scine_puffin.utilities.turbomole_helper¶

Classes

TurbomoleHelper()

class scine_puffin.utilities.turbomole_helper.TurbomoleHelper[source]¶

check_settings_availability(job, settings: utils.ValueCollection) → None[source]¶

evaluate_spin_mode(calculation_settings: utils.ValueCollection) → str[source]¶

static execute(args, input_file=None, error_test=True, stdout_tofile=True)[source]¶: Executes any Turbomole pre- or postprocessing tool

get_loewdin_charges(natoms: int, calculation_settings: utils.ValueCollection) → Tuple[bool, List[float]][source]¶: Parse Loewdin charges

initialize(model: db.Model, settings: utils.ValueCollection) → None[source]¶: Runs the Turbomole preprocessing tool define

parse_energy_file() → float[source]¶: Parse energy file

prepare_define_session(structure: db.Structure, model: db.Model, settings: utils.ValueCollection, job: db.Job)[source]¶: Generates input file for the preprocessing tool define

write_coord_file(settings: utils.ValueCollection) → None[source]¶: Converts xyz file to Turbomole coord file