The question about a large number of OUTCAR when using dpdata #666
Unanswered
KangBaoBBS
asked this question in
Q&A
Replies: 2 comments 1 reply
-
you may append a dpdata |
Beta Was this translation helpful? Give feedback.
1 reply
-
Btw, DeePMD-kit can process 3000 systems. I once used it to train against 48055 systems. |
Beta Was this translation helpful? Give feedback.
0 replies
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Uh oh!
There was an error while loading. Please reload this page.
-
If I have lots of OUTCAR, can I merge datasets together at the time of dpdata-conversion?
For example, there are 3000 OUTCAR. All the OUTCAR contains 1 frame. When I use dpdata for 3000 OUTCAR, it will be 3000 "deepme_data" folder paths. It is difficult to set them in "input.json" and separate them into "training_data" and "validation_data".
What can I do for the large numbers OUTCAR? Can I combine OUTCARs with the same molecular formula together? I means that the same "type.raw" and "type_map.raw". Or can I use the command "cat OUTCAR1 OUTCAR2 > OUTCAR" to combine OUTCAR with same "type.raw" and "type_map.raw"?
Thank you and Looking forward to your reply.
Beta Was this translation helpful? Give feedback.
All reactions