RunScheduleManager

Utility class to manage and access run files from run_schedules.yaml.

Attributes

attributeconfig_path

= run_schedules_dir / 'run_schedules.yaml'

attributeconfig_dir

= self.config_path.parent

Functions

func__init__(self, config_path=None)

Initialize the manager and load run schedules.

paramself

paramconfig_pathstr or Path

= None

Path to a custom run_schedules.yaml file. When None, the default file shipped with mdfactory/run_schedules/ is used.

Returns

None

func_get_run_schedules_dir(self) → Path

Return the path to the run_schedules directory inside the package.

paramself

Returns

pathlib.Path

func_load_schedules(self)

Load the run schedules from YAML file.

paramself

Returns

None

func_get_config(self, engine, system_type, version=None) → Dict

Get the configuration for a specific engine/system_type combination.

paramself

paramenginestr

paramsystem_typestr

paramversionOptional[str]

= None

Returns

typing.Dict

funcget_settings(self, engine, system_type, version=None) → Dict

Get the computational settings for a specific configuration.

paramself

paramenginestr

paramsystem_typestr

paramversionOptional[str]

= None

Returns

typing.Dict

funcget_all_run_file_paths(self, engine, system_type, version=None) → Dict[str, Path]

Get paths to all run files for a specific configuration.

paramself

paramenginestr

paramsystem_typestr

paramversionOptional[str]

= None

Returns

typing.Dict[str, pathlib.Path]

funccheck_target_folder(self, engine, system_type, target_folder, version=None) → Tuple[bool, Dict[str, bool], List[str]]

Check if run files already exist in the target folder.

paramself

paramenginestr

paramsystem_typestr

paramtarget_folderUnion[str, Path]

paramversionOptional[str]

= None

Returns

typing.Tuple[bool, typing.Dict[str, bool], typing.List[str]]

funccopy_run_files_with_check(self, engine, system_type, target_folder, version=None, force_copy=False) → Dict[str, bool]

Copy run files to the target folder after checking for conflicts.

paramself

paramenginestr

Simulation engine name (e.g. "gromacs").

paramsystem_typestr

System category (e.g. "bilayer", "mixedbox").

paramtarget_folderstr or Path

Destination directory for the copied files.

paramversionstr

= None

Configuration version string. Uses the latest when None.

paramforce_copybool

= False

Overwrite existing files if True. Default is False.

Returns

typing.Dict

Mapping of filename to copy success. All values are False when files exist and force_copy is False.

funccopy_run_files(self, engine, system_type, target_folder, version=None, overwrite=False) → Dict[str, bool]

Copy run files to a target folder.

paramself

paramenginestr

Simulation engine name.

paramsystem_typestr

System category.

paramtarget_folderstr or Path

Destination directory. Created if it does not exist.

paramversionstr

= None

Configuration version string. Uses the latest when None.

paramoverwritebool

= False

Overwrite existing files if True. Default is False.

Returns

typing.Dict

Mapping of filename to whether the copy succeeded.

funcget_run_schedules_path(self) → Path

Return the path to the run_schedules directory.

paramself

Returns

pathlib.Path

funclist_available_configs(self) → List[Dict[str, str]]

List all available engine/system_type/version combinations.

paramself

Returns

typing.List[typing.Dict[str, str]]

funclist_engines(self) → List[str]

List all available engines.

paramself

Returns

typing.List[str]

funclist_system_types(self, engine=None) → List[str]

List all available system types, optionally filtered by engine.

paramself

paramengineOptional[str]

= None

Returns

typing.List[str]

RunScheduleManager

Attributes

Functions

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