adding initial version of xml parser for dos

parser/parser-exciting/exciting_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("exciting_section_dos")
+            self.inDos = True
+        elif name == "point" and self.inDos:
+            self.backend.addValue("exciting_dos_value",float(attrs.getValue('dos')))
+            self.backend.addValue("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("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):
+    print("pippo")
+    handler = DosHandler(backend)
+    logging.error("will parse")
+    xml.sax.parse(inF, handler)
+    logging.error("did parse")

parser/parser-exciting/parser_exciting.py

@@ -3,7 +3,7 @@ import numpy as np
 from nomadcore.simple_parser import SimpleMatcher as SM, mainFunction
 from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
 from nomadcore.caching_backend import CachingLevel
-import os, sys, json
+import os, sys, json, exciting_parser_dos
 
 class ExcitingParserContext(object):
 
@@ -14,18 +14,20 @@ class ExcitingParserContext(object):
     latticeX = section["exciting_geometry_lattice_vector_x"]
     latticeY = section["exciting_geometry_lattice_vector_y"]
     latticeZ = section["exciting_geometry_lattice_vector_z"]
-#    print "section", section.simpleValues
-#   print "latticeX",latticeX
-#   print "latticeY",latticeY
-#    print "latticeZ",latticeZ 
     cell = [[latticeX[0],latticeY[0],latticeZ[0]],
             [latticeX[1],latticeY[1],latticeZ[1]],
             [latticeX[2],latticeY[2],latticeZ[2]]]
     backend.addValue("simulation_cell", cell)
 
-# description of the input
+  def onClose_section_single_configuration_calculation(self, backend, gIndex, section):
+    dirPath = os.path.dirname(self.parser.fIn.name)
+    dosFile = os.path.join(dirPath, "dos.xml")
+    if os.path.exists(dosFile):
+      with open(dosFile) as f:
+        exciting_parser_dos.parseDos(f, backend)
 
 
+# description of the input
 
 
 mainFileDescription = \
@@ -49,8 +51,8 @@ mainFileDescription = \
 
     SM(startReStr = r"\s*(?P<exciting_geometry_lattice_vector_x__bohr>[-+0-9.]+)\s+(?P<exciting_geometry_lattice_vector_y__bohr>[-+0-9.]+)\s+(?P<exciting_geometry_lattice_vector_z__bohr>[-+0-9.]+)", repeats = True)
                 ]),
-    SM(r"\s*Unit cell volume\s*:\s*(?P<exciting_unit_cell_volume__bohr>[-0-9.]+)"),
-    SM(r"\s*Brillouin zone volume\s*:\s*(?P<exciting_brillouin_zone_volume__bohr>[-0-9.]+)")
+    SM(r"\s*Unit cell volume\s*:\s*(?P<exciting_unit_cell_volume__bohr3>[-0-9.]+)"),
+    SM(r"\s*Brillouin zone volume\s*:\s*(?P<exciting_brillouin_zone_volume__bohr_3>[-0-9.]+)")
               ]),
             SM(name = "single configuration iteration",
               startReStr = r"\|\s*Self-consistent loop started\s*\+",

src/main/scala/eu/nomad_lab/parsers/ExcitingParser.scala

@@ -15,6 +15,7 @@ object ExcitingParser extends SimpleExternalParserGenerator(
     "--uri", "${mainFileUri}", "${mainFilePath}"),
   resList = Seq(
     "parser-exciting/parser_exciting.py",
+    "parser-exciting/exciting_parser_dos.py",
     "parser-exciting/setup_paths.py",
     "nomad_meta_info/common.nomadmetainfo.json",
     "nomad_meta_info/meta_types.nomadmetainfo.json",