added parser DOS

parser/parser-elk/elk_parser_dos.py

+import xml.sax
+import logging
+
+class DosHandler(xml.sax.handler.ContentHandler):
+    def __init__(self, backend):
+        self.backend = backend
+        self.dosSectionGIndex = -1
+        self.inDos = False
+
+    def endDocument(self):
+        pass
+
+    def startElement(self, name, attrs):
+        if name == "dos":
+            self.dosSectionGIndex = self.backend.openSection("x_exciting_section_dos")
+            self.inDos = True
+        elif name == "point" and self.inDos:
+            self.backend.addValue("x_exciting_dos_value",float(attrs.getValue('dos')))
+            self.backend.addValue("x_exciting_dos_energy",float(attrs.getValue('e')))
+        # attrDict={}
+        # for name in attrs.getNames():
+        #     attrDict[name] = attrs.getValue(name)
+        # logging.error("start element %s attr %s", name, attrDict)
+
+    def endElement(self, name):
+        if name == 'dos':
+            self.inDos = False
+            self.backend.closeSection("x_exciting_section_dos",self.dosSectionGIndex)
+            self.dosSectionGIndex = -1
+        # logging.error("end element %s", name)
+
+    def startElementNS(self, name, qname, attrs):
+        attrDict={}
+        for name in attrs.getNames():
+            attrDict[name] = attrs.getValue(name)
+        logging.error("start element %s ns %s attr %s", name, qname, attrDict)
+
+    def endElementNS(self, name, qname):
+        logging.error("end element %s ns %s", name, qname)
+
+    def characters(self, content):
+        pass
+
+def parseDos(inF, backend):
+    handler = DosHandler(backend)
+    logging.error("will parse")
+    xml.sax.parse(inF, handler)
+    logging.error("did parse")

parser/parser-elk/parser_elk.py

@@ -4,7 +4,7 @@ import numpy as np
 from nomadcore.simple_parser import mainFunction, AncillaryParser, 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, elk_parser_dos
 
 class ElkContext(object):
     """context for elk parser"""
@@ -40,6 +40,16 @@ class ElkContext(object):
               [recLatticeX[2],recLatticeY[2],recLatticeZ[2]]]
       backend.addValue("x_elk_simulation_reciprocal_cell", recCell)
 
+    def onClose_section_single_configuration_calculation(self, backend, gIndex, section):
+      dirPath = os.path.dirname(self.parser.fIn.name)
+      dosFile = os.path.join(dirPath, "TDOS.OUT")
+      if os.path.exists(dosFile):
+        with open(dosFile) as f:
+          elk_parser_dos.parseDos(f, backend)
+
+    def onClose_section_system(self, backend, gIndex, section):
+      backend.addArrayValues('configuration_periodic_dimensions', np.asarray([True, True, True]))
+
 # description of the input
 mainFileDescription = \
     SM(name = "root matcher",