CalculationInput

class emmet.core.qchem.calculation.CalculationInput(**data)

Bases: BaseModel

Document defining QChem calculation inputs.

Parameters:

• initial_molecule (Molecule | None)

• charge (int | None)

• rem (dict[str, Any] | None)

• job_type (str | None)

• opt (dict[str, Any] | None)

• pcm (dict[str, Any] | None)

• solvent (dict[str, Any] | None)

• smx (dict[str, Any] | None)

• vdw_mode (str | None)

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

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

• tags (dict[str, Any] | str | None)

classmethod from_qcinput(qcinput)

Create a QChem input document from a QCInout object.

Return type:

CalculationInput

Parameters:

qcinput (QCInput)

Parameters

qcinput

A QCInput object.

Returns

CalculationInput

The input document.

model_config: ClassVar[ConfigDict] = {}

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