aiida_quantumespresso.parsers.neb

Module Contents

Classes

NebParser

Parser implementation for the NebCalculation calculation job class.

class aiida_quantumespresso.parsers.neb.NebParser(node: aiida.orm.CalcJobNode)

Bases: aiida_quantumespresso.parsers.base.BaseParser

Parser implementation for the NebCalculation calculation job class.

parser_settings_key = 'parser_options'

class_warning_map

parse(**kwargs)

Parse the retrieved files of a completed NebCalculation into output nodes.

Two nodes that are expected are the default ‘retrieved’ FolderData node which will store the retrieved files permanently in the repository. The second required node is a filepath under the key retrieved_temporary_files which should contain the temporary retrieved files.