chore: do not use timeout if we just do a cache lookup

cheminfo-py · Oct 5, 2021 · c7d4881 · c7d4881
1 parent f49481f
commit c7d4881
Showing 1 changed file with 14 additions and 2 deletions.
diff --git a/xtbservice/ir.py b/xtbservice/ir.py
@@ -67,7 +67,11 @@ def run_xtb_ir(
         ]
 
         mode_info, has_imaginary, has_large_imaginary = compile_modes_info(
-            ir, linear, displacement_alignments, bond_displacements, bonds,
+            ir,
+            linear,
+            displacement_alignments,
+            bond_displacements,
+            bonds,
         )
         result = IRResult(
             wavenumbers=list(spectrum[0]),
@@ -270,7 +274,15 @@ def get_displacement_xyz_for_mode(ir, frequencies, symbols, n):
     for i, pos in enumerate(ir.atoms.positions):
         xyz_file.append(
             "%2s %12.5f %12.5f %12.5f %12.5f %12.5f %12.5f\n"
-            % (symbols[i], pos[0], pos[1], pos[2], mode[i, 0], mode[i, 1], mode[i, 2],)
+            % (
+                symbols[i],
+                pos[0],
+                pos[1],
+                pos[2],
+                mode[i, 0],
+                mode[i, 1],
+                mode[i, 2],
+            )
         )
 
     xyz_file_string = "".join(xyz_file)