data.create_dataset

data.create_dataset(datapath: str, format: AtomsDataFormat, distance_unit: str, property_unit_dict: Dict[str, str], **kwargs) → BaseAtomsData[source]

Create a new atoms dataset.

Parameters:

  • datapath – file path

  • format – atoms data format

  • distance_unit – unit of atom positiona etc. as string

  • property_unit_dict – dictionary that maps properties to units, e.g. {“energy”: “kcal/mol”}

  • **kwargs – arguments for passed to AtomsData init

Returns: