aiida_quantumespresso.parsers.parse_raw.neb

A collection of function that are used to parse the output of Quantum Espresso Neb.

The function that needs to be called from outside is parse_raw_output_neb(). The functions mostly work without aiida specific functionalities. The parsing will try to convert whatever it can in some dictionary, which by operative decision doesn’t have much structure encoded, [the values are simple ]

Module Contents

Functions

parse_raw_output_neb(stdout)	Parses the output of a neb calculation Receives in input the paths to the output file.
parse_neb_text_output(data)	Parses the text output of QE Neb.

aiida_quantumespresso.parsers.parse_raw.neb.parse_raw_output_neb(stdout)

Parses the output of a neb calculation Receives in input the paths to the output file.

Parameters:

stdout – the stdout content as a string

Return parameter_data:

a dictionary with parsed parameters

Return iteration_data:

a dictionary with arrays (for relax & md calcs.)

aiida_quantumespresso.parsers.parse_raw.neb.parse_neb_text_output(data)

Parses the text output of QE Neb.

Parameters:

• data – a string, the file as read by read()

• input_dict – dictionary with the input parameters

Return parsed_data:

dictionary with key values, referring to quantities at the last step.

Return iteration_data:

key,values referring to intermediate iterations. Empty dictionary if no value is present.

Return critical_messages:

a list with critical messages. If any is found in parsed_data[‘warnings’], the calculation is FAILED!