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Commit cff38ad1 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
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applying obvious metadata renames

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