diff --git a/src/nomad_parser_vasp/parsers/xml_parser.py b/src/nomad_parser_vasp/parsers/xml_parser.py index 1b6aa49..18f7191 100644 --- a/src/nomad_parser_vasp/parsers/xml_parser.py +++ b/src/nomad_parser_vasp/parsers/xml_parser.py @@ -115,13 +115,8 @@ def xml_get(path: str, slicer=slice(0, 1), fallback=None): # its unknown contributions (3 ways, choose 1) # ############################################################## - # Case 1: Add UnknownEnergy to contribution list in the parser with a value - from nomad_parser_vasp.schema_packages.vasp_schema import UnknownEnergy - - output.total_energy[0].contributions.append( - UnknownEnergy(value=(total_energy - hartreedc - xcdc)) - ) - # Expected Results: normalizer does not change the value of UnknownEnergy + # Case 1: Don't include UnknownEnergy in parsing + # Expected Results: UnknownEnergy is added to contribution list by the normalizer # Case 2: Add UnknownEnergy to contribution list in the parser but without a value # from nomad_parser_vasp.schema_packages.vasp_schema import UnknownEnergy @@ -129,5 +124,10 @@ def xml_get(path: str, slicer=slice(0, 1), fallback=None): # output.total_energy[0].contributions.append(UnknownEnergy(value=None)) # Expected Results: UnknownEnergy value is calculated by the normalizer and placed into this section - # Case 3: Don't include UnknownEnergy in parsing - # Expected Results: UnknownEnergy is added to contribution list by the normalizer + # Case 3: Add UnknownEnergy to contribution list in the parser with a value + # from nomad_parser_vasp.schema_packages.vasp_schema import UnknownEnergy + + # output.total_energy[0].contributions.append( + # UnknownEnergy(value=(total_energy - hartreedc - xcdc)) + # ) + # Expected Results: normalizer does not change the value of UnknownEnergy