aiida_vasp.parsers.content_parsers.win

The .win parser interface.

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Contains routines to parse Wannier90 input files. Will in the future utilize the parser in the Wannier90 plugin, but no input parser exists yet.

Module Contents

Classes

BaseKeyValueParser	Common codebase for all parser utilities.
KeyValueParser	Key and value parser.
WinParser	Parses wannier90 input files.

API

class aiida_vasp.parsers.content_parsers.win.BaseKeyValueParser

Common codebase for all parser utilities.

This class provides utility methods for parsing key-value and line-based data.

empty_line = 'compile(...)'

classmethod line(fobj_or_str: str | Any, d_type: type = str) → Any

Grab a line from a file object or string and convert it to d_type (default: str).

Parameters:

• fobj_or_str (file or str) – File object or string to read the line from.

• d_type (type) – Type to convert each item in the line to. Defaults to str.

Returns:

Single value or list of values, depending on the number of items in the line.

classmethod splitlines(fobj_or_str: str | Any, d_type: type = float) → list[Any]

Split a chunk of text into a list of lines and convert each line to d_type (default: float).

Parameters:

• fobj_or_str (file or str) – File object or string to split into lines.

• d_type (type) – Type to convert each item in the line to. Defaults to float.

Returns:

List of values, one per line.

class aiida_vasp.parsers.content_parsers.win.KeyValueParser

Bases: aiida_vasp.parsers.content_parsers.win.BaseKeyValueParser

Key and value parser.

This base class provides utility functions for parsing files that are (mostly) in a key = value format.

Note

This class does not integrate with the VaspParser class currently.

Example usage:

import re
from aiida_vasp.parsers.file_parsers.parser import KeyValueParser

class ParamParser(KeyValueParser):
    def __init__(self, file_path):
        self._file_path = py.path.local(file_path)
        super().__init__()
        self.result = {}
    def convert_or_not(self, value):
        for converter in self.get_converter_iter():
            converted = self.try_convert(value, converter)
            if converted and 'value' in converted:
                return converted['value']
        return value
    def parse_file(self):
        assignments = re.findall(self.assignment, self._file_path.read())
        return {key: self.convert_or_not(value)}

Parses files like:

StrParam = value_1
FloatParam = 1.0
BoolParam = True

assignment = 'compile(...)'

bool_true = 'compile(...)'

bool_false = 'compile(...)'

comment = True

classmethod get_lines(filename: str) → list[str]

Read all lines from a file.

Parameters:

filename (str) – Path to the file.

Returns:

List of lines from the file.

Return type:

list[str]

classmethod retval(*args: Any, **kwargs: Any) → dict[str, Any]

Normalize return values from value conversion functions.

Returns:

Dictionary with the value and any additional keyword arguments.

Return type:

dict

classmethod flatten(lst: list[list[Any]]) → list[Any]

Flatten a list of lists into a single list.

Parameters:

lst (list) – List of lists.

Returns:

Flattened list.

Return type:

list

classmethod find_kv(line: str) → list[tuple[str, str]]

Find key-value pairs in a line using the assignment regex.

Parameters:

line (str) – Line to search for key-value pairs.

Returns:

List of (key, value) tuples.

Return type:

list[tuple]

classmethod float(string_: str) → dict[str, Any]

Parse a string into a float value followed by a comment.

Parameters:

string (str) – String to parse.

Returns:

Dictionary with value and comment.

Return type:

dict

classmethod float_unit(string_: str) → dict[str, Any]

Parse string into a float number with attached unit.

Parameters:

string (str) – String to parse.

Returns:

Dictionary with value, unit, and comment.

Return type:

dict

classmethod int(string_: str) → dict[str, Any]

Parse a string into an integer value followed by a comment.

Parameters:

string (str) – String to parse.

Returns:

Dictionary with value and comment.

Return type:

dict

classmethod int_unit(string_: str) → dict[str, Any]

Convert a string into a python value, associated unit and optional comment.

Parameters:

string (str) – String to parse.

Returns:

Dictionary with value, unit, and comment.

Return type:

dict

classmethod string(string_: str) → dict[str, Any]

Parse a string into value and comment, assuming only the first word is the value.

Parameters:

string (str) – String to parse.

Returns:

Dictionary with value and comment.

Return type:

dict

classmethod bool(string_: str) → dict[str, Any]

Parse string into a boolean value.

Parameters:

string (str) – String to parse.

Returns:

Dictionary with value and comment.

Return type:

dict

Raises:

ValueError – If the string does not match a boolean pattern.

classmethod kv_list(filename: str) → list[Any]

Read a file and return a list of key-value pairs for each line.

Parameters:

filename (str) – Path to the file.

Returns:

List of key-value pairs.

Return type:

list

classmethod kv_dict(kv_list: list[Any]) → dict[str, Any]

Convert a list of key-value pairs into a dictionary.

Parameters:

kv_list (list) – List of key-value pairs.

Returns:

Dictionary of key-value pairs.

Return type:

dict

classmethod clean_value(str_value: str) → dict[str, Any]

Get the converted python value from a string.

Parameters:

str_value (str) – String value to convert.

Returns:

Dictionary with the converted value.

Return type:

dict

classmethod get_converter_iter() → Any

Get an iterator over the value converter functions in order.

Returns:

Iterator over converter functions.

classmethod try_convert(input_value: str, converter: Callable[[str], dict[str, Any]]) → dict[str, Any] | None

Try to convert the input string into a python value given a conversion function.

Parameters:

• input_value (str) – Value to convert.

• converter (callable) – Converter function to use.

Returns:

Dictionary with the converted value, or None if conversion failed.

Return type:

dict or None

class aiida_vasp.parsers.content_parsers.win.WinParser(path: str)

Bases: aiida_vasp.parsers.content_parsers.win.KeyValueParser

Parses wannier90 input files.

This parser extracts keywords, blocks, and comments from a Wannier90 .win input file.

Initialization

Initialize the parser and parse the Wannier90 input file.

Parameters:

path (str) – Path to the Wannier90 .win file.

block = 'compile(...)'

comment = 'compile(...)'

classmethod parse_win(fobj_or_str: str | Any) → tuple[dict[str, Any], dict[str, list[str]], list[str]]

Parse a Wannier90 input file or string.

Parameters:

fobj_or_str (file or str) – File object or string containing the Wannier90 input.

Returns:

Tuple of (keywords dict, blocks dict, comments list).

Return type:

tuple