added support for Wien2k plus version

parser/parser-elastic/elastic_parser_input_exciting.py

+# Copyright 2016-2018 The NOMAD Developers Group
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+# Main author and maintainer: Lorenzo Pardini <loren.pard@gmail.com>
+import xml.sax
+import logging
+import numpy as np
+from nomadcore.unit_conversion.unit_conversion import convert_unit_function
+from nomadcore.unit_conversion.unit_conversion import convert_unit
+from nomadcore.unit_conversion import unit_conversion
+
+class InputHandler(xml.sax.handler.ContentHandler):
+
+    def __init__(self, backend):
+        self.backend = backend
+        self.inputSectionGIndex = -1
+        self.basevect = []
+        self.latticeDummy = ''
+        self.CurrentData = ''
+        self.atomCoor = []
+        self.atomCoorDummy = []
+        self.speciesfileDummy = ''
+        self.speciesfile = []
+        self.scale = 1
+        self.cell = []
+        self.cellDummy = []
+
+    def endDocument(self):
+        bohr_to_m = convert_unit(1, "bohr", "m")
+        for i in range(0,len(self.cellDummy)):
+            for j in range(0,3):
+                self.cell[i].append(float(self.cellDummy[i][j])*self.scale*bohr_to_m)
+        self.backend.addValue("lattice_vectors", self.cell)
+        self.backend.addValue('atom_positions',self.atomCoor)
+        for i in range(0,len(self.atomCoor)):
+            self.speciesfile.append(self.speciesfileDummy)
+        self.backend.addValue("atom_labels", self.speciesfile)
+    def startElement(self, name, attrs):
+        self.CurrentData = name
+        if name == "crystal":
+            self.scale = float(attrs.getValue('scale'))
+        elif name == 'species':
+            self.speciesfileDummy = attrs.getValue('speciesfile')[:-4]
+        elif name == 'atom':
+            self.atomCoorDummy = attrs.getValue('coord').split()
+            for j in range(0,3):
+               self.atomCoorDummy[j]=float(self.atomCoorDummy[j])
+            self.atomCoor.append(self.atomCoorDummy)
+        else:
+            pass
+
+    def endElement(self, name):
+        pass
+
+    def characters(self, content):
+        if self.CurrentData == 'basevect':
+            self.latticeDummy = content
+            lattice = self.latticeDummy.split()
+            if lattice != []:
+                self.cellDummy.append(lattice)
+                self.cell.append([])
+        else:
+            pass
+
+def parseInput(inF, backend):
+    handler = InputHandler(backend)
+    logging.error("will parse")
+    xml.sax.parse(inF, handler)
+    logging.error("did parse")

parser/parser-elastic/elastic_parser_input_wien2k.py

+# Copyright 2016-2018 The NOMAD Developers Group
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+# Main author and maintainer: Lorenzo Pardini <loren.pard@gmail.com>
+import xml.sax
+import logging
+import numpy as np
+from nomadcore.unit_conversion.unit_conversion import convert_unit_function
+from nomadcore.unit_conversion.unit_conversion import convert_unit
+from nomadcore.unit_conversion import unit_conversion
+
+class InputHandler(xml.sax.handler.ContentHandler):
+
+    def __init__(self, backend):
+        self.backend = backend
+        self.inputSectionGIndex = -1
+        self.basevect = []
+        self.latticeDummy = ''
+        self.CurrentData = ''
+        self.atomCoor = []
+        self.atomCoorDummy = []
+        self.speciesfileDummy = ''
+        self.speciesfile = []
+        self.scale = 1
+        self.cell = []
+        self.cellDummy = []
+
+    def endDocument(self):
+        bohr_to_m = convert_unit(1, "bohr", "m")
+        for i in range(0,len(self.cellDummy)):
+            for j in range(0,3):
+                self.cell[i].append(float(self.cellDummy[i][j])*self.scale*bohr_to_m)
+        self.backend.addValue("lattice_vectors", self.cell)
+        self.backend.addValue('atom_positions',self.atomCoor)
+        for i in range(0,len(self.atomCoor)):
+            self.speciesfile.append(self.speciesfileDummy)
+        self.backend.addValue("atom_labels", self.speciesfile)
+    def startElement(self, name, attrs):
+        self.CurrentData = name
+        if name == "crystal":
+            self.scale = float(attrs.getValue('scale'))
+        elif name == 'species':
+            self.speciesfileDummy = attrs.getValue('speciesfile')[:-4]
+        elif name == 'atom':
+            self.atomCoorDummy = attrs.getValue('coord').split()
+            for j in range(0,3):
+               self.atomCoorDummy[j]=float(self.atomCoorDummy[j])
+            self.atomCoor.append(self.atomCoorDummy)
+        else:
+            pass
+
+    def endElement(self, name):
+        pass
+
+    def characters(self, content):
+        if self.CurrentData == 'basevect':
+            self.latticeDummy = content
+            lattice = self.latticeDummy.split()
+            if lattice != []:
+                self.cellDummy.append(lattice)
+                self.cell.append([])
+        else:
+            pass
+
+def parseInput(inF, backend):
+    handler = InputHandler(backend)
+    logging.error("will parse")
+    xml.sax.parse(inF, handler)
+    logging.error("did parse")

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

@@ -42,7 +42,8 @@ object ElasticParser extends SimpleExternalParserGenerator(
   resList = Seq(
     "parser-elastic/parser_elastic.py",
     "parser-elastic/setup_paths.py",
-    "parser-elastic/elastic_parser_input.py",
+    "parser-elastic/elastic_parser_input_wien2k.py",
+    "parser-elastic/elastic_parser_input_exciting.py",
     "nomad_meta_info/public.nomadmetainfo.json",
     "nomad_meta_info/common.nomadmetainfo.json",
     "nomad_meta_info/meta_types.nomadmetainfo.json",