Source code for aiida_vasp.parsers.vasp2w90

"""
VASP to Wannier90 parser.

-------------------------
AiiDA Parser for aiida_vasp.Vasp2w90Calculation.
"""
from aiida.orm.nodes.data.list import List
from aiida.plugins import DataFactory

from aiida_vasp.parsers.content_parsers.win import WinParser

from .vasp import VaspParser




class Vasp2w90Parser(VaspParser):
    """Parse a finished aiida_vasp.Vasp2w90Calculation."""



    def parse_with_retrieved(self, retrieved):
        """The main parsing method called by AiiDA."""
        super().parse_with_retrieved(retrieved)  # pylint: disable=no-member

        win_success, kpoints_node, param_node, proj_node = self.parse_win()
        self.set_node('wannier_parameters', param_node)
        self.set_node('wannier_kpoints', kpoints_node)
        self.set_node('wannier_projections', proj_node)

        has_full_dat = self.has_full_dat()

        return self.result(success=win_success and has_full_dat)  # pylint: disable=no-member




    def parse_win(self):
        """Create the wannier90 input and kpoints output nodes."""
        win = self._get_object('wannier90.win')  # pylint: disable=no-member
        if not win:
            return False, None, None, None
        win_result = WinParser(win).result

        # remove kpoints block from parameters
        kpoints = win_result.pop('kpoints', None)
        success, kpoints_node = self.convert_kpoints(kpoints)

        # remove structure (cannot be given in parameters)
        win_result.pop('unit_cell_cart', None)
        win_result.pop('atoms_cart', None)

        projections = win_result.pop('projections', None)
        if projections is None:
            proj_node = None
        else:
            proj_node = List()
            proj_node.extend(projections)

        param_node = DataFactory('parameter')(dict=win_result)
        return success, kpoints_node, param_node, proj_node




    @staticmethod
    def convert_kpoints(kpoints):
        """Convert the k-points output from string to float."""
        if kpoints is None:
            return False, None
        kpoints_node = DataFactory('core.array.kpoints')()
        kpoints_node.set_kpoints([[float(x) for x in k.split()] for k in kpoints])
        return True, kpoints_node




    def set_node(self, name, node):
        """Add a node if it is not None."""
        if node is not None:
            self.add_node(name, node)  # pylint: disable=no-member




    def has_full_dat(self):
        success = all(self._get_object('wannier90.' + ext) for ext in ['mmn', 'amn', 'eig'])  # pylint: disable=no-member
        return success