aiida_aimall.parsers

Parsers provided by aiida_aimall.

Register parsers via the “aiida.parsers” entry point in pyproject.toml.

Module Contents

Classes

AimqbBaseParser	Parser class for parsing output of calculation.
AimqbGroupParser	Parser class for parsing output of calculation.

Attributes

AimqbCalculation
NUM_RE
SinglefileData

aiida_aimall.parsers.AimqbCalculation

class aiida_aimall.parsers.AimqbBaseParser(node)

Bases: aiida.parsers.parser.Parser

Parser class for parsing output of calculation.

parse(**kwargs)

Parse outputs, store results in database.

Returns:

an exit code, if parsing fails (or nothing if parsing succeeds)

_parse_ldm(sum_lines)

_parse_cc_props(atomic_properties)

Extract VSCC properties from output files :param atomic_properties: dictionary of atomic properties from _parse_atomic_props :param type atomic_properties: dict

_parse_atomic_props(sum_file_string)

Extracts atomic properties from .sum file

Parameters:

• sum_file_string (type) – lines of .sum output file

• sum_file_string – str

_parse_bcp_props(sum_file_string)

Extracts bcp properties from .sum file

Parameters:

• sum_file_string (type) – lines of .sum output file

• sum_file_string – str

aiida_aimall.parsers.NUM_RE = '[-+]?(?:[0-9]*[.])?[0-9]+(?:[eE][-+]?\\d+)?'

aiida_aimall.parsers.SinglefileData

class aiida_aimall.parsers.AimqbGroupParser(node)

Bases: AimqbBaseParser

Parser class for parsing output of calculation.

parse(**kwargs)

Parse outputs, store results in database.

Returns:

an exit code, if parsing fails (or nothing if parsing succeeds)

_parse_graph_descriptor(out_dict)

Get atomic, BCP, and VSCC properties of atom 1

_parse_group_descriptor(atomic_properties, sub_atom_ints)

Convert atomic properties to group properties given atoms in group to use