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"""
`Elk <https://elk.sourceforge.io>`_ is an all-electron full-potential linearised
augmented-plane wave (LAPW) code.
.. versionchanged:: 3.26.0
:class:`ELK` is now a subclass of :class:`GenericFileIOCalculator`.
.. |config| replace:: ``config.ini``
.. _config: calculators.html#calculator-configuration
:class:`ELK` can be configured with |config|_.
.. code-block:: ini
[elk]
command = /path/to/elk
sppath = /path/to/species
If you need to override it for programmatic control of the ``elk`` command,
use :class:`ElkProfile`.
.. code-block:: python
from ase.calculators.elk import ELK, ElkProfile
profile = ElkProfile(command='/path/to/elk')
calc = ELK(profile=profile)
"""
import os
import re
import warnings
from pathlib import Path
from typing import Optional
from ase.calculators.genericfileio import (
BaseProfile,
CalculatorTemplate,
GenericFileIOCalculator,
read_stdout,
)
from ase.io.elk import ElkReader, write_elk_in
COMPATIBILITY_MSG = (
'`ELK` has been restructured. '
'Please use `ELK(profile=ElkProfile(command))` instead.'
)
class ElkProfile(BaseProfile):
"""Profile for :class:`ELK`."""
configvars = {'sppath'}
def __init__(self, command, sppath: Optional[str] = None, **kwargs) -> None:
super().__init__(command, **kwargs)
self.sppath = sppath
def get_calculator_command(self, inputfile):
return []
def version(self):
output = read_stdout(self._split_command)
match = re.search(r'Elk code version (\S+)', output, re.M)
return match.group(1)
class ElkTemplate(CalculatorTemplate):
"""Template for :class:`ELK`."""
def __init__(self):
super().__init__('elk', ['energy', 'forces'])
self.inputname = 'elk.in'
self.outputname = 'elk.out'
def write_input(
self,
profile: ElkProfile,
directory,
atoms,
parameters,
properties,
):
directory = Path(directory)
parameters = dict(parameters)
if 'forces' in properties:
parameters['tforce'] = True
if 'sppath' not in parameters and profile.sppath:
parameters['sppath'] = profile.sppath
write_elk_in(directory / self.inputname, atoms, parameters=parameters)
def execute(self, directory, profile: ElkProfile) -> None:
profile.run(directory, self.inputname, self.outputname)
def read_results(self, directory):
from ase.outputs import Properties
reader = ElkReader(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)
return dict(props)
def load_profile(self, cfg, **kwargs):
return ElkProfile.from_config(cfg, self.name, **kwargs)
class ELK(GenericFileIOCalculator):
"""Elk calculator."""
def __init__(
self,
*,
profile=None,
command=GenericFileIOCalculator._deprecated,
label=GenericFileIOCalculator._deprecated,
directory='.',
**kwargs,
) -> None:
"""
Parameters
----------
**kwargs : dict, optional
ASE standard keywords like ``xc``, ``kpts`` and ``smearing`` or any
Elk-native keywords.
Examples
--------
>>> calc = ELK(tasks=0, ngridk=(3, 3, 3))
"""
if command is not self._deprecated:
raise RuntimeError(COMPATIBILITY_MSG)
if label is not self._deprecated:
msg = 'Ignoring label, please use directory instead'
warnings.warn(msg, FutureWarning)
if 'ASE_ELK_COMMAND' in os.environ and profile is None:
warnings.warn(COMPATIBILITY_MSG, FutureWarning)
super().__init__(
template=ElkTemplate(),
profile=profile,
directory=directory,
parameters=kwargs,
)
|
