Commit 10af0b92 authored by Mikkel Strange's avatar Mikkel Strange
Browse files

change to libxc naming

parent 9175fb03
......@@ -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:
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment