aiida_crystal17.parsers.cry_basic module

A parser to read output from a standard CRYSTAL17 run

class aiida_crystal17.parsers.cry_basic.CryBasicParser(calculation)

Bases: aiida.parsers.parser.Parser

Parser class for parsing (stdout) output of a standard CRYSTAL17 run

check_state()

Log an error if the calculation being parsed is not in PARSING state.

get_folder(retrieved)

Convenient access to the retrieved folder.

classmethod get_linkname_outsettings()

Returns the name of the link to the output_structure Node exists if positions or cell changed.

classmethod get_linkname_outstructure()

Returns the name of the link to the output_structure Node exists if positions or cell changed.

parse_with_retrieved(retrieved)

Parse outputs, store results in database.

Parameters:retrieved – a dictionary of retrieved nodes, where the key is the link name Returns:a tuple with two values (bool, node_list), where:

• bool: variable to tell if the parsing succeeded
• node_list: list of new nodes to be stored in the db (as a list of tuples (link_name, node))