Source code for aiida.cmdline.commands.cmd_code

# -*- 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 code` command."""
from functools import partial

import click
import tabulate

from aiida.cmdline.commands.cmd_verdi import verdi
from aiida.cmdline.groups.dynamic import DynamicEntryPointCommandGroup
from aiida.cmdline.params import arguments, options
from aiida.cmdline.params.options.commands import code as options_code
from aiida.cmdline.utils import echo
from aiida.cmdline.utils.decorators import deprecated_command, with_dbenv
from aiida.common import exceptions


@verdi.group('code')
def verdi_code():
    """Setup and manage codes."""


[docs]def create_code(cls, non_interactive, **kwargs): # pylint: disable=unused-argument """Create a new `Code` instance.""" try: instance = cls(**kwargs) except (TypeError, ValueError) as exception: echo.echo_critical(f'Failed to create instance `{cls}`: {exception}') try: instance.store() except exceptions.ValidationError as exception: echo.echo_critical(f'Failed to store instance of `{cls}`: {exception}') echo.echo_success(f'Created {cls.__name__}<{instance.pk}>')
@verdi_code.group( 'create', cls=DynamicEntryPointCommandGroup, command=create_code, entry_point_group='aiida.data', entry_point_name_filter=r'core\.code\..*' ) def code_create(): """Create a new code."""
[docs]def get_default(key, ctx): """ Get the default argument using a user instance property :param value: The name of the property to use :param ctx: The click context (which will be used to get the user) :return: The default value, or None """ try: value = getattr(ctx.code_builder, key) if value == '': value = None except KeyError: value = None return value
[docs]def get_computer_name(ctx): return getattr(ctx.code_builder, 'computer').label
[docs]def get_on_computer(ctx): return not getattr(ctx.code_builder, 'is_local')()
# pylint: disable=unused-argument
[docs]def set_code_builder(ctx, param, value): """Set the code spec for defaults of following options.""" from aiida.orm.utils.builders.code import CodeBuilder ctx.code_builder = CodeBuilder.from_code(value) return value
# Defining the ``COMPUTER`` option first guarantees that the user is prompted for the computer first. This is necessary # because the ``LABEL`` option has a callback that relies on the computer being already set. Execution order is # guaranteed only for the interactive case, however. For the non-interactive case, the callback is called explicitly # once more in the command body to cover the case when the label is specified before the computer. @verdi_code.command('setup') @options_code.ON_COMPUTER() @options_code.COMPUTER() @options_code.LABEL() @options_code.DESCRIPTION() @options_code.INPUT_PLUGIN() @options_code.REMOTE_ABS_PATH() @options_code.FOLDER() @options_code.REL_PATH() @options_code.USE_DOUBLE_QUOTES() @options_code.PREPEND_TEXT() @options_code.APPEND_TEXT() @options.NON_INTERACTIVE() @options.CONFIG_FILE() @click.pass_context @with_dbenv() @deprecated_command('This command will be removed soon, use `verdi code create` instead.') def setup_code(ctx, non_interactive, **kwargs): """Setup a new code.""" from aiida.orm.utils.builders.code import CodeBuilder options_code.validate_label_uniqueness(ctx, None, kwargs['label']) if kwargs.pop('on_computer'): kwargs['code_type'] = CodeBuilder.CodeType.ON_COMPUTER else: kwargs['code_type'] = CodeBuilder.CodeType.STORE_AND_UPLOAD # Convert entry point to its name if kwargs['input_plugin']: kwargs['input_plugin'] = kwargs['input_plugin'].name code_builder = CodeBuilder(**kwargs) try: code = code_builder.new() except ValueError as exception: echo.echo_critical(f'invalid inputs: {exception}') try: code.store() except Exception as exception: # pylint: disable=broad-except echo.echo_critical(f'Unable to store the Code: {exception}') echo.echo_success(f'Code<{code.pk}> {code.full_label} created') @verdi_code.command('test') @arguments.CODE(callback=set_code_builder) @with_dbenv() def code_test(code): """Run tests for the given code to check whether it is usable. For remote codes the following checks are performed: * Whether the remote executable exists. """ from aiida.orm import InstalledCode if isinstance(code, InstalledCode): try: code.validate_filepath_executable() except exceptions.ValidationError as exception: echo.echo_critical(f'validation failed: {exception}') echo.echo_success('all tests succeeded.') # Defining the ``COMPUTER`` option first guarantees that the user is prompted for the computer first. This is necessary # because the ``LABEL`` option has a callback that relies on the computer being already set. Execution order is # guaranteed only for the interactive case, however. For the non-interactive case, the callback is called explicitly # once more in the command body to cover the case when the label is specified before the computer. @verdi_code.command('duplicate') @arguments.CODE(callback=set_code_builder) @options_code.ON_COMPUTER(contextual_default=get_on_computer) @options_code.COMPUTER(contextual_default=get_computer_name) @options_code.LABEL(contextual_default=partial(get_default, 'label')) @options_code.DESCRIPTION(contextual_default=partial(get_default, 'description')) @options_code.INPUT_PLUGIN(contextual_default=partial(get_default, 'input_plugin')) @options_code.REMOTE_ABS_PATH(contextual_default=partial(get_default, 'remote_abs_path')) @options_code.FOLDER(contextual_default=partial(get_default, 'code_folder')) @options_code.REL_PATH(contextual_default=partial(get_default, 'code_rel_path')) @options_code.PREPEND_TEXT(contextual_default=partial(get_default, 'prepend_text')) @options_code.APPEND_TEXT(contextual_default=partial(get_default, 'append_text')) @options.NON_INTERACTIVE() @click.option('--hide-original', is_flag=True, default=False, help='Hide the code being copied.') @click.pass_context @with_dbenv() def code_duplicate(ctx, code, non_interactive, **kwargs): """Duplicate a code allowing to change some parameters.""" from aiida.common.exceptions import ValidationError from aiida.orm.utils.builders.code import CodeBuilder options_code.validate_label_uniqueness(ctx, None, kwargs['label']) if kwargs.pop('on_computer'): kwargs['code_type'] = CodeBuilder.CodeType.ON_COMPUTER else: kwargs['code_type'] = CodeBuilder.CodeType.STORE_AND_UPLOAD if kwargs.pop('hide_original'): code.is_hidden = True # Convert entry point to its name if kwargs['input_plugin']: kwargs['input_plugin'] = kwargs['input_plugin'].name code_builder = ctx.code_builder for key, value in kwargs.items(): setattr(code_builder, key, value) new_code = code_builder.new() try: new_code.store() new_code.is_hidden = False except ValidationError as exception: echo.echo_critical(f'Unable to store the Code: {exception}') echo.echo_success(f'Code<{new_code.pk}> {new_code.full_label} created') @verdi_code.command() @arguments.CODE() @with_dbenv() def show(code): """Display detailed information for a code.""" from aiida.cmdline import is_verbose table = [] table.append(['PK', code.pk]) table.append(['UUID', code.uuid]) table.append(['Label', code.label]) table.append(['Description', code.description]) table.append(['Default plugin', code.default_calc_job_plugin]) table.append(['Prepend text', code.prepend_text]) table.append(['Append text', code.append_text]) if is_verbose(): table.append(['Calculations', len(code.base.links.get_outgoing().all())]) echo.echo(tabulate.tabulate(table)) @verdi_code.command() @arguments.CODES() @options.DRY_RUN() @options.FORCE() @with_dbenv() def delete(codes, dry_run, force): """Delete a code. Note that codes are part of the data provenance, and deleting a code will delete all calculations using it. """ from aiida.tools import delete_nodes node_pks_to_delete = [code.pk for code in codes] def _dry_run_callback(pks): if not pks or force: return False echo.echo_warning(f'YOU ARE ABOUT TO DELETE {len(pks)} NODES! THIS CANNOT BE UNDONE!') return not click.confirm('Shall I continue?', abort=True) was_deleted = delete_nodes(node_pks_to_delete, dry_run=dry_run or _dry_run_callback) if was_deleted: echo.echo_success('Finished deletion.') @verdi_code.command() @arguments.CODES() @with_dbenv() def hide(codes): """Hide one or more codes from `verdi code list`.""" for code in codes: code.is_hidden = True echo.echo_success(f'Code<{code.pk}> {code.full_label} hidden') @verdi_code.command() @arguments.CODES() @with_dbenv() def reveal(codes): """Reveal one or more hidden codes in `verdi code list`.""" for code in codes: code.is_hidden = False echo.echo_success(f'Code<{code.pk}> {code.full_label} revealed') @verdi_code.command() @arguments.CODE() @arguments.LABEL() @with_dbenv() def relabel(code, label): """Relabel a code.""" old_label = code.full_label try: code.label = label except (TypeError, ValueError) as exception: echo.echo_critical(f'invalid code label: {exception}') else: echo.echo_success(f'Code<{code.pk}> relabeled from {old_label} to {code.full_label}') @verdi_code.command('list') @options.COMPUTER(help='Filter codes by computer.') @options.INPUT_PLUGIN(help='Filter codes by calculation input plugin.') @options.ALL(help='Include hidden codes.') @options.ALL_USERS(help='Include codes from all users.') @click.option('-o', '--show-owner', 'show_owner', is_flag=True, default=False, help='Show owners of codes.') @with_dbenv() def code_list(computer, input_plugin, all_entries, all_users, show_owner): """List the available codes.""" from aiida import orm from aiida.orm import Code # pylint: disable=redefined-outer-name qb_user_filters = {} if not all_users: user = orm.User.collection.get_default() qb_user_filters['email'] = user.email qb_computer_filters = {} if computer is not None: qb_computer_filters['label'] = computer.label qb_code_filters = {} if input_plugin is not None: qb_code_filters['attributes.input_plugin'] = input_plugin.name # If not all_entries, hide codes with HIDDEN_KEY extra set to True if not all_entries: qb_code_filters['or'] = [{ 'extras': { '!has_key': Code.HIDDEN_KEY } }, { f'extras.{Code.HIDDEN_KEY}': { '==': False } }] echo.echo('# List of configured codes:') echo.echo("# (use 'verdi code show CODEID' to see the details)") showed_results = False # pylint: disable=invalid-name if computer is not None: qb = orm.QueryBuilder() qb.append(Code, tag='code', filters=qb_code_filters, project=['id', 'label']) # We have a user assigned to the code so we can ask for the # presence of a user even if there is no user filter qb.append(orm.User, with_node='code', project=['email'], filters=qb_user_filters) # We also add the filter on computer. This will automatically # return codes that have a computer (and of course satisfy the # other filters). The codes that have a computer attached are the # remote codes. qb.append(orm.Computer, with_node='code', project=['label'], filters=qb_computer_filters) qb.order_by({Code: {'id': 'asc'}}) showed_results = qb.count() > 0 print_list_res(qb, show_owner) # If there is no filter on computers else: # Print all codes that have a computer assigned to them # (these are the remote codes) qb = orm.QueryBuilder() qb.append(Code, tag='code', filters=qb_code_filters, project=['id', 'label']) # We have a user assigned to the code so we can ask for the # presence of a user even if there is no user filter qb.append(orm.User, with_node='code', project=['email'], filters=qb_user_filters) qb.append(orm.Computer, with_node='code', project=['label']) qb.order_by({Code: {'id': 'asc'}}) print_list_res(qb, show_owner) showed_results = showed_results or qb.count() > 0 # Now print all the local codes. To get the local codes we ask # the dbcomputer_id variable to be None. qb = orm.QueryBuilder() comp_non_existence = {'dbcomputer_id': {'==': None}} if not qb_code_filters: qb_code_filters = comp_non_existence else: new_qb_code_filters = {'and': [qb_code_filters, comp_non_existence]} qb_code_filters = new_qb_code_filters qb.append(Code, tag='code', filters=qb_code_filters, project=['id', 'label']) # We have a user assigned to the code so we can ask for the # presence of a user even if there is no user filter qb.append(orm.User, with_node='code', project=['email'], filters=qb_user_filters) qb.order_by({Code: {'id': 'asc'}}) showed_results = showed_results or qb.count() > 0 print_list_res(qb, show_owner) if not showed_results: echo.echo('# No codes found matching the specified criteria.')