PotMixed

class ase2sprkkr.common.grammar_types.PotMixed(prefix=None, postfix=None, format='', default_value=None, condition=None, after_convert=None, description='')

A variant value to be used in potential files (in unknown - custom - options)

Class hierarchy

Constructor

Parameters

• prefix (Optional[str]) –

• postfix (Optional[str]) –

• format (str) –

• default_value (Any) –

• condition (Optional[Callable[[Any], Union[bool, str]]]) –

• after_convert (Optional[Callable[[Any], Any]]) –

__init__(prefix=None, postfix=None, format='', default_value=None, condition=None, after_convert=None, description='')

Create the object.

Parameters

• prefix (Optional[str]) – The string, that will be printed before the value

• postfix (Optional[str]) – The string, that will be printed after the value

• format (str) – The (python) format string, that will be used for printing the value. The format is passed as format argument to str.format routine.

• default_value (Optional[Any]) – The default value of the options of this type. None means no default value.

• condition (Optional[Callable[[Any], Union[bool, str]]]) – Function, that check the validity of the value. It should return True for a valid value, and False or string for invalid. The string is interpreted as an error message that explains the invalidity of the value.

• after_convert (Optional[Callable[[Any], Any]]) – Function, that - if it is given - is applied to the (entered or parsed) value. The function is applied on the result of the convert method

classmethod _initialize()

Have to be called later, after the used types are instantiated

_string(val)

The string method do some additional transformation (add prefix, postfix etc.), so the actual way how to convert the value for the output should be here.

static is_the_same_value(a, b)

The numpy arrays cannot be compared by =, that’s why this method. However, the method is still far from to be perfect, it can not compare nested numpy arrays.

I = <PotMixed>

string_type = <LineString>

Type of string grammar_type to be used. To be redefined in the descendants.

types = [<Energy>, <Real>, <Integer>, <Bool>, <SetOf>, <SetOf>, <LineString>]