diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py index 6e646afcf562edcfc0a9610a5873d64d011e1e9c..4c34825da1a9cfd83309bd05d48b680bf2417849 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py +++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py @@ -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 diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py index 1f33979cb8072ab1f4da7a3669bcb08e5927f75f..70a9e3ef90cc788691207a5a6ad4921608851de8 100644 --- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py +++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py @@ -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