Source code for aiida.manage.configuration.config

# -*- 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 #
# For further information on the license, see the LICENSE.txt file        #
# For further information please visit               #
"""Module that defines the configuration file of an AiiDA instance and functions to create and load it."""
import codecs
from functools import lru_cache
from importlib.resources import files
import json
import os
import shutil
import tempfile
from typing import Any, Dict, Optional, Sequence, Tuple

from aiida.common.exceptions import ConfigurationError

from . import schema as schema_module
from .options import NO_DEFAULT, Option, get_option, get_option_names, parse_option
from .profile import Profile

__all__ = ('Config', 'config_schema', 'ConfigValidationError')

SCHEMA_FILE = 'config-v9.schema.json'

[docs]@lru_cache(1) def config_schema() -> Dict[str, Any]: """Return the configuration schema.""" return json.loads(files(schema_module).joinpath(SCHEMA_FILE).read_text(encoding='utf8'))
[docs]class ConfigValidationError(ConfigurationError): """Configuration error raised when the file contents fails validation."""
[docs] def __init__( self, message: str, keypath: Sequence[Any] = (), schema: Optional[dict] = None, filepath: Optional[str] = None ): super().__init__(message) self._message = message self._keypath = keypath self._filepath = filepath self._schema = schema
[docs] def __str__(self) -> str: prefix = f'{self._filepath}:' if self._filepath else '' path = '/' + '/'.join(str(k) for k in self._keypath) + ': ' if self._keypath else '' schema = f'\n schema:\n {self._schema}' if self._schema else '' return f'Validation Error: {prefix}{path}{self._message}{schema}'
[docs]class Config: # pylint: disable=too-many-public-methods """Object that represents the configuration file of an AiiDA instance.""" KEY_VERSION = 'CONFIG_VERSION' KEY_VERSION_CURRENT = 'CURRENT' KEY_VERSION_OLDEST_COMPATIBLE = 'OLDEST_COMPATIBLE' KEY_DEFAULT_PROFILE = 'default_profile' KEY_PROFILES = 'profiles' KEY_OPTIONS = 'options' KEY_SCHEMA = '$schema'
[docs] @classmethod def from_file(cls, filepath): """Instantiate a configuration object from the contents of a given file. .. note:: if the filepath does not exist an empty file will be created with the current default configuration and will be written to disk. If the filepath does already exist but contains a configuration with an outdated schema, the content will be migrated and then written to disk. :param filepath: the absolute path to the configuration file :return: `Config` instance """ from aiida.cmdline.utils import echo from .migrations import check_and_migrate_config, config_needs_migrating try: with open(filepath, 'rb') as handle: config = json.load(handle) except FileNotFoundError: config = Config(filepath, check_and_migrate_config({})) else: migrated = False # If the configuration file needs to be migrated first create a specific backup so it can easily be reverted if config_needs_migrating(config, filepath): migrated = True echo.echo_warning(f'current configuration file `{filepath}` is outdated and will be migrated') filepath_backup = cls._backup(filepath) echo.echo_warning(f'original backed up to `{filepath_backup}`') config = Config(filepath, check_and_migrate_config(config)) if migrated: return config
[docs] @classmethod def _backup(cls, filepath): """Create a backup of the configuration file with the given filepath. :param filepath: absolute path to the configuration file to backup :return: the absolute path of the created backup """ from aiida.common import timezone filepath_backup = None # Keep generating a new backup filename based on the current time until it does not exist while not filepath_backup or os.path.isfile(filepath_backup): filepath_backup = f"{filepath}.{'%Y%m%d-%H%M%S.%f')}" shutil.copy(filepath, filepath_backup) return filepath_backup
[docs] @staticmethod def validate(config: dict, filepath: Optional[str] = None): """Validate a configuration dictionary.""" import jsonschema try: jsonschema.validate(instance=config, schema=config_schema()) except jsonschema.ValidationError as error: raise ConfigValidationError( message=error.message, keypath=error.path, schema=error.schema, filepath=filepath )
[docs] def __init__(self, filepath: str, config: dict, validate: bool = True): """Instantiate a configuration object from a configuration dictionary and its filepath. If an empty dictionary is passed, the constructor will create the skeleton configuration dictionary. :param filepath: the absolute filepath of the configuration file :param config: the content of the configuration file in dictionary form :param validate: validate the dictionary against the schema """ from .migrations import CURRENT_CONFIG_VERSION, OLDEST_COMPATIBLE_CONFIG_VERSION if validate: self.validate(config, filepath) self._filepath = filepath self._schema = config.get(self.KEY_SCHEMA, None) version = config.get(self.KEY_VERSION, {}) self._current_version = version.get(self.KEY_VERSION_CURRENT, CURRENT_CONFIG_VERSION) self._oldest_compatible_version = version.get( self.KEY_VERSION_OLDEST_COMPATIBLE, OLDEST_COMPATIBLE_CONFIG_VERSION ) self._profiles = {} known_keys = [self.KEY_SCHEMA, self.KEY_VERSION, self.KEY_PROFILES, self.KEY_OPTIONS, self.KEY_DEFAULT_PROFILE] unknown_keys = set(config.keys()) - set(known_keys) if unknown_keys: keys = ', '.join(unknown_keys) self.handle_invalid(f'encountered unknown keys [{keys}] in `{filepath}` which have been removed') try: self._options = config[self.KEY_OPTIONS] except KeyError: self._options = {} try: self._default_profile = config[self.KEY_DEFAULT_PROFILE] except KeyError: self._default_profile = None for name, config_profile in config.get(self.KEY_PROFILES, {}).items(): self._profiles[name] = Profile(name, config_profile)
[docs] def __eq__(self, other): """Two configurations are considered equal, when their dictionaries are equal.""" return self.dictionary == other.dictionary
[docs] def __ne__(self, other): """Two configurations are considered unequal, when their dictionaries are unequal.""" return self.dictionary != other.dictionary
[docs] def handle_invalid(self, message): """Handle an incoming invalid configuration dictionary. The current content of the configuration file will be written to a backup file. :param message: a string message to echo with describing the infraction """ from aiida.cmdline.utils import echo filepath_backup = self._backup(self.filepath) echo.echo_warning(message) echo.echo_warning(f'backup of the original config file written to: `{filepath_backup}`')
@property def dictionary(self) -> dict: """Return the dictionary representation of the config as it would be written to file. :return: dictionary representation of config as it should be written to file """ config = {} if self._schema: config[self.KEY_SCHEMA] = self._schema config[self.KEY_VERSION] = self.version_settings config[self.KEY_PROFILES] = {name: profile.dictionary for name, profile in self._profiles.items()} if self._default_profile: config[self.KEY_DEFAULT_PROFILE] = self._default_profile if self._options: config[self.KEY_OPTIONS] = self._options return config @property def version(self): return self._current_version @version.setter def version(self, version): self._current_version = version @property def version_oldest_compatible(self): return self._oldest_compatible_version @version_oldest_compatible.setter def version_oldest_compatible(self, version_oldest_compatible): self._oldest_compatible_version = version_oldest_compatible @property def version_settings(self): return { self.KEY_VERSION_CURRENT: self.version, self.KEY_VERSION_OLDEST_COMPATIBLE: self.version_oldest_compatible } @property def filepath(self): return self._filepath @property def dirpath(self): return os.path.dirname(self.filepath) @property def default_profile_name(self): """Return the default profile name. :return: the default profile name or None if not defined """ return self._default_profile @property def profile_names(self): """Return the list of profile names. :return: list of profile names """ return list(self._profiles.keys()) @property def profiles(self): """Return the list of profiles. :return: the profiles :rtype: list of `Profile` instances """ return list(self._profiles.values())
[docs] def validate_profile(self, name): """Validate that a profile exists. :param name: name of the profile: :raises aiida.common.ProfileConfigurationError: if the name is not found in the configuration file """ from aiida.common import exceptions if name not in self.profile_names: raise exceptions.ProfileConfigurationError(f'profile `{name}` does not exist')
[docs] def get_profile(self, name: Optional[str] = None) -> Profile: """Return the profile for the given name or the default one if not specified. :return: the profile instance or None if it does not exist :raises aiida.common.ProfileConfigurationError: if the name is not found in the configuration file """ from aiida.common import exceptions if not name and not self.default_profile_name: raise exceptions.ProfileConfigurationError( f'no default profile defined: {self._default_profile}\n{self.dictionary}' ) if not name: name = self.default_profile_name self.validate_profile(name) return self._profiles[name]
[docs] def add_profile(self, profile): """Add a profile to the configuration. :param profile: the profile configuration dictionary :return: self """ self._profiles[] = profile return self
[docs] def update_profile(self, profile): """Update a profile in the configuration. :param profile: the profile instance to update :return: self """ self._profiles[] = profile return self
[docs] def remove_profile(self, name): """Remove a profile from the configuration. :param name: the name of the profile to remove :raises aiida.common.ProfileConfigurationError: if the given profile does not exist :return: self """ self.validate_profile(name) self._profiles.pop(name) return self
[docs] def delete_profile( self, name: str, include_database: bool = True, include_database_user: bool = False, include_repository: bool = True ): """Delete a profile including its storage. :param include_database: also delete the database configured for the profile. :param include_database_user: also delete the database user configured for the profile. :param include_repository: also delete the repository configured for the profile. """ from aiida.manage.external.postgres import Postgres profile = self.get_profile(name) if include_repository: # Note, this is currently being hardcoded, but really this `delete_profile` should get the storage backend # for the given profile and call `StorageBackend.erase` method. Currently this is leaking details # of the implementation of the PsqlDosBackend into a generic function which would fail for profiles that # use a different storage backend implementation. from import get_filepath_container folder = get_filepath_container(profile).parent if folder.exists(): shutil.rmtree(folder) if include_database: postgres = Postgres.from_profile(profile) if postgres.db_exists(profile.storage_config['database_name']): postgres.drop_db(profile.storage_config['database_name']) if include_database_user and postgres.dbuser_exists(profile.storage_config['database_username']): postgres.drop_dbuser(profile.storage_config['database_username']) self.remove_profile(name)
[docs] def set_default_profile(self, name, overwrite=False): """Set the given profile as the new default. :param name: name of the profile to set as new default :param overwrite: when True, set the profile as the new default even if a default profile is already defined :raises aiida.common.ProfileConfigurationError: if the given profile does not exist :return: self """ if self.default_profile_name and not overwrite: return self self.validate_profile(name) self._default_profile = name return self
@property def options(self): return self._options @options.setter def options(self, value): self._options = value
[docs] def set_option(self, option_name, option_value, scope=None, override=True): """Set a configuration option for a certain scope. :param option_name: the name of the configuration option :param option_value: the option value :param scope: set the option for this profile or globally if not specified :param override: boolean, if False, will not override the option if it already exists :returns: the parsed value (potentially cast to a valid type) """ option, parsed_value = parse_option(option_name, option_value) if parsed_value is not None: value = parsed_value elif option.default is not NO_DEFAULT: value = option.default else: return if not option.global_only and scope is not None: self.get_profile(scope).set_option(, value, override=override) else: if not in self.options or override: self.options[] = value return value
[docs] def unset_option(self, option_name: str, scope=None): """Unset a configuration option for a certain scope. :param option_name: the name of the configuration option :param scope: unset the option for this profile or globally if not specified """ option = get_option(option_name) if scope is not None: self.get_profile(scope).unset_option( else: self.options.pop(, None)
[docs] def get_option(self, option_name, scope=None, default=True): """Get a configuration option for a certain scope. :param option_name: the name of the configuration option :param scope: get the option for this profile or globally if not specified :param default: boolean, If True will return the option default, even if not defined within the given scope :return: the option value or None if not set for the given scope """ option = get_option(option_name) # Default value is `None` unless `default=True` and the `option.default` is not `NO_DEFAULT` default_value = option.default if default and option.default is not NO_DEFAULT else None if scope is not None: value = self.get_profile(scope).get_option(, default_value) else: value = self.options.get(, default_value) return value
[docs] def get_options(self, scope: Optional[str] = None) -> Dict[str, Tuple[Option, str, Any]]: """Return a dictionary of all option values and their source ('profile', 'global', or 'default'). :param scope: the profile name or globally if not specified :returns: (option, source, value) """ profile = self.get_profile(scope) if scope else None output = {} for name in get_option_names(): option = get_option(name) if profile and name in profile.options: value = profile.options.get(name) source = 'profile' elif name in self.options: value = self.options.get(name) source = 'global' elif 'default' in option.schema: value = option.default source = 'default' else: continue output[name] = (option, source, value) return output
[docs] def store(self): """Write the current config to file. .. note:: if the configuration file already exists on disk and its contents differ from those in memory, a backup of the original file on disk will be created before overwriting it. :return: self """ from aiida.common.files import md5_file, md5_from_filelike from .settings import DEFAULT_CONFIG_INDENT_SIZE # If the filepath of this configuration does not yet exist, simply write it. if not os.path.isfile(self.filepath): self._atomic_write() return self # Otherwise, we write the content to a temporary file and compare its md5 checksum with the current config on # disk. When the checksums differ, we first create a backup and only then overwrite the existing file. with tempfile.NamedTemporaryFile() as handle: json.dump(self.dictionary, codecs.getwriter('utf-8')(handle), indent=DEFAULT_CONFIG_INDENT_SIZE) if md5_from_filelike(handle) != md5_file(self.filepath): self._backup(self.filepath) self._atomic_write() return self
[docs] def _atomic_write(self, filepath=None): """Write the config as it is in memory, i.e. the contents of ``self.dictionary``, to disk. .. note:: this command will write the config from memory to a temporary file in the same directory as the target file ``filepath``. It will then use ``os.rename`` to move the temporary file to ``filepath`` which will be overwritten if it already exists. The ``os.rename`` is the operation that gives the best guarantee of being atomic within the limitations of the application. :param filepath: optional filepath to write the contents to, if not specified, the default filename is used. """ from .settings import DEFAULT_CONFIG_INDENT_SIZE, DEFAULT_UMASK umask = os.umask(DEFAULT_UMASK) if filepath is None: filepath = self.filepath # Create a temporary file in the same directory as the target filepath, which guarantees that the temporary # file is on the same filesystem, which is necessary to be able to use ``os.rename``. Since we are moving the # temporary file, we should also tell the tempfile to not be automatically deleted as that will raise. with tempfile.NamedTemporaryFile(dir=os.path.dirname(filepath), delete=False, mode='w') as handle: try: json.dump(self.dictionary, handle, indent=DEFAULT_CONFIG_INDENT_SIZE) finally: os.umask(umask) handle.flush() os.rename(, self.filepath)