(target_base):
return f'`metadata.options.stash.target_base` should be an absolute filepath, got: {target_base}'
if not isinstance(source_list, (list, tuple)) or any(
not isinstance(src, str) or os.path.isabs(src) for src in source_list
):
port = 'metadata.options.stash.source_list'
return f'`{port}` should be a list or tuple of relative filepaths, got: {source_list}'
try:
StashMode(stash_mode)
except ValueError:
port = 'metadata.options.stash.mode'
return f'`{port}` should be a member of aiida.common.datastructures.StashMode, got: {stash_mode}'
return None
[docs]
def validate_monitors(monitors: Any, _: PortNamespace) -> Optional[str]:
"""Validate the ``monitors`` input namespace."""
for key, monitor_node in monitors.items():
try:
CalcJobMonitor(**monitor_node.get_dict())
except (exceptions.EntryPointError, TypeError, ValueError) as exception:
return f'`monitors.{key}` is invalid: {exception}'
return None
[docs]
def validate_parser(parser_name: Any, _: PortNamespace) -> Optional[str]:
"""Validate the parser.
:return: string with error message in case the inputs are invalid
"""
from aiida.plugins import ParserFactory
try:
ParserFactory(parser_name)
except exceptions.EntryPointError as exception:
return f'invalid parser specified: {exception}'
return None
[docs]
def validate_additional_retrieve_list(additional_retrieve_list: Any, _: Any) -> Optional[str]:
"""Validate the additional retrieve list.
:return: string with error message in case the input is invalid.
"""
if any(not isinstance(value, str) or os.path.isabs(value) for value in additional_retrieve_list):
return f'`additional_retrieve_list` should only contain relative filepaths but got: {additional_retrieve_list}'
return None
[docs]
class CalcJob(Process):
"""Implementation of the CalcJob process."""
_node_class = orm.CalcJobNode
_spec_class = CalcJobProcessSpec
link_label_retrieved: str = 'retrieved'
KEY_CACHE_VERSION: str = 'cache_version'
CACHE_VERSION: int | None = None
[docs]
def __init__(self, *args, **kwargs) -> None:
"""Construct a CalcJob instance.
Construct the instance only if it is a sub class of `CalcJob`, otherwise raise `InvalidOperation`.
See documentation of :class:`aiida.engine.Process`.
"""
if self.__class__ == CalcJob:
raise exceptions.InvalidOperation('cannot construct or launch a base `CalcJob` class.')
super().__init__(*args, **kwargs)
[docs]
@classmethod
def define(cls, spec: CalcJobProcessSpec) -> None: # type: ignore[override]
"""Define the process specification, including its inputs, outputs and known exit codes.
Ports are added to the `metadata` input namespace (inherited from the base Process),
and a `code` input Port, a `remote_folder` output Port and retrieved folder output Port
are added.
:param spec: the calculation job process spec to define.
"""
super().define(spec)
spec.inputs.validator = validate_calc_job # type: ignore[assignment] # takes only PortNamespace not Port
spec.input(
'code',
valid_type=orm.AbstractCode,
required=False,
help='The `Code` to use for this job. This input is required, unless the `remote_folder` input is '
'specified, which means an existing job is being imported and no code will actually be run.',
)
spec.input_namespace(
'monitors',
valid_type=orm.Dict,
required=False,
validator=validate_monitors,
help='Add monitoring functions that can inspect output files while the job is running and decide to '
'prematurely terminate the job.',
)
spec.input(
'remote_folder',
valid_type=orm.RemoteData,
required=False,
help='Remote directory containing the results of an already completed calculation job without AiiDA. The '
'inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the '
'engine will recreate the input files and then proceed straight to the retrieve step where the files '
'of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a '
'parser is defined in the inputs, the results are parsed and attached as output nodes as usual.',
)
spec.input(
'metadata.dry_run',
valid_type=bool,
default=False,
help='When set to `True` will prepare the calculation job for submission but not actually launch it.',
)
spec.input(
'metadata.computer',
valid_type=orm.Computer,
required=False,
help='When using a "local" code, set the computer on which the calculation should be run.',
)
spec.input_namespace(f'{spec.metadata_key}.{spec.options_key}', required=False)
spec.input(
'metadata.options.input_filename',
valid_type=str,
required=False,
help='Filename to which the input for the code that is to be run is written.',
)
spec.input(
'metadata.options.output_filename',
valid_type=str,
required=False,
help='Filename to which the content of stdout of the code that is to be run is written.',
)
spec.input(
'metadata.options.submit_script_filename',
valid_type=str,
default='_aiidasubmit.sh',
help='Filename to which the job submission script is written.',
)
spec.input(
'metadata.options.scheduler_stdout',
valid_type=str,
default='_scheduler-stdout.txt',
help='Filename to which the content of stdout of the scheduler is written.',
)
spec.input(
'metadata.options.scheduler_stderr',
valid_type=str,
default='_scheduler-stderr.txt',
help='Filename to which the content of stderr of the scheduler is written.',
)
spec.input(
'metadata.options.resources',
valid_type=dict,
required=True,
help='Set the dictionary of resources to be used by the scheduler plugin, like the number of nodes, '
'cpus etc. This dictionary is scheduler-plugin dependent. Look at the documentation of the '
'scheduler for more details.',
)
spec.input(
'metadata.options.max_wallclock_seconds',
valid_type=int,
required=False,
help='Set the wallclock in seconds asked to the scheduler',
)
spec.input(
'metadata.options.custom_scheduler_commands',
valid_type=str,
default='',
help='Set a (possibly multiline) string with the commands that the user wants to manually set for the '
'scheduler. The difference of this option with respect to the `prepend_text` is the position in '
'the scheduler submission file where such text is inserted: with this option, the string is '
'inserted before any non-scheduler command',
)
spec.input(
'metadata.options.queue_name',
valid_type=str,
required=False,
help='Set the name of the queue on the remote computer',
)
spec.input(
'metadata.options.rerunnable',
valid_type=bool,
required=False,
help='Determines if the calculation can be requeued / rerun.',
)
spec.input(
'metadata.options.account',
valid_type=str,
required=False,
help='Set the account to use in for the queue on the remote computer',
)
spec.input(
'metadata.options.qos',
valid_type=str,
required=False,
help='Set the quality of service to use in for the queue on the remote computer',
)
spec.input(
'metadata.options.withmpi',
valid_type=bool,
required=False,
help='Set the calculation to use mpi',
)
spec.input(
'metadata.options.mpirun_extra_params',
valid_type=(list, tuple),
default=lambda: [],
help='Set the extra params to pass to the mpirun (or equivalent) command after the one provided in '
'computer.mpirun_command. Example: mpirun -np 8 extra_params[0] extra_params[1] ... exec.x',
)
spec.input(
'metadata.options.import_sys_environment',
valid_type=bool,
default=True,
help='If set to true, the submission script will load the system environment variables',
)
spec.input(
'metadata.options.environment_variables',
valid_type=dict,
default=lambda: {},
help='Set a dictionary of custom environment variables for this calculation',
)
spec.input(
'metadata.options.environment_variables_double_quotes',
valid_type=bool,
default=False,
help='If set to True, use double quotes instead of single quotes to escape the environment variables '
'specified in ``environment_variables``.',
)
spec.input(
'metadata.options.priority', valid_type=str, required=False, help='Set the priority of the job to be queued'
)
spec.input(
'metadata.options.max_memory_kb',
valid_type=int,
required=False,
help='Set the maximum memory (in KiloBytes) to be asked to the scheduler',
)
spec.input(
'metadata.options.prepend_text',
valid_type=str,
default='',
help='Set the calculation-specific prepend text, which is going to be prepended in the scheduler-job '
'script, just before the code execution',
)
spec.input(
'metadata.options.append_text',
valid_type=str,
default='',
help='Set the calculation-specific append text, which is going to be appended in the scheduler-job '
'script, just after the code execution',
)
spec.input(
'metadata.options.parser_name',
valid_type=str,
required=False,
validator=validate_parser,
help='Set a string for the output parser. Can be None if no output plugin is available or needed',
)
spec.input(
'metadata.options.additional_retrieve_list',
required=False,
valid_type=(list, tuple),
validator=validate_additional_retrieve_list,
help='List of relative file paths that should be retrieved in addition to what the plugin specifies.',
)
spec.input_namespace(
'metadata.options.stash',
required=False,
populate_defaults=False,
validator=validate_stash_options,
help='Optional directives to stash files after the calculation job has completed.',
)
spec.input(
'metadata.options.stash.target_base',
valid_type=str,
required=False,
help='The base location to where the files should be stashd. For example, for the `copy` stash mode, this '
'should be an absolute filepath on the remote computer.',
)
spec.input(
'metadata.options.stash.source_list',
valid_type=(tuple, list),
required=False,
help='Sequence of relative filepaths representing files in the remote directory that should be stashed.',
)
spec.input(
'metadata.options.stash.stash_mode',
valid_type=str,
required=False,
help='Mode with which to perform the stashing, should be value of `aiida.common.datastructures.StashMode`.',
)
spec.output(
'remote_folder',
valid_type=orm.RemoteData,
help='Input files necessary to run the process will be stored in this folder node.',
)
spec.output(
'remote_stash',
valid_type=orm.RemoteStashData,
required=False,
help='Contents of the `stash.source_list` option are stored in this remote folder after job completion.',
)
spec.output(
cls.link_label_retrieved,
valid_type=orm.FolderData,
pass_to_parser=True,
help='Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr '
'of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.',
)
spec.exit_code(
100,
'ERROR_NO_RETRIEVED_FOLDER',
invalidates_cache=True,
message='The process did not have the required `retrieved` output.',
)
spec.exit_code(
110, 'ERROR_SCHEDULER_OUT_OF_MEMORY', invalidates_cache=True, message='The job ran out of memory.'
)
spec.exit_code(
120, 'ERROR_SCHEDULER_OUT_OF_WALLTIME', invalidates_cache=True, message='The job ran out of walltime.'
)
spec.exit_code(
131, 'ERROR_SCHEDULER_INVALID_ACCOUNT', invalidates_cache=True, message='The specified account is invalid.'
)
spec.exit_code(
140, 'ERROR_SCHEDULER_NODE_FAILURE', invalidates_cache=True, message='The node running the job failed.'
)
spec.exit_code(150, 'STOPPED_BY_MONITOR', invalidates_cache=True, message='{message}')
@classproperty
def spec_options(cls): # noqa: N805
"""Return the metadata options port namespace of the process specification of this process.
:return: options dictionary
:rtype: dict
"""
return cls.spec_metadata['options']
[docs]
@classmethod
def get_importer(cls, entry_point_name: str | None = None) -> CalcJobImporter:
"""Load the `CalcJobImporter` associated with this `CalcJob` if it exists.
By default an importer with the same entry point as the ``CalcJob`` will be loaded, however, this can be
overridden using the ``entry_point_name`` argument.
:param entry_point_name: optional entry point name of a ``CalcJobImporter`` to override the default.
:return: the loaded ``CalcJobImporter``.
:raises: if no importer class could be loaded.
"""
from aiida.plugins import CalcJobImporterFactory
from aiida.plugins.entry_point import get_entry_point_from_class
if entry_point_name is None:
_, entry_point = get_entry_point_from_class(cls.__module__, cls.__name__)
if entry_point is not None:
entry_point_name = entry_point.name
assert entry_point_name is not None
return CalcJobImporterFactory(entry_point_name)()
@property
def options(self) -> AttributeDict:
"""Return the options of the metadata that were specified when this process instance was launched.
:return: options dictionary
"""
try:
return self.metadata.options
except AttributeError:
return AttributeDict()
[docs]
@classmethod
def get_state_classes(cls) -> Dict[Hashable, Type[plumpy.process_states.State]]:
"""A mapping of the State constants to the corresponding state class.
Overrides the waiting state with the Calcjob specific version.
"""
# Overwrite the waiting state
states_map = super().get_state_classes()
states_map[ProcessState.WAITING] = Waiting
return states_map
@property
def node(self) -> orm.CalcJobNode:
return super().node # type: ignore[return-value]
[docs]
@override
def on_terminated(self) -> None:
"""Cleanup the node by deleting the calulation job state.
.. note:: This has to be done before calling the super because that will seal the node after we cannot change it
"""
self.node.delete_state()
super().on_terminated()
[docs]
@override
def run(self) -> Union[plumpy.process_states.Stop, int, plumpy.process_states.Wait]:
"""Run the calculation job.
This means invoking the `presubmit` and storing the temporary folder in the node's repository. Then we move the
process in the `Wait` state, waiting for the `UPLOAD` transport task to be started.
:returns: the `Stop` command if a dry run, int if the process has an exit status,
`Wait` command if the calcjob is to be uploaded
"""
if self.inputs.metadata.dry_run:
self._perform_dry_run()
return plumpy.process_states.Stop(None, True)
if 'remote_folder' in self.inputs:
exit_code = self._perform_import()
return exit_code
# The following conditional is required for the caching to properly work. Even if the source node has a process
# state of `Finished` the cached process will still enter the running state. The process state will have then
# been overridden by the engine to `Running` so we cannot check that, but if the `exit_status` is anything other
# than `None`, it should mean this node was taken from the cache, so the process should not be rerun.
if self.node.exit_status is not None:
# Normally the outputs will be attached to the process by a ``Parser``, if defined in the inputs. But in
# this case, the parser will not be called. The outputs will already have been added to the process node
# though, so all that needs to be done here is just also assign them to the process instance. This such that
# when the process returns its results, it returns the actual outputs and not an empty dictionary.
self._outputs = self.node.base.links.get_outgoing(link_type=LinkType.CREATE).nested()
return self.node.exit_status
# Launch the upload operation
return plumpy.process_states.Wait(msg='Waiting to upload', data=UPLOAD_COMMAND)
[docs]
def prepare_for_submission(self, folder: Folder) -> CalcInfo:
"""Prepare the calculation for submission.
Convert the input nodes into the corresponding input files in the format that the code will expect. In addition,
define and return a `CalcInfo` instance, which is a simple data structure that contains information for the
engine, for example, on what files to copy to the remote machine, what files to retrieve once it has completed,
specific scheduler settings and more.
:param folder: a temporary folder on the local file system.
:returns: the `CalcInfo` instance
"""
raise NotImplementedError()
[docs]
def _setup_version_info(self) -> dict[str, Any]:
"""Store relevant plugin version information."""
from aiida.plugins.entry_point import format_entry_point_string
from aiida.plugins.factories import ParserFactory
version_info = super()._setup_version_info()
for key, monitor in self.inputs.get('monitors', {}).items():
entry_point = monitor.base.attributes.get('entry_point')
entry_point_string = format_entry_point_string('aiida.calculations.monitors', entry_point)
monitor_version_info = self.runner.plugin_version_provider.get_version_info(entry_point_string)
version_info['version'].setdefault('monitors', {})[key] = monitor_version_info['version']['plugin']
cache_version_info = {}
if self.CACHE_VERSION is not None:
cache_version_info['calc_job'] = self.CACHE_VERSION
parser_entry_point = self.inputs.metadata.options.get('parser_name')
if parser_entry_point is not None:
try:
parser = ParserFactory(self.inputs.metadata.options.parser_name)
except exceptions.EntryPointError:
self.logger.warning(f'Could not load the `parser_name` entry point `{parser_entry_point}')
else:
if parser.CACHE_VERSION is not None:
cache_version_info['parser'] = parser.CACHE_VERSION
if cache_version_info:
self.node.base.attributes.set(self.KEY_CACHE_VERSION, cache_version_info)
return version_info
[docs]
def parse(
self, retrieved_temporary_folder: Optional[str] = None, existing_exit_code: ExitCode | None = None
) -> ExitCode:
"""Parse a retrieved job calculation.
This is called once it's finished waiting for the calculation to be finished and the data has been retrieved.
:param retrieved_temporary_folder: The path to the temporary folder
"""
try:
retrieved = self.node.outputs.retrieved
except exceptions.NotExistent:
return self.exit_codes.ERROR_NO_RETRIEVED_FOLDER
# Call the scheduler output parser
exit_code_scheduler = self.parse_scheduler_output(retrieved)
if exit_code_scheduler is not None and exit_code_scheduler.status > 0:
# If an exit code is returned by the scheduler output parser, we log it and set it on the node. This will
# allow the actual `Parser` implementation, if defined in the inputs, to inspect it and decide to keep it,
# or override it with a more specific exit code, if applicable.
msg = f'scheduler parser returned exit code<{exit_code_scheduler.status}>: {exit_code_scheduler.message}'
self.logger.warning(msg)
self.node.set_exit_status(exit_code_scheduler.status)
self.node.set_exit_message(exit_code_scheduler.message)
# Call the retrieved output parser
try:
exit_code_retrieved = self.parse_retrieved_output(retrieved_temporary_folder)
finally:
if retrieved_temporary_folder is not None:
shutil.rmtree(retrieved_temporary_folder, ignore_errors=True)
if exit_code_retrieved is not None and exit_code_retrieved.status > 0:
msg = f'output parser returned exit code<{exit_code_retrieved.status}>: {exit_code_retrieved.message}'
self.logger.warning(msg)
# The final exit code is that of the scheduler, unless the output parser returned one
exit_code: Optional[ExitCode]
if exit_code_retrieved is not None:
exit_code = exit_code_retrieved
else:
exit_code = exit_code_scheduler
if existing_exit_code is not None:
return existing_exit_code
return exit_code or ExitCode(0)
[docs]
@staticmethod
def terminate(exit_code: ExitCode) -> ExitCode:
"""Terminate the process immediately and return the given exit code.
This method is called by :meth:`aiida.engine.processes.calcjobs.tasks.Waiting.execute` if a monitor triggered
the job to be terminated and specified the parsing to be skipped. It will construct the running state and tell
this method to be run, which returns the given exit code which will cause the process to be terminated.
:param exit_code: The exit code to return.
:returns: The provided exit code.
"""
return exit_code
[docs]
def parse_scheduler_output(self, retrieved: orm.Node) -> Optional[ExitCode]:
"""Parse the output of the scheduler if that functionality has been implemented for the plugin."""
computer = self.node.computer
if computer is None:
self.logger.info(
'no computer is defined for this calculation job which suggest that it is an imported job and so '
'scheduler output probably is not available or not in a format that can be reliably parsed, skipping..'
)
return None
scheduler = computer.get_scheduler()
filename_stderr = self.node.get_option('scheduler_stderr')
filename_stdout = self.node.get_option('scheduler_stdout')
detailed_job_info = self.node.get_detailed_job_info()
if detailed_job_info is None:
self.logger.info('could not parse scheduler output: the `detailed_job_info` attribute is missing')
elif detailed_job_info.get('retval', 0) != 0:
self.logger.info('could not parse scheduler output: return value of `detailed_job_info` is non-zero')
detailed_job_info = None
if filename_stderr is None:
self.logger.warning('could not determine `stderr` filename because `scheduler_stderr` option was not set.')
else:
try:
scheduler_stderr = retrieved.base.repository.get_object_content(filename_stderr, mode='r')
except FileNotFoundError:
scheduler_stderr = None
self.logger.warning(f'could not parse scheduler output: the `{filename_stderr}` file is missing')
if filename_stdout is None:
self.logger.warning('could not determine `stdout` filename because `scheduler_stdout` option was not set.')
else:
try:
scheduler_stdout = retrieved.base.repository.get_object_content(filename_stdout, mode='r')
except FileNotFoundError:
scheduler_stdout = None
self.logger.warning(f'could not parse scheduler output: the `{filename_stdout}` file is missing')
try:
exit_code = scheduler.parse_output(
detailed_job_info,
scheduler_stdout or '',
scheduler_stderr or '',
)
except exceptions.FeatureNotAvailable:
self.logger.info(f'`{scheduler.__class__.__name__}` does not implement scheduler output parsing')
return None
except Exception as exception:
self.logger.error(f'the `parse_output` method of the scheduler excepted: {exception}')
return None
if exit_code is not None and not isinstance(exit_code, ExitCode):
args = (scheduler.__class__.__name__, type(exit_code)) # type: ignore[unreachable]
raise ValueError('`{}.parse_output` returned neither an `ExitCode` nor None, but: {}'.format(*args))
return exit_code
[docs]
def parse_retrieved_output(self, retrieved_temporary_folder: Optional[str] = None) -> Optional[ExitCode]:
"""Parse the retrieved data by calling the parser plugin if it was defined in the inputs."""
parser_class = self.node.get_parser_class()
if parser_class is None:
return None
parser = parser_class(self.node)
parse_kwargs = parser.get_outputs_for_parsing()
if retrieved_temporary_folder:
parse_kwargs['retrieved_temporary_folder'] = retrieved_temporary_folder
exit_code = parser.parse(**parse_kwargs)
for link_label, node in parser.outputs.items():
try:
self.out(link_label, node)
except ValueError as exception:
self.logger.error(f'invalid value {node} specified with label {link_label}: {exception}')
exit_code = self.exit_codes.ERROR_INVALID_OUTPUT
break
if exit_code is not None and not isinstance(exit_code, ExitCode):
args = (parser_class.__name__, type(exit_code)) # type: ignore[unreachable]
raise ValueError('`{}.parse` returned neither an `ExitCode` nor None, but: {}'.format(*args))
return exit_code
[docs]
def presubmit(self, folder: Folder) -> CalcInfo:
"""Prepares the calculation folder with all inputs, ready to be copied to the cluster.
:param folder: a SandboxFolder that can be used to write calculation input files and the scheduling script.
:return calcinfo: the CalcInfo object containing the information needed by the daemon to handle operations.
"""
from aiida.common.datastructures import CodeInfo, CodeRunMode
from aiida.common.exceptions import InputValidationError, InvalidOperation, PluginInternalError, ValidationError
from aiida.common.utils import validate_list_of_string_tuples
from aiida.orm import AbstractCode, Computer, load_code
from aiida.schedulers.datastructures import JobTemplate, JobTemplateCodeInfo
inputs = self.node.base.links.get_incoming(link_type=LinkType.INPUT_CALC)
if not self.inputs.metadata.dry_run and not self.node.is_stored:
raise InvalidOperation('calculation node is not stored.')
computer = self.node.computer
assert computer is not None
codes = [_ for _ in inputs.all_nodes() if isinstance(_, AbstractCode)]
for code in codes:
if not code.can_run_on_computer(computer):
raise InputValidationError(
'The selected code {} for calculation {} cannot run on computer {}'.format(
code.pk, self.node.pk, computer.label
)
)
code.validate_working_directory(folder)
calc_info = self.prepare_for_submission(folder)
calc_info.uuid = str(self.node.uuid)
# I create the job template to pass to the scheduler
job_tmpl = JobTemplate()
job_tmpl.submit_as_hold = False
job_tmpl.rerunnable = self.options.get('rerunnable', False)
# 'email', 'email_on_started', 'email_on_terminated',
job_tmpl.job_name = f'aiida-{self.node.pk}'
job_tmpl.sched_output_path = self.options.scheduler_stdout
if computer is not None:
job_tmpl.shebang = computer.get_shebang()
if self.options.scheduler_stderr == self.options.scheduler_stdout:
job_tmpl.sched_join_files = True
else:
job_tmpl.sched_error_path = self.options.scheduler_stderr
job_tmpl.sched_join_files = False
# Set retrieve path, add also scheduler STDOUT and STDERR
retrieve_list = calc_info.retrieve_list or []
if job_tmpl.sched_output_path is not None and job_tmpl.sched_output_path not in retrieve_list:
retrieve_list.append(job_tmpl.sched_output_path)
if not job_tmpl.sched_join_files:
if job_tmpl.sched_error_path is not None and job_tmpl.sched_error_path not in retrieve_list:
retrieve_list.append(job_tmpl.sched_error_path)
retrieve_list.extend(self.node.get_option('additional_retrieve_list') or [])
self.node.set_retrieve_list(retrieve_list)
# Handle the retrieve_temporary_list
retrieve_temporary_list = calc_info.retrieve_temporary_list or []
self.node.set_retrieve_temporary_list(retrieve_temporary_list)
# If the inputs contain a ``remote_folder`` input node, we are in an import scenario and can skip the rest
if 'remote_folder' in inputs.all_link_labels():
return calc_info
# The remaining code is only necessary for actual runs, for example, creating the submission script
scheduler = computer.get_scheduler()
# the if is done so that if the method returns None, this is
# not added. This has two advantages:
# - it does not add too many \n\n if most of the prepend_text are empty
# - most importantly, skips the cases in which one of the methods
# would return None, in which case the join method would raise
# an exception
prepend_texts = (
[computer.get_prepend_text()]
+ [code.prepend_text for code in codes]
+ [calc_info.prepend_text, self.node.get_option('prepend_text')]
)
job_tmpl.prepend_text = '\n\n'.join(prepend_text for prepend_text in prepend_texts if prepend_text)
append_texts = (
[self.node.get_option('append_text'), calc_info.append_text]
+ [code.append_text for code in codes]
+ [computer.get_append_text()]
)
job_tmpl.append_text = '\n\n'.join(append_text for append_text in append_texts if append_text)
# Set resources, also with get_default_mpiprocs_per_machine
resources = self.node.get_option('resources')
scheduler.preprocess_resources(resources or {}, computer.get_default_mpiprocs_per_machine())
job_tmpl.job_resource = scheduler.create_job_resource(**resources) # type: ignore[arg-type]
subst_dict = {'tot_num_mpiprocs': job_tmpl.job_resource.get_tot_num_mpiprocs()}
for key, value in job_tmpl.job_resource.items():
subst_dict[key] = value
mpi_args = [arg.format(**subst_dict) for arg in computer.get_mpirun_command()]
extra_mpirun_params = self.node.get_option('mpirun_extra_params') # same for all codes in the same calc
# set the codes_info
if not isinstance(calc_info.codes_info, (list, tuple)):
raise PluginInternalError('codes_info passed to CalcInfo must be a list of CalcInfo objects')
tmpl_codes_info = []
for code_info in calc_info.codes_info:
if not isinstance(code_info, CodeInfo):
raise PluginInternalError('Invalid codes_info, must be a list of CodeInfo objects')
if code_info.code_uuid is None:
raise PluginInternalError('CalcInfo should have the information of the code to be launched')
code = load_code(code_info.code_uuid)
# Here are the three values that will determine whether the code is to be run with MPI _if_ they are not
# ``None``. If any of them are explicitly defined but are not equivalent, an exception is raised. We use the
# ``self._raw_inputs`` to determine the actual value passed for ``metadata.options.withmpi`` and
# distinghuish it from the default.
raw_inputs = self._raw_inputs or {} # type: ignore[var-annotated]
with_mpi_option = raw_inputs.get('metadata', {}).get('options', {}).get('withmpi', None)
with_mpi_plugin = code_info.withmpi
with_mpi_code = code.with_mpi
with_mpi_values = [with_mpi_option, with_mpi_plugin, with_mpi_code]
with_mpi_values_defined = [value for value in with_mpi_values if value is not None]
with_mpi_values_set = set(with_mpi_values_defined)
# If more than one value is defined, they have to be identical, or we raise that a conflict is encountered
if len(with_mpi_values_set) > 1:
error = f'Inconsistent requirements as to whether code `{code}` should be run with or without MPI.'
if with_mpi_option is not None:
error += f'\nThe `metadata.options.withmpi` input was set to `{with_mpi_option}`.'
if with_mpi_plugin is not None:
error += f'\nThe plugin require `{with_mpi_plugin}`.'
if with_mpi_code is not None:
error += f'\nThe code `{code}` required `{with_mpi_code}`.'
raise RuntimeError(error)
# At this point we know that the three explicit values agree if they are defined, so we simply set the value
if with_mpi_values_set:
with_mpi = with_mpi_values_set.pop()
else:
# Fall back to the default, which is the default of the option in the process input specification with
# ``False`` as final fallback if the default is not even specified
try:
with_mpi = self.spec().inputs['metadata']['options']['withmpi'].default # type: ignore[index]
except RuntimeError:
# ``plumpy.InputPort.default`` raises a ``RuntimeError`` if no default has been set. This is bad
# design and should be changed, but we have to deal with it like this for now.
with_mpi = False
if with_mpi:
prepend_cmdline_params = code.get_prepend_cmdline_params(mpi_args, extra_mpirun_params)
else:
prepend_cmdline_params = code.get_prepend_cmdline_params()
cmdline_params = code.get_executable_cmdline_params(code_info.cmdline_params)
tmpl_code_info = JobTemplateCodeInfo()
tmpl_code_info.prepend_cmdline_params = prepend_cmdline_params
tmpl_code_info.cmdline_params = cmdline_params
tmpl_code_info.use_double_quotes = [computer.get_use_double_quotes(), code.use_double_quotes]
tmpl_code_info.wrap_cmdline_params = code.wrap_cmdline_params
tmpl_code_info.stdin_name = code_info.stdin_name
tmpl_code_info.stdout_name = code_info.stdout_name
tmpl_code_info.stderr_name = code_info.stderr_name
tmpl_code_info.join_files = code_info.join_files or False
tmpl_codes_info.append(tmpl_code_info)
job_tmpl.codes_info = tmpl_codes_info
# set the codes execution mode, default set to `SERIAL`
codes_run_mode = CodeRunMode.SERIAL
if calc_info.codes_run_mode:
codes_run_mode = calc_info.codes_run_mode
job_tmpl.codes_run_mode = codes_run_mode
if calc_info.file_copy_operation_order is not None:
if not isinstance(calc_info.file_copy_operation_order, list) or any( # type: ignore[redundant-expr]
not isinstance(e, FileCopyOperation) for e in calc_info.file_copy_operation_order
):
raise PluginInternalError(
'calc_info.file_copy_operation_order is not a list of `FileCopyOperation` enums.'
)
else:
# Set the default
calc_info.file_copy_operation_order = [
FileCopyOperation.SANDBOX,
FileCopyOperation.LOCAL,
FileCopyOperation.REMOTE,
]
########################################################################
custom_sched_commands = self.node.get_option('custom_scheduler_commands')
if custom_sched_commands:
job_tmpl.custom_scheduler_commands = custom_sched_commands
job_tmpl.import_sys_environment = self.node.get_option('import_sys_environment')
job_tmpl.job_environment = self.node.get_option('environment_variables')
job_tmpl.environment_variables_double_quotes = self.node.get_option('environment_variables_double_quotes')
queue_name = self.node.get_option('queue_name')
account = self.node.get_option('account')
qos = self.node.get_option('qos')
if queue_name is not None:
job_tmpl.queue_name = queue_name
if account is not None:
job_tmpl.account = account
if qos is not None:
job_tmpl.qos = qos
priority = self.node.get_option('priority')
if priority is not None:
job_tmpl.priority = priority
job_tmpl.max_memory_kb = self.node.get_option('max_memory_kb') or computer.get_default_memory_per_machine()
max_wallclock_seconds = self.node.get_option('max_wallclock_seconds')
if max_wallclock_seconds is not None:
job_tmpl.max_wallclock_seconds = max_wallclock_seconds
submit_script_filename = self.node.get_option('submit_script_filename')
script_content = scheduler.get_submit_script(job_tmpl)
folder.create_file_from_filelike(io.StringIO(script_content), submit_script_filename, 'w', encoding='utf8')
def encoder(obj):
if dataclasses.is_dataclass(obj):
return dataclasses.asdict(obj)
raise TypeError(f' {obj!r} is not JSON serializable')
subfolder = folder.get_subfolder('.aiida', create=True)
subfolder.create_file_from_filelike(
io.StringIO(json.dumps(job_tmpl, default=encoder)), 'job_tmpl.json', 'w', encoding='utf8'
)
subfolder.create_file_from_filelike(io.StringIO(json.dumps(calc_info)), 'calcinfo.json', 'w', encoding='utf8')
if calc_info.local_copy_list is None:
calc_info.local_copy_list = []
if calc_info.remote_copy_list is None:
calc_info.remote_copy_list = []
# Some validation
this_pk = self.node.pk if self.node.pk is not None else '[UNSTORED]'
local_copy_list = calc_info.local_copy_list
try:
validate_list_of_string_tuples(local_copy_list, tuple_length=3)
except ValidationError as exception:
raise PluginInternalError(
f'[presubmission of calc {this_pk}] local_copy_list format problem: {exception}'
) from exception
remote_copy_list = calc_info.remote_copy_list
try:
validate_list_of_string_tuples(remote_copy_list, tuple_length=3)
except ValidationError as exception:
raise PluginInternalError(
f'[presubmission of calc {this_pk}] remote_copy_list format problem: {exception}'
) from exception
for remote_computer_uuid, _, dest_rel_path in remote_copy_list:
try:
Computer.collection.get(uuid=remote_computer_uuid)
except exceptions.NotExistent as exception:
raise PluginInternalError(
'[presubmission of calc {}] '
'The remote copy requires a computer with UUID={}'
'but no such computer was found in the '
'database'.format(this_pk, remote_computer_uuid)
) from exception
if os.path.isabs(dest_rel_path):
raise PluginInternalError(
'[presubmission of calc {}] ' 'The destination path of the remote copy ' 'is absolute! ({})'.format(
this_pk, dest_rel_path
)
)
return calc_info
