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Commit 1c7488e6 authored by Micael Oliveira's avatar Micael Oliveira
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Fixing regexp for orbital energies.

parent d2eecac6
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...@@ -451,7 +451,7 @@ def buildSinglePointSubMatchers(): ...@@ -451,7 +451,7 @@ def buildSinglePointSubMatchers():
startReStr = r"\s*ORBITAL ENERGIES\s*", startReStr = r"\s*ORBITAL ENERGIES\s*",
sections = ["section_single_configuration_calculation", "section_dos"], sections = ["section_single_configuration_calculation", "section_dos"],
subMatchers = [ subMatchers = [
SM(r"\s*(?P<x_orca_orbital_nb>[0-9]+)\s+(?P<x_orca_orbital_occupation_nb>[-+0-9]+)\s+(?P<x_orca_orbital_energy__hartree>[-+0-9.eEdD]+)", repeats = True), SM(r"\s*(?P<x_orca_orbital_nb>[0-9]+)\s+(?P<x_orca_orbital_occupation_nb>[-+.0-9]+)\s+(?P<x_orca_orbital_energy__hartree>[-+0-9.eEdD]+)", repeats = True),
# Mulliken population analysis: # Mulliken population analysis:
SM(name = 'Mulliken population analysis', SM(name = 'Mulliken population analysis',
startReStr = r"\s*\* MULLIKEN POPULATION ANALYSIS \*\s*", startReStr = r"\s*\* MULLIKEN POPULATION ANALYSIS \*\s*",
......
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