Revert "refactor convergence target schema"

Author: JFRudzinski

src/nomad_simulation_parsers/parsers/abinit/parser.py

@@ -17,10 +17,6 @@
     MolecularDynamics,
     SinglePoint,
 )
-from nomad_simulations.schema_packages.workflow.general import (
-    EnergyConvergenceTarget,
-    ForceConvergenceTarget,
-)
 from nomad_simulations.schema_packages.workflow.geometry_optimization import (
     GeometryOptimization,
     GeometryOptimizationMethod,
@@ -583,23 +579,29 @@ def get_bandstructures(
                 bandstructures[n]['occupations'] = occ
 
         return bandstructures
-
+    
     def get_geometry_convergence(self):
+        # TODO Add `is_reached` when it is parsed correctly
         # TODO consider to do this for each dataset and not only the first one
-        tolmxde = self.get_input_var('tolmxde', n_dataset=1, default=0.0, scalar=True)
-        tolmxf = self.get_input_var(
-            name='tolmxf', n_dataset=1, default=0.0, scalar=True
-        )
-
         return [
-            EnergyConvergenceTarget(
-                threshold=tolmxde,
-                threshold_type='relative',
-            ),
-            ForceConvergenceTarget(
-                threshold=tolmxf,
-                threshold_type='maximum',
-            ),
+            {
+                'convergence_parameter_name': 'energy',
+                'threshold_type' : 'relative',
+                'convergence_threshold_unit' : 'hartree',
+                'convergence_threshold' : self.get_input_var('tolmxde', 
+                                                             n_dataset=1, 
+                                                             default=0.0, 
+                                                             scalar=True),
+            },
+            {
+                'convergence_parameter_name': 'force',
+                'threshold_type' : 'maximum',
+                'convergence_threshold_unit' : 'hartree/bohr',
+                'convergence_threshold' : self.get_input_var(name='tolmxf', 
+                                                             n_dataset=1, 
+                                                             default=0.0, 
+                                                             scalar=True),
+            }
         ]
 
 

src/nomad_simulation_parsers/parsers/ams/file_parser.py

@@ -305,14 +305,12 @@ def to_band_energy_ranges(val_in):
                         Quantity(
                             'points',
                             rf'No\. +Sym\..+\s+\-+((?:\d+ +\d+ +{RE_FLOAT}.+\s+)+)',
-                            str_operation=lambda x: (
-                                np.transpose(
-                                    np.array(
-                                        [v.split() for v in x.strip().splitlines()],
-                                        np.float64,
-                                    )
-                                )[2:5].T
-                            ),
+                            str_operation=lambda x: np.transpose(
+                                np.array(
+                                    [v.split() for v in x.strip().splitlines()],
+                                    np.float64,
+                                )
+                            )[2:5].T,
                         ),
                     ]
                 ),
@@ -825,16 +823,11 @@ def to_band_energy_ranges(val_in):
                     'dipole_moment',
                     rf'direction +dipole.+\s+\=+\s+((?:\w+ +{RE_FLOAT}.+\s+)+)',
                     str_operation=lambda x: (
-                        (
-                            [
-                                float(v.strip().split()[2])
-                                for v in x.strip().splitlines()
-                            ]
-                            * ureg.debye
-                        )
-                        .to('C * m')
-                        .magnitude
-                    ),
+                        [float(v.strip().split()[2]) for v in x.strip().splitlines()]
+                        * ureg.debye
+                    )
+                    .to('C * m')
+                    .magnitude,
                 ),
                 Quantity(
                     'band_energy_ranges',

src/nomad_simulation_parsers/parsers/exciting/info_parser.py

@@ -549,7 +549,7 @@ def init_quantities(self):
                             repeats=False,
                             dtype=float,
                             unit=ureg.hartree / ureg.bohr,
-                        ),
+                        )
                     ]
                 ),
                 repeats=False,
@@ -688,4 +688,4 @@ def get_initialization_parameter(self, key, default=None):
     def has_geometry_optimization(self) -> bool:
         if self.get('structure_optimization', None) is not None:
             return True
-        return False
+        return False