wien2k: errata - section_XC

parser/parser-wien2k/wien2k_parser.py

@@ -38,6 +38,7 @@ class Wien2kContext(object):
                          section["x_wien2k_release_date"][0])
 
     def onOpen_section_system(self, backend, gIndex, section):
+        self.secSystemIndex = gIndex
         mainFile = self.parser.fIn.fIn.name
         fName = mainFile[:-4] + ".struct"
         if os.path.exists(fName):
@@ -131,11 +132,6 @@ class Wien2kContext(object):
         backend.addValue('single_configuration_calculation_to_system_ref', self.secSystemIndex)
 
 
-    def onOpen_section_system(self, backend, gIndex, section):
-        #if self.secSystemIndex is None:
-        self.secSystemIndex = gIndex
-#        self.secSystemIndex["single_configuration_calculation_to_system_ref"] = gIndex
-
     def onClose_section_system(self, backend, gIndex, section):
 
         #backend.addValue("smearing_kind", x_fleur_smearing_kind)

parser/parser-wien2k/wien2k_parser_in0.py

@@ -3,7 +3,7 @@ import setup_paths
 from nomadcore.simple_parser import mainFunction, CachingLevel
 from nomadcore.simple_parser import SimpleMatcher as SM
 from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
-import os, sys, json
+import os, sys, json, logging
 
 
 
@@ -30,9 +30,9 @@ class Wien2kIn0Context(object):
 
     def onClose_x_wien2k_section_XC(self, backend, gIndex, section):
         xc_index = section["x_wien2k_indxc"]   #[0]
+        # logging.error("winsectxc: %s -> %s", section, xc_index)
         if not xc_index:
-            functional = "XC_PBE"
-        if functional:
+            xc_index = ["XC_PBE"]
         xc_map_legend = {
 
             '5': ['LDA_C_PW_RPA'],
@@ -102,9 +102,9 @@ class Wien2kIn0Context(object):
         }
 
         # Push the functional string into the backend
-            xc_map_legend = xc_map_legend.get(functional)
+        xc_map_legend = xc_map_legend.get(xc_index[0])
         if not xc_map_legend:
-                raise Exception("Unhandled xc functional %s found" % functional)
+            raise Exception("Unhandled xc functional %s found" % xc_index)
 
 
         for xc_name in xc_map_legend:
@@ -119,7 +119,7 @@ def buildIn0Matchers():
         name = 'root',
         weak = True,
         startReStr = "",
-        sections = ["section_run", "section_method", "section_XC_functionals"],
+        sections = ["section_run", "section_method"],
         subMatchers = [
             #        SM(name = 'systemName',
             #          startReStr = r"(?P<x_wien2k_system_nameIn>.*)"),