aiida_quantumespresso.parsers.parse_xml.pw.legacy

Code that was written to parse the legacy XML format of Quantum ESPRESSO, which was deprecated in version 6.4.

Module Contents

Functions

parse_pw_xml_pre_6_2(xml_file, dir_with_bands)

Parse the content of XML output file written by pw.x with the old schema-less XML format.

Attributes

units_suffix
default_energy_units
default_k_points_units
default_length_units

aiida_quantumespresso.parsers.parse_xml.pw.legacy.units_suffix = '_units'

aiida_quantumespresso.parsers.parse_xml.pw.legacy.default_energy_units = 'eV'

aiida_quantumespresso.parsers.parse_xml.pw.legacy.default_k_points_units = '1 / angstrom'

aiida_quantumespresso.parsers.parse_xml.pw.legacy.default_length_units = 'Angstrom'

aiida_quantumespresso.parsers.parse_xml.pw.legacy.parse_pw_xml_pre_6_2(xml_file, dir_with_bands)

Parse the content of XML output file written by pw.x with the old schema-less XML format.

Parameters:

• xml_file – filelike object to the XML output file

• dir_with_bands – absolute filepath to directory containing k-point XML files

Returns:

tuple of two dictionaries, with the parsed data and log messages, respectively