Remove class declarations

src/nomad_parser_vasp/parsers/outcar_parser.py

@@ -1,4 +1,4 @@
-from typing import TYPE_CHECKING, Dict, List, Any
+from typing import TYPE_CHECKING, Any, Dict, List
 
 if TYPE_CHECKING:
     from nomad.datamodel.datamodel import (
@@ -8,19 +8,16 @@
         BoundLogger,
     )
 
-import numpy as np
 import re
 
+import numpy as np
 from nomad.datamodel import EntryArchive
-from nomad.parsing.file_parser import TextParser, Quantity
-from nomad.parsing.file_parser.mapping_parser import (
-    MetainfoParser,
-    TextParser as MappingTextParser,
-    Path,
-)
-
-from nomad_parser_vasp.schema_packages.vasp_package import Simulation
+from nomad.parsing.file_parser import Quantity, TextParser
+from nomad.parsing.file_parser.mapping_parser import MetainfoParser, Path
+from nomad.parsing.file_parser.mapping_parser import TextParser as MappingTextParser
+from nomad_simulations.schema_packages.general import Simulation
 
+from nomad_parser_vasp.schema_packages.vasp_package import OUTCAR_ANNOTATION_KEY
 
 RE_N = r'[\n\r]'
 
@@ -377,6 +374,12 @@ def get_data(self, source: Any, **kwargs) -> Any:
         parser = Path(path=path)
         return parser.get_data(source)
 
+    def get_forces(self, source: Any) -> Dict[str, Any]:
+        value = self.get_data(source, path='.positions_forces | [1]')
+        if value is None:
+            return {}
+        return dict(forces=value, npoints=len(value), rank=[3])
+
     def get_energy_contributions(
         self, source: Dict[str, Any], **kwargs
     ) -> List[Dict[str, Any]]:
@@ -397,7 +400,14 @@ def get_eigenvalues(
         data = []
         for nspin in range(ispin):
             eigs, occs = eigenvalues[nspin].T[1:3]
-            data.append(dict(eigenvalues=eigs.T, occupations=occs.T, n_bands=n_bands))
+            data.append(
+                dict(
+                    eigenvalues=eigs.T,
+                    occupations=occs.T,
+                    n_bands=n_bands,
+                    npoints=n_kpts,
+                )
+            )
         return data
 
     def get_xc_functionals(self, parameters: Dict[str, Any]) -> List[Dict[str, Any]]:
@@ -433,13 +443,9 @@ def get_xc_functionals(self, parameters: Dict[str, Any]) -> List[Dict[str, Any]]
         else:
             metagga = parameters.get('METAGGA')
             if metagga:
-                functionals = self.xc_functional_mapping.get(
-                    metagga, [metagga]
-                )
+                functionals = self.xc_functional_mapping.get(metagga, [metagga])
             else:
-                functionals = self.xc_functional_mapping.get(
-                    parameters.get('GGA'), []
-                )
+                functionals = self.xc_functional_mapping.get(parameters.get('GGA'), [])
             for functional in functionals:
                 xc_functionals.append({'name': functional})
         return xc_functionals
@@ -457,7 +463,7 @@ def parse(
         archive_data_parser = MetainfoParser()
         archive_data = Simulation()
         archive_data_parser.data_object = archive_data
-        archive_data_parser.annotation_key = 'outcar'
+        archive_data_parser.annotation_key = OUTCAR_ANNOTATION_KEY
 
         # set up outcar parser
         source_parser = OutcarParser()

src/nomad_parser_vasp/parsers/parser.py

@@ -1,4 +1,4 @@
-from typing import TYPE_CHECKING, Dict, List, Any
+from typing import TYPE_CHECKING
 
 if TYPE_CHECKING:
     from nomad.datamodel.datamodel import (
@@ -8,8 +8,8 @@
         BoundLogger,
     )
 
-from nomad_parser_vasp.parsers.xml_parser import VASPXMLParser
 from nomad_parser_vasp.parsers.outcar_parser import VASPOutcarParser
+from nomad_parser_vasp.parsers.xml_parser import VASPXMLParser
 
 
 class VASPParser:

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, Any, Dict, List
 
 import numpy as np
 
@@ -11,9 +11,13 @@
     )
 
 from nomad.config import config
-from nomad.parsing.file_parser.mapping_parser import MetainfoParser, XMLParser, Path
+from nomad.parsing.file_parser.mapping_parser import MetainfoParser, Path, XMLParser
+from nomad_simulations.schema_packages.general import Simulation
 
-from nomad_parser_vasp.schema_packages.vasp_package import Simulation
+from nomad_parser_vasp.schema_packages.vasp_package import (
+    XML2_ANNOTATION_KEY,
+    XML_ANNOTATION_KEY,
+)
 
 configuration = config.get_plugin_entry_point(
     'nomad_parser_vasp.parsers:vasp_parser_entry_point'
@@ -24,8 +28,11 @@ class VasprunParser(XMLParser):
     def mix_alpha(self, mix: float, cond: bool) -> float:
         return mix if cond else 0
 
-    def get_eigenvalues(self, array: list) -> np.ndarray:
-        return np.array(array).T[1] if array is not None else np.array([])
+    def get_eigenvalues(self, array: list) -> Dict[str, Any]:
+        if array is None:
+            return {}
+        transposed = np.transpose(array)
+        return dict(eigenvalues=transposed[0], occupations=transposed[1])
 
     def get_energy_contributions(
         self, source: Dict[str, Any], **kwargs
@@ -36,7 +43,7 @@ def get_energy_contributions(
             if c.get(f'{self.attribute_prefix}name') not in kwargs.get('exclude', [])
         ]
 
-    def get_data(self, source: Dict[str, Any], **kwargs) -> float:
+    def get_data(self, source: Dict[str, Any], **kwargs) -> Any:
         if source.get(self.value_key):
             return source[self.value_key]
         path = kwargs.get('path')
@@ -46,6 +53,12 @@ def get_data(self, source: Dict[str, Any], **kwargs) -> float:
         parser = Path(path=path)
         return parser.get_data(source)
 
+    def get_forces(self, source: Dict[str, Any]) -> Dict[str, Any]:
+        value = self.get_data(source, path='.varray.v')
+        if value is None:
+            return {}
+        return dict(forces=value, npoints=len(value), rank=[3])
+
 
 class VASPXMLParser:
     def parse(
@@ -58,7 +71,7 @@ def parse(
         logger.info(self.__class__.__name__, parameter=configuration.parameter)
 
         data_parser = MetainfoParser()
-        data_parser.annotation_key = 'xml'
+        data_parser.annotation_key = XML_ANNOTATION_KEY
 
         data = Simulation()
         xml_parser = VasprunParser(filepath=mainfile)
@@ -67,7 +80,7 @@ def parse(
         xml_parser.convert(data_parser)
 
         data_parser = MetainfoParser()
-        data_parser.annotation_key = 'xml2'
+        data_parser.annotation_key = XML2_ANNOTATION_KEY
         data_parser.data_object = data
         xml_parser.convert(data_parser)