aiida_quantumespresso.parsers.parse_xml.parse

Module Contents

Functions

raise_parsing_error(message)
parser_assert(condition, message[, log_func])
parser_assert_equal(val1, val2, message[, log_func])
cell_volume(a1, a2, a3)	Returns the volume of the primitive cell: \(|\vec a_1\cdot(\vec a_2\cross \vec a_3)|\)
parse_xml_post_6_2(xml)	Parse the content of XML output file written by pw.x and cp.x with the new schema-based XML format.

aiida_quantumespresso.parsers.parse_xml.parse.raise_parsing_error(message)

aiida_quantumespresso.parsers.parse_xml.parse.parser_assert(condition, message, log_func=raise_parsing_error)

aiida_quantumespresso.parsers.parse_xml.parse.parser_assert_equal(val1, val2, message, log_func=raise_parsing_error)

aiida_quantumespresso.parsers.parse_xml.parse.cell_volume(a1, a2, a3)

Returns the volume of the primitive cell: \(|\vec a_1\cdot(\vec a_2\cross \vec a_3)|\)

aiida_quantumespresso.parsers.parse_xml.parse.parse_xml_post_6_2(xml)

Parse the content of XML output file written by pw.x and cp.x with the new schema-based XML format.

Parameters:

xml – parsed XML

Returns:

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