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the number of atomic species in the training set does not match the species in the trained model

Open wangyi01 opened this issue 1 year ago • 2 comments

Summary

I wrote a script following this example, but encountered a problem where the number of atomic species in the training set does not match the species in the trained model."

This example

https://github.com/deepmodeling/deepmd-kit/blob/master/doc/train/finetuning.md

wangyi01 avatar Apr 24 '24 11:04 wangyi01

wecom-temp-138509-42dec86cd1008464da0b5ed33d96e912

wangyi01 avatar Apr 24 '24 11:04 wangyi01

train-2.json

wangyi01 avatar Apr 24 '24 11:04 wangyi01

I've tried v2.2.1(the same image reported) and v2.2.7, using the same model OC_10M.pb to finetune on the examples/water/se_atten/input.json, and they both work well.

And I also tried simply change the type_map to ['H', 'O'] and training data in train-2.json attached here, to doing finetune as well, they aslo work well.

Please check the data and maybe try to first directly finetune using examples/water/se_atten/input.json with command dp train input.json --finetune OC_10M.pb. If it still raises error, please attach a more reproducable data and input file.

iProzd avatar May 10 '24 03:05 iProzd