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from pathlib import Path
from ase.io import write
from ase.io.elk import ElkReader
from ase.calculators.calculator import FileIOCalculator
from ase.calculators.abc import GetOutputsMixin
class ELK(FileIOCalculator, GetOutputsMixin):
command = 'elk > elk.out'
implemented_properties = ['energy', 'forces']
ignored_changes = {'pbc'}
discard_results_on_any_change = True
def __init__(self, **kwargs):
"""Construct ELK calculator.
The keyword arguments (kwargs) can be one of the ASE standard
keywords: 'xc', 'kpts' and 'smearing' or any of ELK'
native keywords.
"""
super().__init__(**kwargs)
def write_input(self, atoms, properties=None, system_changes=None):
FileIOCalculator.write_input(self, atoms, properties, system_changes)
parameters = dict(self.parameters)
if 'forces' in properties:
parameters['tforce'] = True
directory = Path(self.directory)
write(directory / 'elk.in', atoms, parameters=parameters,
format='elk-in')
def read_results(self):
from ase.outputs import Properties
reader = ElkReader(self.directory)
dct = dict(reader.read_everything())
converged = dct.pop('converged')
if not converged:
raise RuntimeError('Did not converge')
# (Filter results thorugh Properties for error detection)
props = Properties(dct)
self.results = dict(props)
def _outputmixin_get_results(self):
return self.results
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