Merge remote-tracking branch 'origin/schema_update_convergence_targets-JFR' into schema_update_convergence_targets

Author: JFRudzinski

src/nomad_simulation_parsers/parsers/abinit/parser.py

@@ -17,6 +17,10 @@
     MolecularDynamics,
     SinglePoint,
 )
+from nomad_simulations.schema_packages.workflow.general import (
+    EnergyConvergenceTarget,
+    ForceConvergenceTarget,
+)
 from nomad_simulations.schema_packages.workflow.geometry_optimization import (
     GeometryOptimization,
     GeometryOptimizationMethod,
@@ -579,29 +583,23 @@ 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 [
-            {
-                '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),
-            }
+            EnergyConvergenceTarget(
+                threshold=tolmxde,
+                threshold_type='relative',
+            ),
+            ForceConvergenceTarget(
+                threshold=tolmxf,
+                threshold_type='maximum',
+            ),
         ]
 
 

src/nomad_simulation_parsers/parsers/ams/file_parser.py

@@ -305,12 +305,14 @@ 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
+                            ),
                         ),
                     ]
                 ),
@@ -823,11 +825,16 @@ 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