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Hi again,
I tried to run plot_calcefs.py with my NEP datafiles, and the following error occurs:
f2.append(i.info['forces'].reshape(-1))
KeyError: 'forces'
Can you enlighten me please? My f…
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Is it possible to enable OpenMP parallel computing in NEP_CPU? This may speed up the computation in some use cases. Thanks in advance!
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Dear developers for NEP potential:
Hi, when I tried to develop a machine-learned potential using NEP, I noticed that the training RMSE in the loss.out does not agree with back calculations done fro…
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When attempting to load an ASE calculator for a particular water model, I get the following error:
```
In [1]: from pynep.calculate import NEP
In [2]: calc = NEP('nep.txt')
-------------------…
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This is a must-have sooner or later. Might be contributed by someone.