diff --git a/parser/parser-gpaw/parser.py b/parser/parser-gpaw/parser.py index 6335a73fcd73bc338ee8022c4e6d63e1aae429b5..89da03b6f729f150cb007336a1560784a6d9f759 100644 --- a/parser/parser-gpaw/parser.py +++ b/parser/parser-gpaw/parser.py @@ -7,7 +7,7 @@ from nomadcore.unit_conversion.unit_conversion import convert_unit as cu from nomadcore.local_meta_info import loadJsonFile, InfoKindEl from nomadcore.parser_backend import JsonParseEventsWriterBackend from tar import Reader - +from libxc_names import get_libxc_name @contextmanager def open_section(p, name): @@ -75,7 +75,7 @@ def parse(filename): c(r.CartesianForces, 'bohr/hartree')) with o(p, 'section_method'): p.addValue('electronic_structure_method', 'DFT') - p.addValue('XC_functional', r.XCFunctional) + p.addValue('XC_functional', get_libxc_name(r.XCFunctional)) p.addValue('scf_threshold_energy_change', c(r.EnergyError, 'hartree')) if 'FermiWidth' in r: