Problem with training a non-periodic system

[dgg95223]

Greeting,
I am trying to train a non-periodic system. Following the instruction on documentation page, I included an empty file named 'nopbc' instead of a 'box.raw' file. But I failed to get correct outputs. Until I added 'box.raw' to the path, the binary data files were successfully generated. The outputs are shown below:

(venv) (base) dgg95223@Deng-PC:/mnt/e/work/ML_PES_CdSe/ML_QC_geo_opt/data$ ~/deepmd/deepmd-kit/data/raw/raw_to_set.sh 1
cat: box.raw: No such file or directory
nframe is 0
nline per set is 1
split: cannot open 'box.raw' for reading: No such file or directory
will make 0 sets
(venv) (base) dgg95223@Deng-PC:/mnt/e/work/ML_PES_CdSe/ML_QC_geo_opt/data$ rm *raw000
(venv) (base) dgg95223@Deng-PC:/mnt/e/work/ML_PES_CdSe/ML_QC_geo_opt/data$ cp ../box.raw .
(venv) (base) dgg95223@Deng-PC:/mnt/e/work/ML_PES_CdSe/ML_QC_geo_opt/data$ ~/deepmd/deepmd-kit/data/raw/raw_to_set.sh 1
nframe is 1
nline per set is 1
will make 1 sets
making set 0 ...
(venv) (base) dgg95223@Deng-PC:/mnt/e/work/ML_PES_CdSe/ML_QC_geo_opt/data$ ls
box.raw  coord.raw  energy.raw  force.raw  nopbc  set.000  type_amp.raw  type.raw

Does it mean that a 'box.raw' file is always necessary? Or is it a bug?

[njzjz]

This script is out of maintenance. Use dpdata instead.