Calculation

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

Bases: BaseModel

Full QChem calculation inputs and outputs.

Parameters:

• dir_name (str)

• qchem_version (str | None)

• has_qchem_completed (QChemStatus | bool | None)

• input (CalculationInput | None)

• output (CalculationOutput | None)

• completed_at (str | None)

• task_name (str | None)

• output_file_paths (dict[str, str | Path | dict[str, Path]] | None)

• level_of_theory (LevelOfTheory | str)

• solvation_lot_info (str | None)

• task_type (TaskType | None)

• calc_type (CalcType | str | None)

classmethod from_qchem_files(dir_name, task_name, qcinput_file, qcoutput_file, validate_lot=True, store_energy_trajectory=False, qcinput_kwargs=None, qcoutput_kwargs=None)

Create a QChem calculation document from a directory and file paths.

Return type:

Calculation

Parameters:

• dir_name (Path | str)

• task_name (str)

• qcinput_file (Path | str)

• qcoutput_file (Path | str)

• validate_lot (bool)

• store_energy_trajectory (bool)

• qcinput_kwargs (dict | None)

• qcoutput_kwargs (dict | None)

Parameters

dir_name

The directory containing the QChem calculation outputs.

task_name

The task name.

qcinput_file

Path to the .in/qin file, relative to dir_name.

qcoutput_file

Path to the .out/.qout file, relative to dir_name.

store_energy_trajectory

Whether to store the energy trajectory during a QChem calculation #TODO: Revisit this- False for now.

qcinput_kwargs

Additional keyword arguments that will be passed to the qcinput file

qcoutput_kwargs

Additional keyword arguments that will be passed to the qcoutput file

Returns

Calculation

A QChem calculation document.

model_config: ClassVar[ConfigDict] = {}

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