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

from ...potential_definitions import PotSectionDefinition, \
                                   PotValueDefinition
from ...potential_sections import PotentialSection as PotSection, RepeatedPotentialSection

from ....common.grammar_types import NumpyArray
from ....common.unique_values import UniqueValuesMapping
from ....common.warnings import DataValidityWarning


[docs] class PotentialSection(PotSection): pass
[docs] class PotentialsSection(RepeatedPotentialSection):
[docs] def _set_from_atoms(self, atoms, write_io_data): def data(i, site): return { 'TYPE': i + 1, 'DATA': site.potential } return [ data(i, site) for site,i in write_io_data.sites.unique_items() if site.potential is not None ]
[docs] def _update_atoms(self, atoms, read_io_data): if len(self): try: for site, id in UniqueValuesMapping.from_values(atoms.sites).unique_items(): site.potential = self[id - 1]['DATA']() except KeyError: DataValidityWarning("There is no POTENTIAL data for the atom type with id {id}.")
[docs] def _depends_on(self): return 'TYPES'
[docs] class PotentialSectionDefinition(PotSectionDefinition):
[docs] def __init__(self, name='POTENTIAL', **kwargs): V = PotValueDefinition members = [ V('TYPE', int), V('DATA', NumpyArray(line_length=100, shape=(2,-1), ends_with=79 * '=', item_format='% .14E', indented=1), name_in_grammar=False, ) ] super().__init__(name, members, has_hidden_members=True, is_repeated=True, is_optional=True)
result_class = PotentialSection repeated_class = PotentialsSection
section = PotentialSectionDefinition