I have use dpdata generate box.raw coord.raw, how can I generate energy.npy and force.npy ?

[tonystarkiss]

(base) root@d7f92b70f22c:/data/examples/dpmd_raw# ls
box.raw coord.raw type.raw type_map.raw
(base) root@d7f92b70f22c:/data/examples/dpmd_raw# /data/data/raw/raw_to_set.sh
nframe is 1
nline per set is 2000
will make 1 sets
making set 0 ...
(base) root@d7f92b70f22c:/data/examples/dpmd_raw# ls
box.raw coord.raw set.000 type.raw type_map.raw
(base) root@d7f92b70f22c:/data/examples/dpmd_raw# ll set.000/
total 16
drwxr-xr-x 2 root root 4096 Jul 30 09:32 ./
drwxr-xr-x 3 root root 4096 Jul 30 09:32 ../
-rw-r--r-- 1 root root 164 Jul 30 09:32 box.npy
-rw-r--r-- 1 root root 224 Jul 30 09:32 coord.npy

[njzjz]

You need to provide energy.raw and force.raw.