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_make_full_featurelist https://github.com/Nanco-L/SIMPLE-NN/blob/8acf48e90ecc072030417c4586d1362f145e55e1/simple_nn/utils/__init__.py#L63
The difference between use_idx == True and False is the existence of idx_list.
But in the case of use_idx == True, idx_list is not generated. This is the missing part.
In the case of use_idx == False, one can find the value of idx_list. idx_list[jtem].append([i]*tmp_data['N'][jtem]) i is the arbitrary structure index (1 for the 1st pickle file, 2 for the 2nd pickle file, etc)
But in current status of refactored code, this part is not needed.
uniform_gas scale
I do not exactly know about the uniform gas scale method.
But in the code, symmetry function parameters are used.
Thus, we keep this part as we talked about today (210512) and change it if generalization is required.
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Answer to the question from @hswoo369.
_make_full_featurelist
https://github.com/Nanco-L/SIMPLE-NN/blob/8acf48e90ecc072030417c4586d1362f145e55e1/simple_nn/utils/__init__.py#L63
The difference between
use_idx == True
andFalse
is the existence ofidx_list
.But in the case of
use_idx == True
,idx_list
is not generated. This is the missing part.In the case of
use_idx == False
, one can find the value ofidx_list
.idx_list[jtem].append([i]*tmp_data['N'][jtem])
i
is the arbitrary structure index (1 for the 1st pickle file, 2 for the 2nd pickle file, etc)But in current status of refactored code, this part is not needed.
uniform_gas scale
I do not exactly know about the uniform gas scale method.
But in the code, symmetry function parameters are used.
Thus, we keep this part as we talked about today (210512) and change it if generalization is required.
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