Ruff formatting

Author: JMorado

environment_emle_aev.yaml

@@ -226,7 +226,7 @@ def plot_dihedrals(
 
     legend_labels = []
     for idx, dihedral in enumerate(universe.dihedrals):
-        label = f'Dihedral_{",".join(list(dihedral.atoms.names))}'
+        label = f"Dihedral_{','.join(list(dihedral.atoms.names))}"
         plt.hist(dihedral_angles[:, idx], bins=50, density=True, alpha=0.5, label=label)
         legend_labels.append(label)
 
@@ -246,7 +246,7 @@ def plot_dihedrals(
 
     # Extract the dihedral angle data for one dihedral
     for idx, dihedral in enumerate(universe.dihedrals):
-        label = f'Dihedral_{",".join(list(dihedral.atoms.names))}'
+        label = f"Dihedral_{','.join(list(dihedral.atoms.names))}"
         # first part is the frames (rows), second part is the dihedral index (column)
         dihedral_data = R.angles[:, idx]
 

examples/additional_scripts/analysis.py

@@ -10,6 +10,7 @@
 
 Authors: Joao Morado
 """
+
 if __name__ == "__main__":
     import numpy as np
     import openff.units as offunit

examples/openff_strategy/benzene_mm_sol_openff.py

@@ -8,6 +8,7 @@
 
 Authors: Joao Morado
 """
+
 if __name__ == "__main__":
     import numpy as np
 

examples/sire_strategy/benzene_ml_mm_gas.py

@@ -10,6 +10,7 @@
 
 Authors: Joao Morado
 """
+
 if __name__ == "__main__":
     import numpy as np
 

examples/sire_strategy/benzene_ml_mm_sol_emle.py

@@ -10,6 +10,7 @@
 
 Authors: Joao Morado
 """
+
 if __name__ == "__main__":
     import numpy as np
 

examples/sire_strategy/benzene_mm_sol.py

@@ -16,6 +16,7 @@
 
 Authors: Joao Morado
 """
+
 if __name__ == "__main__":
     import numpy as np