Commit 1b769cf9 authored by Alarcon Villaseca, Sebastian (sebas81)'s avatar Alarcon Villaseca, Sebastian (sebas81)
Browse files

Checking energy_total typo

parent 231316fa
...@@ -235,7 +235,7 @@ def buildSinglePointMatcher(): ...@@ -235,7 +235,7 @@ def buildSinglePointMatcher():
startReStr = r"\s*SCF ITERATIONS\s*", startReStr = r"\s*SCF ITERATIONS\s*",
sections = ["section_scf_iteration"], sections = ["section_scf_iteration"],
subMatchers = [ subMatchers = [
SM(r"\s*(?P<x_orca_iteration_nb>[0-9]+)\s+(?P<x_orca_total_energy_scf__hartree>[-+0-9.eEdD]+)", repeats = True), SM(r"\s*(?P<x_orca_iteration_nb>[0-9]+)\s+(?P<x_orca_scf_total_energy__hartree>[-+0-9.eEdD]+)", repeats = True),
] ]
), ),
# ***************************************************** # *****************************************************
...@@ -396,7 +396,7 @@ def buildSinglePointMatcher(): ...@@ -396,7 +396,7 @@ def buildSinglePointMatcher():
startReStr = r"\s*TOTAL SCF ENERGY\s*", startReStr = r"\s*TOTAL SCF ENERGY\s*",
sections = ["section_single_configuration_calculation"], sections = ["section_single_configuration_calculation"],
subMatchers = [ subMatchers = [
SM(r"\s*Total Energy\s+:\s+(?P<x_orca_total_energy__hartree>[-+0-9.eEdD]+)"), SM(r"\s*Total Energy\s+:\s+(?P<energy_total__hartree>[-+0-9.eEdD]+)"),
# Energy Components: # Energy Components:
SM(name = 'Final energy Components', SM(name = 'Final energy Components',
startReStr = r"\s*Components:\s*", startReStr = r"\s*Components:\s*",
......
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