Source code for aiida_vasp.parsers.content_parsers.incar

"""
The ``INCAR`` parser interface.

---------------------------
Contains the parsing interfaces to parsevasp used to parse ``INCAR`` content.
"""
from parsevasp.incar import Incar

from aiida_vasp.parsers.content_parsers.base import BaseFileParser
from aiida_vasp.utils.aiida_utils import get_data_class




class IncarParser(BaseFileParser):
    """The parser interface that enables parsing of ``INCAR`` content.

    The parser is triggered by using the ``incar`` quantity key.

    """

    DEFAULT_SETTINGS = {'quantities_to_parse': ['incar']}

    PARSABLE_QUANTITIES = {
        'incar': {
            'inputs': [],
            'name': 'incar',
            'prerequisites': []
        },
    }

    def __init__(self, *args, validate_tags=True, **kwargs):
        self._validate_tags = validate_tags
        super().__init__(*args, **kwargs)

    def _init_from_handler(self, handler):
        """Initialize a ``parsevasp`` object of ``Incar`` using a file like handler.

        Parameters
        ----------
        handler : object
            A file like object that provides the necessary ``INCAR`` content to be parsed.

        """

        try:
            self._content_parser = Incar(file_handler=handler, logger=self._logger, validate_tags=self._validate_tags)
        except SystemExit:
            self._logger.warning('Parsevasp exited abnormally.')

    def _init_from_data(self, data):
        """Initialize using an AiiDA ``Dict`` instance.

        Parameters
        ----------
        data : object
            A valid AiiDA ``Dict`` object.

        """

        if isinstance(data, get_data_class('core.dict')):
            self._content_data = data
        else:
            raise TypeError('The supplied AiiDA data structure is not a Dict.')

    @property
    def incar(self):
        """Return the parameters in the ``INCAR``.

        Returns
        -------
        params : dict or None
            A dictionary containing the parameter tags as keys and its settings as values.
            ``None`` is returned if the quantity can not be parsed.

        """
        if self._content_parser is not None:
            params = self._content_parser.get_dict()
            return params
        return None

    def _content_data_to_content_parser(self):
        """
        Convert an AiiDA ``Dict`` to a content parser instance of ``Incar`` from ``parsevasp``.

        Returns
        -------
        content_parser : object
            An instance of ``Incar`` from ``parsevasp``.

        """
        dictionary = self._content_data.get_dict()

        # We brake hard if ``parsevasp`` fail here. If we can not write we will not try another parser.
        content_parser = Incar(incar_dict=dictionary, logger=self._logger, validate_tags=self._validate_tags)

        return content_parser