Handle sp workflow

src/nomad_parser_vasp/parsers/xml_parser.py

@@ -1,4 +1,4 @@
-from typing import TYPE_CHECKING, Dict, List, Any
+from typing import TYPE_CHECKING, Dict, List, Any, Union
 
 import numpy as np
 
@@ -13,7 +13,7 @@
 from nomad.config import config
 from nomad.parsing.file_parser.mapping_parser import MetainfoParser, XMLParser, Path
 
-from nomad_parser_vasp.schema_packages.vasp_package import Simulation
+from nomad_parser_vasp.schema_packages.vasp_package import Simulation, SinglePoint
 
 configuration = config.get_plugin_entry_point(
     'nomad_parser_vasp.parsers:vasp_parser_entry_point'
@@ -46,6 +46,21 @@ def get_data(self, source: Dict[str, Any], **kwargs) -> float:
         parser = Path(path=path)
         return parser.get_data(source)
 
+    def get_workflow(self, source: Dict[str, Any]) -> Dict[str, Any]:
+        calculation = source.get('calculation', {})
+        data = {}
+        if not calculation:
+            return data
+
+        if isinstance(calculation, list):
+            # multiple calculations maybe geometry opt or md
+            pass
+        elif isinstance(calculation, dict):
+            scf_steps = calculation.get('scstep', [])
+            scf_steps = scf_steps if isinstance(scf_steps, list) else [scf_steps]
+            data.setdefault('n_scf_steps', len(scf_steps))
+
+        return data
 
 class VASPXMLParser:
     def parse(
@@ -73,6 +88,24 @@ def parse(
 
         archive.data = data
 
+        workflow = None
+        if len(data.outputs) == 1:
+            workflow = SinglePoint()
+        else:
+            # TODO add other workflow types
+            pass
+        if workflow is not None:
+            workflow_parser = MetainfoParser()
+            workflow_parser.annotation_key = 'xml'    
+            workflow_parser.data_object = workflow
+
+            xml_parser.convert(workflow_parser)
+            archive.workflow2 = workflow
+
+            self.workflow_parser = workflow_parser
+            # self.workflow_parser.close()
+
+        # TODO important! close, debug only to acccess parsers
         # close file objects
         # data_parser.close()
         # xml_parser.close()

src/nomad_parser_vasp/schema_packages/vasp_package.py

@@ -12,6 +12,7 @@
     numerical_settings,
     outputs,
     properties,
+    workflow,
 )
 
 m_package = SchemaPackage()
@@ -285,6 +286,13 @@ class Simulation(general.Simulation):
 )
 
 
+class SinglePoint(workflow.SinglePoint):
+
+    workflow.SinglePoint.n_scf_steps.m_annotations[XML_ANNOTATION_KEY] = MappingAnnotationModel(mapper='.n_scf_steps')
+
+
+SinglePoint.m_def.m_annotations[XML_ANNOTATION_KEY] = MappingAnnotationModel(mapper=('get_workflow', ['modeling'])) 
+
 """
 
 # ? target <structure name="initialpos" > and <structure name="finalpos" >