black formatting

pyiron · Sep 11, 2023 · ba59ab2 · ba59ab2
1 parent 2cef9b8
commit ba59ab2
Showing 1 changed file with 18 additions and 18 deletions.
diff --git a/atomistics/calculators/siesta_ase/calculator.py b/atomistics/calculators/siesta_ase/calculator.py
@@ -6,15 +6,15 @@
 
 def get_potential_energy_from_siesta(
     structure,
-    label='siesta',
-    xc='PBE',
+    label="siesta",
+    xc="PBE",
     mesh_cutoff=200 * Ry,
     energy_shift=0.01 * Ry,
-    basis_set='DZ',
+    basis_set="DZ",
     kpts=(5, 5, 5),
-    fdf_arguments={'DM.MixingWeight': 0.1, 'MaxSCFIterations': 100},
-    pseudo_path=os.path.abspath('.'),
-    pseudo_qualifier='',
+    fdf_arguments={"DM.MixingWeight": 0.1, "MaxSCFIterations": 100},
+    pseudo_path=os.path.abspath("."),
+    pseudo_qualifier="",
 ):
     structure.calc = Siesta(
         label=label,
@@ -32,15 +32,15 @@ def get_potential_energy_from_siesta(
 
 def get_forces_from_siesta(
     structure,
-    label='siesta',
-    xc='PBE',
+    label="siesta",
+    xc="PBE",
     mesh_cutoff=200 * Ry,
     energy_shift=0.01 * Ry,
-    basis_set='DZ',
+    basis_set="DZ",
     kpts=(5, 5, 5),
-    fdf_arguments={'DM.MixingWeight': 0.1, 'MaxSCFIterations': 100},
-    pseudo_path=os.path.abspath('.'),
-    pseudo_qualifier='',
+    fdf_arguments={"DM.MixingWeight": 0.1, "MaxSCFIterations": 100},
+    pseudo_path=os.path.abspath("."),
+    pseudo_qualifier="",
 ):
     structure.calc = Siesta(
         label=label,
@@ -58,15 +58,15 @@ def get_forces_from_siesta(
 
 def evaluate_with_siesta(
     task_dict,
-    label='siesta',
-    xc='PBE',
+    label="siesta",
+    xc="PBE",
     mesh_cutoff=200 * Ry,
     energy_shift=0.01 * Ry,
-    basis_set='DZ',
+    basis_set="DZ",
     kpts=(5, 5, 5),
-    fdf_arguments={'DM.MixingWeight': 0.1, 'MaxSCFIterations': 100},
-    pseudo_path=os.path.abspath('.'),
-    pseudo_qualifier='',
+    fdf_arguments={"DM.MixingWeight": 0.1, "MaxSCFIterations": 100},
+    pseudo_path=os.path.abspath("."),
+    pseudo_qualifier="",
 ):
     result_dict = {}
     if "calc_energy" in task_dict.keys():