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Commit 7b562229 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
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fixed bug with energy_total

parent d20ec712
Pipeline #7810 passed with stage
in 12 minutes and 26 seconds
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parser/parser-elk/parser_elk.py
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...@@ -128,7 +128,7 @@ class ElkContext(object): ...@@ -128,7 +128,7 @@ class ElkContext(object):
def onClose_section_scf_iteration(self, backend, gIndex, section): def onClose_section_scf_iteration(self, backend, gIndex, section):
Etot = section["energy_total_scf_iteration"] Etot = section["energy_total_scf_iteration"]
backend.addValue("energy_total", Etot) backend.addValue("energy_total", Etot[-1])
# description of the input # description of the input
mainFileDescription = \ mainFileDescription = \
......
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