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mgp.py: raise ValueError(rebuild_dict, newbound_dict, err_str) #208

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smc-lucky opened this issue Jul 23, 2020 · 1 comment
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mgp.py: raise ValueError(rebuild_dict, newbound_dict, err_str) #208

smc-lucky opened this issue Jul 23, 2020 · 1 comment
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@smc-lucky
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Recently, I try to use FLARE according to the tutorials "on-the-fly training using ASE", But I am in trouble.
My calculated system is "GeTe" (64-atoms structure), I want to get an accurate potential to run MD with LAMMPS.
There are a question:
1. file "/usr/local/lib/python3.6/dist-packages/flare/mgp/mgp.py", line 213, in predict
raise ValueError(rebuild_dict, newbound_dict, err_str)

My part input is as below:
  """
 from flare.ase.calculator import FLARE_Calculator
 flare_calculator = FLARE_Calculator(gp_model,
                                par = True,
                                mgp_model = mgp_model,
                                use_mapping = True)
super_cell.set_calculator(flare_calculator)
"""



I hold a view that my input might be fault. 
My input file is attached. 

flare-research.zip

@YuuuXie
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YuuuXie commented Jul 31, 2020

Fixed in #211 , to be merged

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