Back to opt.converged(None) for wfl.generate.optimize, since PreconLBFGS supports that but doesn't fully support irun

Author: bernstei

wfl/generate/optimize.py

@@ -159,11 +159,9 @@ def process_step():
 
         # preliminary value
         final_status = 'unconverged'
-        is_converged = False
 
         try:
-            for is_converged in opt.irun(fmax=fmax, smax=smax, steps=steps):
-                pass
+            opt.run(fmax=fmax, smax=smax, steps=steps)
         except Exception as exc:
             # label actual failed optimizations
             # when this happens, the atomic config somehow ends up with a 6-vector stress, which can't be
@@ -186,8 +184,9 @@ def process_step():
 
         # as of 3.26 converged() requires a gradient, but for PreconLBFGS it's not used
         # See https://gitlab.com/ase/ase/-/issues/1744
-        # use Optimizer.irun instead, since it returns converged status
-        if is_converged:
+        # would like to use Optimizer.irun instead, since it returns converged status, but
+        # not supported for PreconLBFGS
+        if opt.converged(None):
             final_status = 'converged'
 
         traj[-1].info['optimize_config_type'] = f'optimize_last_{final_status}'