Source code for aiida_vasp.calcs.w90win

"""
Utilities for Wannier90.

------------------------
Utility to convert raw input data to .win format.
"""




class DictToWin(object):  # pylint: disable=useless-object-inheritance
    """Format parameters given in a dictionary into Wannier90 .win format."""



    @classmethod
    def _bool(cls, val):
        return 'T' if val else 'F'




    @classmethod
    def _seq(cls, val):
        """String format a sequence."""
        res = []
        for i in val:
            if not isinstance(i, (list, tuple)):
                line = cls._value(i)
            else:
                line = ' '.join(map(cls._value, i))
            res.append(' ' + line)
        return res




    @classmethod
    def _block(cls, name, val):
        """
        Create a win parameter block with name being the block name, val being the content in python representation.
        """
        res = ['begin ' + name]
        res += cls._value(val)
        res += ['end ' + name]
        return res




    @classmethod
    def _assign(cls, key, val):
        return f'{key} = {val}'




    @classmethod
    def _value(cls, val):
        """String format a value of any compatible scalar type."""
        if isinstance(val, str):  # pylint: disable=undefined-variable
            return val
        if isinstance(val, bool):
            return cls._bool(val)
        if isinstance(val, (list, tuple)):
            return cls._seq(val)
        return str(val)




    @classmethod
    def _item(cls, key, val):
        if isinstance(val, (list, tuple)):
            return cls._block(key, val)
        return [cls._assign(key, cls._value(val))]




    @classmethod
    def parse(cls, in_dict):
        """Parse a dictionary into win formatted string."""
        res = []
        for key, value in in_dict.items():
            res += cls._item(key, value)
        return '\n'.join(res)