Source code for ase2sprkkr.potentials.definitions.sections.types

from ...potential_definitions import PotSectionDefinition, PotValueDefinition
from ...potential_sections import UniqueListSection
from ....common.grammar_types import Table
from ....sprkkr.atomic_types import AtomicType




class TypesSection(UniqueListSection):
    _value_name = "types"
    _value_class = AtomicType





class TypesSectionDefinition(PotSectionDefinition):


    def __init__(self, name="TYPES", **kwargs):
        V = PotValueDefinition
        members = [
            V(
                "DATA",
                Table(
                    {"TXT": str, "ZT": int, "NCORT": int, "NVALT": int, "NSEMCORSHLT": int},
                    numbering="IT",
                    free_header=True,
                ),
            )
        ]
        super().__init__(name, members, has_hidden_members=True)


    result_class = TypesSection



section = TypesSectionDefinition