Source code for aiida.cmdline.commands.cmd_run

# -*- coding: utf-8 -*-
###########################################################################
# 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               #
###########################################################################
"""`verdi run` command."""
import contextlib
import pathlib
import sys

import click

from aiida.cmdline.commands.cmd_verdi import verdi
from aiida.cmdline.params.options.multivalue import MultipleValueOption
from aiida.cmdline.utils import decorators


[docs]@contextlib.contextmanager def update_environment(argv): """Context manager that temporarily replaces `sys.argv` with `argv` and adds current working dir to the path.""" try: # Store a copy of the current path and argv as a backup variable so it can be restored later _path = sys.path[:] _argv = sys.argv[:] # Add the current working directory to the path, such that local modules can be imported sys.path.append(str(pathlib.Path.cwd().resolve())) sys.argv = argv[:] yield finally: # Restore old parameters when exiting from the context manager sys.argv = _argv sys.path = _path
[docs]def validate_entry_point_strings(_, __, value): """Validate that `value` is a valid entrypoint string.""" from aiida.orm import autogroup try: autogroup.AutogroupManager.validate(value) except (TypeError, ValueError) as exc: raise click.BadParameter(f'{str(exc)}: `{value}`') return value
@verdi.command('run', context_settings=dict(ignore_unknown_options=True,)) @click.argument('filepath', type=click.Path(exists=True, readable=True, dir_okay=False, path_type=pathlib.Path)) @click.argument('varargs', nargs=-1, type=click.UNPROCESSED) @click.option('--auto-group', is_flag=True, help='Enables the autogrouping') @click.option( '-l', '--auto-group-label-prefix', type=click.STRING, required=False, help='Specify the prefix of the label of the auto group (numbers might be automatically ' 'appended to generate unique names per run).' ) @click.option( '-e', '--exclude', type=str, cls=MultipleValueOption, default=None, help='Exclude these classes from auto grouping (use full entrypoint strings).', callback=validate_entry_point_strings ) @click.option( '-i', '--include', type=str, cls=MultipleValueOption, default=None, help='Include these classes from auto grouping (use full entrypoint strings or "all").', callback=validate_entry_point_strings ) @decorators.with_dbenv() def run(filepath, varargs, auto_group, auto_group_label_prefix, exclude, include): """Execute scripts with preloaded AiiDA environment.""" from aiida.cmdline.utils.shell import DEFAULT_MODULES_LIST from aiida.manage import get_manager filepath.resolve() # Prepare the environment for the script to be run globals_dict = { '__builtins__': globals()['__builtins__'], '__name__': '__main__', '__file__': filepath.name, '__doc__': None, '__package__': None } # Dynamically load modules (the same of verdi shell) - but in globals_dict, not in the current environment for app_mod, model_name, alias in DEFAULT_MODULES_LIST: globals_dict[f'{alias}'] = getattr(__import__(app_mod, {}, {}, model_name), model_name) if auto_group: storage_backend = get_manager().get_profile_storage() storage_backend.autogroup.enable() # Set the ``group_label_prefix`` if defined, otherwise a default prefix will be used storage_backend.autogroup.set_group_label_prefix(auto_group_label_prefix) storage_backend.autogroup.set_exclude(exclude) storage_backend.autogroup.set_include(include) try: with filepath.open('r', encoding='utf-8') as handle: with update_environment(argv=[str(filepath)] + list(varargs)): # Compile the script for execution and pass it to exec with the globals_dict exec(compile(handle.read(), str(filepath), 'exec', dont_inherit=True), globals_dict) # pylint: disable=exec-used except SystemExit: # pylint: disable=try-except-raise # Script called ``sys.exit()``, re-raise the exception to have the error code properly returned at the end raise finally: storage_backend = get_manager().get_profile_storage() storage_backend.autogroup.disable()