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

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nanotech-empa · Dec 17, 2024 · e3eeeea · e3eeeea
1 parent 24ab624
commit e3eeeea
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Showing 3 changed files with 34 additions and 23 deletions.
diff --git a/aiida_nanotech_empa/workflows/cp2k/diag_workchain.py b/aiida_nanotech_empa/workflows/cp2k/diag_workchain.py
@@ -224,13 +224,17 @@ def run_diag_scf(self):
                 input_dict["FORCE_EVAL"]["DFT"]["SCF"].pop("SMEAR")
             input_dict["FORCE_EVAL"]["DFT"]["SCF"]["EPS_SCF"] = "1.0E-1"
             input_dict["FORCE_EVAL"]["DFT"]["SCF"]["OUTER_SCF"]["EPS_SCF"] = "1.0E-1"
-        
+
         # Printing orbitals.
         if "nhomo" in self.ctx.dft_params:
-            input_dict["FORCE_EVAL"]["DFT"]["PRINT"]["MO_CUBES"]["NHOMO"] = self.ctx.dft_params["nhomo"]
+            input_dict["FORCE_EVAL"]["DFT"]["PRINT"]["MO_CUBES"]["NHOMO"] = (
+                self.ctx.dft_params["nhomo"]
+            )
             input_dict["FORCE_EVAL"]["DFT"]["PRINT"]["MO_CUBES"]["STRIDE"] = "2 2 2"
         if "nlumo" in self.ctx.dft_params:
-            input_dict["FORCE_EVAL"]["DFT"]["PRINT"]["MO_CUBES"]["NLUMO"] = self.ctx.dft_params["nlumo"]
+            input_dict["FORCE_EVAL"]["DFT"]["PRINT"]["MO_CUBES"]["NLUMO"] = (
+                self.ctx.dft_params["nlumo"]
+            )
             input_dict["FORCE_EVAL"]["DFT"]["PRINT"]["MO_CUBES"]["STRIDE"] = "2 2 2"
 
         # Setup walltime.

diff --git a/aiida_nanotech_empa/workflows/cp2k/orbitals_workchain.py b/aiida_nanotech_empa/workflows/cp2k/orbitals_workchain.py
@@ -110,25 +110,28 @@ def run_stm(self):
 
         future = self.submit(StmCalculation, **inputs)
         return engine.ToContext(stm=future)
-    
+
     def should_run_cubehandler(self):
         return "cubehandler_code" in self.inputs
-    
+
     def run_cubehandler(self):
         self.report("Running CubeHandler")
         if not common_utils.check_if_calc_ok(self, self.ctx.diag_scf):
             return self.exit_codes.ERROR_TERMINATIONx
 
         _, node = launch_shell_job(
-        self.inputs.cubehandler_code,
-        arguments =  ['shrink', '.', 'out_cubes'],
-        metadata={
-            'options': {'prepend_text': 'conda activate cubehandler', 'use_symlinks':True},
-            'computer': orm.load_computer('daint-gpu'),
-            'label': 'cube-shrink',
+            self.inputs.cubehandler_code,
+            arguments=["shrink", ".", "out_cubes"],
+            metadata={
+                "options": {
+                    "prepend_text": "conda activate cubehandler",
+                    "use_symlinks": True,
+                },
+                "computer": orm.load_computer("daint-gpu"),
+                "label": "cube-shrink",
             },
-        nodes={'remote_previous_job': self.ctx.diag_scf.outputs.remote_folder},
-        outputs=['out_cubes'],
+            nodes={"remote_previous_job": self.ctx.diag_scf.outputs.remote_folder},
+            outputs=["out_cubes"],
         )
         self.ctx.cubehandler_uuid = node.uuid
 
@@ -142,5 +145,7 @@ def finalize(self):
         self.out("retrieved", self.ctx.diag_scf.outputs.retrieved)
         common_utils.add_extras(self.inputs.structure, "surfaces", self.node.uuid)
         if "cubehandler_code" in self.inputs:
-            common_utils.add_extras(self.inputs.structure, "surfaces", self.ctx.cubehandler_uuid)
+            common_utils.add_extras(
+                self.inputs.structure, "surfaces", self.ctx.cubehandler_uuid
+            )
         self.report("Work chain is finished")
diff --git a/examples/plugins/example_use_aiida_shell.py b/examples/plugins/example_use_aiida_shell.py
@@ -4,20 +4,22 @@
 from aiida_shell import launch_shell_job
 
 
-
 def example_cubehander():
     remote_folder = orm.load_node(1216)
     results, node = launch_shell_job(
-        '/users/yaa/miniconda3/envs/cubehandler/bin/cubehandler',
-        arguments =  ['shrink', '.', 'out_cubes'],
+        "/users/yaa/miniconda3/envs/cubehandler/bin/cubehandler",
+        arguments=["shrink", ".", "out_cubes"],
         metadata={
-            'options': {'prepend_text': 'conda activate cubehandler', 'use_symlinks':True},
-            'computer': orm.load_computer('daint-gpu'),
-            'label': 'cube-shrink',
+            "options": {
+                "prepend_text": "conda activate cubehandler",
+                "use_symlinks": True,
             },
-        nodes={'remote_previous_job': remote_folder},
-        outputs=['out_cubes'],
-        )
+            "computer": orm.load_computer("daint-gpu"),
+            "label": "cube-shrink",
+        },
+        nodes={"remote_previous_job": remote_folder},
+        outputs=["out_cubes"],
+    )
     print(results)