From 202b68ba2053e23e9e4db381dae0b89dca891a85 Mon Sep 17 00:00:00 2001 From: superstar54 Date: Sun, 21 May 2023 04:25:53 +0000 Subject: [PATCH] fix lda_plus_u_calculation in output_parameters --- src/aiida_quantumespresso/parsers/parse_xml/parse.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/aiida_quantumespresso/parsers/parse_xml/parse.py b/src/aiida_quantumespresso/parsers/parse_xml/parse.py index ef5994e82..2a660334e 100644 --- a/src/aiida_quantumespresso/parsers/parse_xml/parse.py +++ b/src/aiida_quantumespresso/parsers/parse_xml/parse.py @@ -233,7 +233,7 @@ def parse_xml_post_6_2(xml): 'starting_magnetization': starting_magnetization, 'has_electric_field': has_electric_field, 'has_dipole_correction': has_dipole_correction, - 'lda_plus_u_calculation': 'dftU' in outputs, + 'lda_plus_u_calculation': 'dftU' in outputs['dft'], 'format_name': xml_dictionary['general_info']['xml_format']['@NAME'], 'format_version': xml_dictionary['general_info']['xml_format']['@VERSION'], # TODO: check that format version: a) matches the XSD schema version; b) is updated as well