Configuration Options

Global settings and configuration for ccu.

class ccu.settings.CCUSettings(_case_sensitive: bool | None = None, _nested_model_default_partial_update: bool | None = None, _env_prefix: str | None = None, _env_file: DotenvType | None = PosixPath('.'), _env_file_encoding: str | None = None, _env_ignore_empty: bool | None = None, _env_nested_delimiter: str | None = None, _env_nested_max_split: int | None = None, _env_parse_none_str: str | None = None, _env_parse_enums: bool | None = None, _cli_prog_name: str | None = None, _cli_parse_args: bool | list[str] | tuple[str, ...] | None = None, _cli_settings_source: CliSettingsSource[Any] | None = None, _cli_parse_none_str: str | None = None, _cli_hide_none_type: bool | None = None, _cli_avoid_json: bool | None = None, _cli_enforce_required: bool | None = None, _cli_use_class_docs_for_groups: bool | None = None, _cli_exit_on_error: bool | None = None, _cli_prefix: str | None = None, _cli_flag_prefix_char: str | None = None, _cli_implicit_flags: bool | None = None, _cli_ignore_unknown_args: bool | None = None, _cli_kebab_case: bool | None = None, _cli_shortcuts: Mapping[str, str | list[str]] | None = None, _secrets_dir: PathType | None = None, *, LOG_FILE: Path | None = None, LOG_LEVEL: int = 10, OUTPUT_ATOMS: str = 'final.traj', TEMPLATE_DIR: Path | None = None)

Bases: BaseSettings

Settings for Comp Chem Utils.

All settings can be set and accessed programatically ccu.SETTINGS, set using CCU_ prefixed environment variables (e.g., CCU_LOG_FILE), or set in the ccu configuration file. The ccu configuration file is first searched for at CCU_CONFIG_FILE and then at ~/.config/ccu/config.toml.

See also

sample configuration file

Create a new model by parsing and validating input data from keyword arguments.

Raises [ValidationError][pydantic_core.ValidationError] if the input data cannot be validated to form a valid model.

self is explicitly positional-only to allow self as a field name.

LOG_FILE: Path | None

LOG_LEVEL: int

OUTPUT_ATOMS: str

TEMPLATE_DIR: Path | None

configure_logging() → CCUSettings

Configure logging based on user settings.

model_config: ClassVar[SettingsConfigDict] = {'arbitrary_types_allowed': True, 'case_sensitive': True, 'cli_avoid_json': False, 'cli_enforce_required': False, 'cli_exit_on_error': True, 'cli_flag_prefix_char': '-', 'cli_hide_none_type': False, 'cli_ignore_unknown_args': False, 'cli_implicit_flags': False, 'cli_kebab_case': False, 'cli_parse_args': None, 'cli_parse_none_str': None, 'cli_prefix': '', 'cli_prog_name': None, 'cli_shortcuts': None, 'cli_use_class_docs_for_groups': False, 'enable_decoding': True, 'env_file': None, 'env_file_encoding': None, 'env_ignore_empty': True, 'env_nested_delimiter': None, 'env_nested_max_split': None, 'env_parse_enums': None, 'env_parse_none_str': None, 'env_prefix': 'CCU_', 'extra': 'forbid', 'json_file': None, 'json_file_encoding': None, 'nested_model_default_partial_update': False, 'protected_namespaces': ('model_validate', 'model_dump', 'settings_customise_sources'), 'secrets_dir': None, 'toml_file': None, 'validate_default': True, 'yaml_config_section': None, 'yaml_file': None, 'yaml_file_encoding': None}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].

classmethod settings_customise_sources(settings_cls: type[BaseSettings], init_settings: PydanticBaseSettingsSource, env_settings: PydanticBaseSettingsSource, dotenv_settings: PydanticBaseSettingsSource, file_secret_settings: PydanticBaseSettingsSource) → tuple[PydanticBaseSettingsSource, ...]

Add a TOML configuration file to the settings sources.

Note that the name of the TOML file can be set via environment variables. Otherwise, the default filename is used.

classmethod validate_log_level(v: Any) → int

Validate the entered log level.

Sample Configuration File

The configuration file must be written in TOML. A sample configuration file equivalent to the default settings can be seen below:

# config.toml

LOG_LEVEL = 10
OUTPUT_ATOMS = final.traj