plot_errorvsdistance.py ValueError

[MES-physics]

I also tried this code, plot_errorvsdistance.py, and got this error:
Please help. I expect the line with 'forces' will fail next too.

Traceback (most recent call last):
File "/home/m/GPUMDcalc/NEPdata/./errorvsdistance.sh", line 26, in
train_data = load_nep('train.xyz')
File "/home/m/NEP-env/lib/python3.9/site-packages/pynep-0.0.1-py3.9-linux-x86_64.egg/pynep/io.py", line 131, in load_nep
n_atoms.append(int(line.split()[0]))
ValueError: invalid literal for int() with base 10: 'Lattice="20.0'

[bigd4]

Can you give the first 10 rows of your train.xyz

[MES-physics]

Here are the first rows.

xxx.txt

[bigd4]

I am not familiar with the xyz format, maybe @Kick-H can help you.

[MES-physics]

Please also show me your regular exyz format used for this?
Thanks

[bigd4]

The example in https://github.com/brucefan1983/GPUMD/blob/master/examples/nep_potentials/PbTe/train/test.xyz can be red

[brucefan1983]

Try this

train_data = load_nep("train.xyz", ftype="exyz")

to tell PyNEP that you are loading extended XYZ file instead of our old trian.in (deprecated for GPUMD) file.

@bigd4 Perhaps it is time to completely change to use extended XYZ file, or at least make it as the default?