From 10af0b9245c1ff86d01b9184382e8ca52c80f63a Mon Sep 17 00:00:00 2001 From: Mikkel Strange <mikst@fysik.dtu.dk> Date: Mon, 13 Jun 2016 15:55:14 +0200 Subject: [PATCH] change to libxc naming --- parser/parser-gpaw/parser.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/parser/parser-gpaw/parser.py b/parser/parser-gpaw/parser.py index 6335a73..89da03b 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: -- GitLab