Commit 02f908cd authored by Henning Glawe's avatar Henning Glawe
Browse files

remove incomplete XC_functional from parser output

parent 2d3d8619
......@@ -196,6 +196,11 @@ class QuantumEspressoParserPWSCF(QeC.ParserQuantumEspresso):
else:
LOGGER.error("x_qe_xc_functional_num is not set")
if method_xc_functionals is not None:
# NOTE: value of XC_functional generated by translate_qe_xc_num
# does not fully respect the metaInfo definition
# when XC_functional_parameters are involved.
# Therefore, remove it here
method_xc_functionals.pop('XC_functional', None)
self.addDict(backend, method_xc_functionals)
if xc_functionals is not None:
for xc_functional in xc_functionals:
......
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