No Nitrides for lanthanides anymore drop the _N_ECUT (#243)

* No Nitrides for lanthanides anymore drop the _N_ECUT

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

Author: unkcpz

src/aiida_sssp_workflow/workflows/convergence/cohesive_energy.py

@@ -189,7 +189,7 @@ def compute_xy(
 
     reference_node = orm.load_node(report.reference.uuid)
     output_parameters_r: orm.Dict = reference_node.outputs.output_parameters
-    y_ref = output_parameters_r['cohesive_energy_per_atom']
+    y_ref = output_parameters_r["cohesive_energy_per_atom"]
 
     xs = []
     ys = []
@@ -198,24 +198,25 @@ def compute_xy(
         if node_point.exit_status != 0:
             # TODO: log to a warning file for where the node is not finished_okay
             continue
-        
+
         x = node_point.wavefunction_cutoff
         xs.append(x)
 
         node = orm.load_node(node_point.uuid)
         output_parameters_p: orm.Dict = node.outputs.output_parameters
 
-        y = (output_parameters_p['cohesive_energy_per_atom'] - y_ref) / y_ref * 100
+        y = (output_parameters_p["cohesive_energy_per_atom"] - y_ref) / y_ref * 100
         ys.append(y)
-        ys_cohesive_energy_per_atom.append(output_parameters_p['cohesive_energy_per_atom'])
+        ys_cohesive_energy_per_atom.append(
+            output_parameters_p["cohesive_energy_per_atom"]
+        )
 
     return {
-        'xs': xs,
-        'ys': ys,
-        'ys_relative_diff': ys,
-        'ys_cohesive_energy_per_atom': ys_cohesive_energy_per_atom,
-        'metadata': {
-            'unit': '%',
-        }
+        "xs": xs,
+        "ys": ys,
+        "ys_relative_diff": ys,
+        "ys_cohesive_energy_per_atom": ys_cohesive_energy_per_atom,
+        "metadata": {
+            "unit": "%",
+        },
     }
-

src/aiida_sssp_workflow/workflows/transferability/__init__.py

@@ -106,8 +106,8 @@ def _get_pw_cutoff(
             ecutwfc = max(ecutwfc, o_ecutwfc)
             ecutrho = max(ecutrho, o_ecutrho)
 
-        if "N" in elements:
-            ecutwfc = max(ecutwfc, self._N_ECUTWFC)
-            ecutrho = max(ecutrho, self._N_ECUTRHO)
+        # if "N" in elements:
+        #     ecutwfc = max(ecutwfc, self._N_ECUTWFC)
+        #     ecutrho = max(ecutrho, self._N_ECUTRHO)
 
         return ecutwfc, ecutrho

src/aiida_sssp_workflow/workflows/transferability/eos.py

@@ -472,7 +472,9 @@ def extract_eos(
             continue
 
         raw_eos[k] = point_node.outputs.eos.output_volume_energy.get_dict()
-        birch_murnaghan_fit[k] = point_node.outputs.eos.output_birch_murnaghan_fit.get_dict()
+        birch_murnaghan_fit[k] = (
+            point_node.outputs.eos.output_birch_murnaghan_fit.get_dict()
+        )
         metric_dict[k] = point_node.outputs.output_parameters.get_dict()
 
     return raw_eos, birch_murnaghan_fit, metric_dict