Modify JMesPath quotation symbols

ladinesa · Sep 12, 2024 · 03a24f0 · 03a24f0
1 parent 979be15
commit 03a24f0
Showing 1 changed file with 30 additions and 34 deletions.
diff --git a/src/nomad_parser_vasp/schema_packages/vasp_package.py b/src/nomad_parser_vasp/schema_packages/vasp_package.py
@@ -26,40 +26,40 @@
 m_package = SchemaPackage()
 
 # note: vasprun.xml has many meta fields, explaining field semantics
-Simulation.m_def.m_annotations['xml'] = MappingAnnotationModel(path='modeling')
+Simulation.m_def.m_annotations['xml'] = MappingAnnotationModel(path="modeling")
 
-Simulation.program.m_annotations['xml'] = MappingAnnotationModel(path='.generator')
+Simulation.program.m_annotations['xml'] = MappingAnnotationModel(path="modeling.generator")
 
 Simulation.model_method.m_annotations['xml'] = MappingAnnotationModel(
-    path='.parameters'
+    path="modeling.parameters"
 )
 
 Simulation.model_system.m_annotations['xml'] = MappingAnnotationModel(
-    path='.calculation'
+    path=".calculation"
 )
 
-ModelSystem.cell.m_annotations['xml'] = MappingAnnotationModel(path='.structure')
+ModelSystem.cell.m_annotations['xml'] = MappingAnnotationModel(path="modeling.structure")
 
-Simulation.outputs.m_annotations['xml'] = MappingAnnotationModel(path='.calculation')
+Simulation.outputs.m_annotations['xml'] = MappingAnnotationModel(path=".calculation")
 
 Program.name.m_annotations['xml'] = MappingAnnotationModel(
-    path='.i[?"@name"=="program"]'
+    path="modeling.generator.i[?name == 'program']"
 )
 
 Program.version.m_annotations['xml'] = MappingAnnotationModel(
-    path='.i[?"@name"=="version"]'
+    path="modeling.generator.i[?name == 'version']"
 )
 
 # ? compilation mode
 Program.compilation_host.m_annotations['xml'] = MappingAnnotationModel(
-    path='.i[?"@name"=="platform"]'
+    path=".i[?name == 'platform']"
 )
 
 DFT.numerical_settings.m_annotations['xml'] = MappingAnnotationModel(
     path='modeling.kpoints'
 )
 
-dft_path = '.separator[?"@name"=="electronic exchange-correlation"]'
+dft_path = '.separator[?name == "electronic exchange-correlation"]'
 DFT.xc_functionals.m_annotations['xml'] = MappingAnnotationModel(
     path=dft_path
 )  # start from Simulation.model_method path
@@ -69,97 +69,93 @@
         operator=(
             'mix_alpha',
             [
-                dft_path + '.i[?"@name"=="HFALPHA"]',
-                dft_path + '.i[?"@name"=="LHFCALC"]',
+                dft_path + '.i[?name == "HFALPHA"]',
+                dft_path + '.i[?name == "LHFCALC"]',
             ],
         )
     )  # TODO convert vasp bool
 )
 
 XCFunctional.libxc_name.m_annotations = dict(
     xml=MappingAnnotationModel(
-        path=dft_path + '.i[?"@name"=="GGA"]'  # TODO add LDA & mGGA, convert_xc
+        path=dft_path + '.i[?name == "GGA"]'  # TODO add LDA & mGGA, convert_xc
     )
 )
 
 KMesh.grid.m_annotations['xml'] = MappingAnnotationModel(
-    path='.generation.v[?"@name"=="divisions"]'
+    path='.generation.v[?name == "divisions"]'
 )  # start from DFT.numerical_settings
 
 KMesh.offset.m_annotations['xml'] = MappingAnnotationModel(
-    path='.generation.v[?"@name"=="shift"]'
-)  # start from DFT.numerical_settings
-
-KMesh.offset.m_annotations['xml'] = MappingAnnotationModel(
-    path='.generation.v[?"@name"=="shift"]'
+    path='.generation.v[?name == "shift"]'
 )  # start from DFT.numerical_settings
 
 KMesh.points.m_annotations['xml'] = MappingAnnotationModel(
-    path='.varray[?"@name"=="kpointlist"].v'
+    path='.varray[?name == "kpointlist"].v'
 )  # start from DFT.numerical_settings
 
 KMesh.weights.m_annotations['xml'] = MappingAnnotationModel(
-    path='.varray[?"@name"=="weights"].v'
+    path='.varray[?name == "weights"].v'
 )  # start from DFT.numerical_settings
 
 
 # ? target <structure name="initialpos" > and <structure name="finalpos" >
 
 
 AtomicCell.positions.m_annotations = dict(
-    xml=MappingAnnotationModel(path='.varray[?"@name"=="positions"]')
+    xml=MappingAnnotationModel(path='.varray[?name == "positions"]')
 )  # start from Simulation.model_system.cell path
 
 """
 ...forces.m_annotations['xml'] = MappingAnnotationModel(
-    path='.varray[?"@name"=="forces"]'
+    path='varray[?name == "forces"]'
 )  # start from Simulation.model_system.cell path
 
 ...stress.m_annotations['xml'] = MappingAnnotationModel(
-    path='.varray[?"@name"=="stress"]'
+    path='varray[?name == "stress"]'
 )  # start from Simulation.model_system.cell path
 """
 
 AtomicCell.lattice_vectors.m_annotations['xml'] = MappingAnnotationModel(
-    path='.crystal.varray[?"@name"=="basis"]'
+    path='crystal.varray[?name == "basis"]'
 )  # start from Simulation.model_system.cell path
 
 """
 cell_volume.m_annotations['xml'] = MappingAnnotationModel(
-    path='.crystal.i[?"@name"=="volume"]'
+    path='crystal.i[?name == "volume"]'
 )  # start from Simulation.model_system.cell path
 
 reciprocal_lattice_vectors.m_annotations['xml'] = MappingAnnotationModel(
-    path='.crystal.varray[?"@name"=="rec_basis"]'
+    path='crystal.varray[?name == "rec_basis"]'
 )  # start from Simulation.model_system.cell path
 
 total_free_energy.m_annotations['xml'] = MappingAnnotationModel(
-    path='calculation.energy.i[?"@name"=="e_fr_energy"]'
+    path='calculation.energy.i[?name == "e_fr_energy"]'
 )
 
 total_internal_energy.m_annotations['xml'] = MappingAnnotationModel(
-    path='calculation.energy.i[?"@name"=="e_0_energy"]'
+    path='calculation.energy.i[?name == "e_0_energy"]'
 )
 
 ...eigenvalues.m_annotations['xml'] = MappingAnnotationModel(
     path='.eigenvalues.array'
 )
 
 ElectronicEigenvalues.spin_channel.m_annotations['xml'] = MappingAnnotationModel(
-    path='.eigenvalues.set.set[?"@comment"=="spin 1"]'
+    path='.eigenvalues.set.set[?comment == "spin 1"]'
 )  # start from Simulation.outputs path
 
 ElectronicEigenvalues.reciprocal_cell.m_annotations['xml'] = MappingAnnotationModel(
-    path=ElectronicEigenvalues.spin_channel.m_annotations.xml
-    + '.set[?"@comment"=="kpoint 1"]'
+    path=ElectronicEigenvalues.spin_channel.m_annotations['xml']
+    + '.set[?comment == "kpoint 1"]'
 )  # TODO not going to work: add conversion to reference
 
 ElectronicEigenvalues.occupation.m_annotations['xml'] = MappingAnnotationModel(
-    path=ElectronicEigenvalues.reciprocal_cell.m_annotations.xml + '.r[0]'
+    path=ElectronicEigenvalues.reciprocal_cell.m_annotations['xml'] + '.r[0]'
 )
 
 ElectronicEigenvalues.value.m_annotations['xml'] = MappingAnnotationModel(
-    path=ElectronicEigenvalues.reciprocal_cell.m_annotations.xml + '.r[1]'
+    path=ElectronicEigenvalues.reciprocal_cell.m_annotations['xml'] + '.r[1]'
 )
 """