InputDoc

class emmet.core.qc_tasks.InputDoc(**data)

Bases: BaseModel

Parameters:

• initial_molecule (Molecule)

• prev_rem_params (dict[str, Any] | None)

• rem (dict[str, Any])

• level_of_theory (str | LevelOfTheory | None)

• task_type (str | TaskType | None)

• tags (list[str] | None)

• solvation_lot_info (dict[str, Any] | str | None)

• special_run_type (str | None)

• smiles (str | None)

• calc_type (str | CalcType | None)

classmethod from_qchem_calc_doc(calc_doc)

Create qchem calculation input summary from a qchem calculation document.

Return type:

InputDoc

Parameters:

calc_doc (Calculation)

Parameters

calc_doc

A QChem calculation document.

Returns

InputDoc

A summary of the input molecule and corresponding calculation parameters

model_config: ClassVar[ConfigDict] = {}

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