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Bug Fix for ASE 3.19.1 dependency
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The ASE 3.19.1 MDMin object has nsteps attribute that stops the optimization if self.nsteps exceed the steps arg. Resetting the self.nsteps to 0 fix the problem
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vieri2006 committed Jul 7, 2020
1 parent 5c39705 commit 67f01f8
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1 change: 1 addition & 0 deletions catlearn/optimize/mlmin.py
Original file line number Diff line number Diff line change
Expand Up @@ -282,6 +282,7 @@ def run(self, fmax=0.05, steps=200, kernel='SQE', max_step=0.25,

while ml_converged is False:
ml_opt.run(fmax=fmax*0.90, steps=1)
ml_opt.nsteps = 0
pos_ml = np.array(guess.positions).flatten()
self.list_interesting_points.append(pos_ml)
pos_ml = apply_mask([pos_ml],
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