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#
|
Parses the output of a neb calculation Receives in input the paths to the output file. |
|
Parses the text output of QE Neb. |
- aiida_quantumespresso.parsers.parse_raw.neb.parse_raw_output_neb(stdout)[source]#
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)[source]#
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!