ProgramHarness¶

class qcengine.programs.ProgramHarness(*, name: str, scratch: bool, thread_safe: bool, thread_parallel: bool, node_parallel: bool, managed_memory: bool, extras: Dict[str, Any] = None)[source]¶

Bases: pydantic.main.BaseModel, abc.ABC

Methods Summary

`build_input`(input_model, config[, template])
`compute`(input_data, config)
`execute`(inputs[, extra_outfiles, …])
`found`([raise_error])	Checks if the program can be found.
`get_version`()	Finds program, extracts version, returns normalized version string.
`parse_output`(outfiles, input_model)

Methods Documentation

build_input(input_model: AtomicInput, config: TaskConfig, template: Optional[str] = None) → Dict[str, Any][source]¶

abstract compute(input_data: AtomicInput, config: TaskConfig) → AtomicResult[source]¶

execute(inputs: Dict[str, Any], extra_outfiles: Optional[List[str]] = None, extra_commands: Optional[List[str]] = None, scratch_name: Optional[str] = None, timeout: Optional[int] = None) → Tuple[bool, Dict[str, Any]][source]¶

abstract static found(raise_error: bool = False) → bool [source]¶

Checks if the program can be found.

Parameters: raise_error (bool, optional) – If True, raises an error if the program cannot be found.
Returns: Returns True if the program was found, False otherwise.
Return type: bool

get_version() → str [source]¶

Finds program, extracts version, returns normalized version string.

Returns: Return a valid, safe python version string.
Return type: str

parse_output(outfiles: Dict[str, str], input_model: qcelemental.models.results.AtomicInput) → qcelemental.models.results.AtomicResult [source]¶