Commit cff38ad1 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files

applying obvious metadata renames

section_system_description -> section_system
cell_associated -> cell_dependent
parent 73829dd2
......@@ -57,7 +57,7 @@ class CP2KGeoOptParser(MainHierarchicalParser):
# computational time.
self.root_matcher = SM("",
forwardMatch=True,
sections=['section_run', "section_single_configuration_calculation", "section_system_description", "section_method"],
sections=['section_run', "section_single_configuration_calculation", "section_system", "section_method"],
subMatchers=[
self.cm.header(),
self.geo_opt
......
......@@ -21,7 +21,7 @@ class CP2KSinglePointParser(MainHierarchicalParser):
self.scf_iterations = 0
self.cm = CommonMatcher(parser_context)
self.section_method_index = None
self.section_system_description_index = None
self.section_system_index = None
# Simple matcher for run type ENERGY_FORCE, ENERGY with QUICKSTEP
self.energy_force = SM(
......@@ -71,7 +71,7 @@ class CP2KSinglePointParser(MainHierarchicalParser):
# computational time.
self.root_matcher = SM("",
forwardMatch=True,
sections=['section_run', "section_single_configuration_calculation", "section_system_description", "section_method"],
sections=['section_run', "section_single_configuration_calculation", "section_system", "section_method"],
subMatchers=[
self.cm.header(),
self.energy_force
......@@ -92,11 +92,11 @@ class CP2KSinglePointParser(MainHierarchicalParser):
"""Keep track of how many SCF iteration are made."""
self.scf_iterations += 1
def onClose_section_system_description(self, backend, gIndex, section):
def onClose_section_system(self, backend, gIndex, section):
"""Stores the index of the section method. Should always be 0, but
let's get it dynamically just in case there's something wrong.
"""
self.section_system_description_index = gIndex
self.section_system_index = gIndex
def onClose_section_method(self, backend, gIndex, section):
"""Stores the index of the section method. Should always be 0, but
......@@ -121,9 +121,9 @@ class CP2KSinglePointParser(MainHierarchicalParser):
# Output the number of SCF iterations made
backend.addValue("scf_dft_number_of_iterations", self.scf_iterations)
# Write the references to section_method and section_system_description
# Write the references to section_method and section_system
backend.addValue('single_configuration_to_calculation_method_ref', self.section_method_index)
backend.addValue('single_configuration_calculation_to_system_description_ref', self.section_system_description_index)
backend.addValue('single_configuration_calculation_to_system_description_ref', self.section_system_index)
#===========================================================================
# adHoc functions. Primarily these
......
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