Commit 5b601e3b authored by Micael Oliveira's avatar Micael Oliveira
Browse files

Bug fix: too many single configuration calculation sections were opened and closed.

parent 048a05e7
......@@ -454,7 +454,6 @@ def buildSinglePointSubMatchers():
# Energy Components:
SM(name = 'Energy Components',
startReStr = r"\s*Components:\s*",
sections = ["section_single_configuration_calculation"],
subMatchers = [
SM(r"\s*Nuclear Repulsion\s*:\s+(?P<x_orca_nuc_repulsion__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*Electronic Energy\s*:\s+(?P<x_orca_elec_energy__hartree>[-+0-9.eEdD]+)"),
......@@ -484,7 +483,7 @@ def buildSinglePointSubMatchers():
# Orbitals Energies and Mulliken population analysis:
SM(name = 'Orbital Energies',
startReStr = r"\s*ORBITAL ENERGIES\s*",
sections = ["section_single_configuration_calculation", "section_dos", "section_eigenvalues"],
sections = ["section_dos", "section_eigenvalues"],
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),
# Mulliken population analysis:
......@@ -503,7 +502,6 @@ def buildSinglePointSubMatchers():
# Time table:
SM(name = 'timings',
startReStr = r"\s*TIMINGS\s*",
sections = ["section_single_configuration_calculation", "section_scf_iteration"],
subMatchers = [
SM(r"\s*Total SCF time:\s+(?P<x_orca_total_days_time>[0-9]+) days (?P<x_orca_total_hours_time>[0-9]+) hours (?P<x_orca_total_mins_time>[0-9]+) min (?P<x_orca_total_secs_time>[0-9]+) sec"),
SM(r"\s*Total time\s*\.\.\.\.\s*(?P<x_orca_final_time>[0-9.]+) sec"),
......
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