Commit dd3bfeca authored by Malthe Kjær Bisbo's avatar Malthe Kjær Bisbo
Browse files

fixed missing BFGS to work for both new and old ASE versions

parent fa8a3243
......@@ -772,7 +772,15 @@ class GOFEE():
self.relax_dict[idx_relax] = dyn
a0 = dyn.atoms.copy()
self.relax_dict[len(self.gpr.memory.energies)] = dyn = self.Fmax_lim, steps=dyn.nsteps+1)
# In newer ASE versions Optimizer object, the run loop iterates over
# self.nsteps, and does not reset it each time .run() is called.
steps = dyn.nsteps+1
# In older ASE versions, the method iterates over the
# non-atribute variable step. step is set =0 each time .run() is called.
steps = 1 = self.Fmax_lim, steps=steps)
a = dyn.atoms
E = a.get_potential_energy()
F = a.get_forces()
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment