CHGNet training crash while importing json data that is converted from VASP AIMD. #150
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Can you please check whether the structures and labels in the parsed json file is valid? |
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This has been further addressed in 6408de5 |
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I hope to conduct a test to train my own VASP AIMD data with or without pre-trained data. As a first step, I performed conversion of VASP AIMD to json file using pymatgen, same way as the "fine_tuning" example:
Then I used result json file to training, following the fine tuning example script:
But now I see the error:
Just in case, I also tried json file that has been converted from the same VASP AIMD data using ASE, but this time, CHGNet printed different error. (One thing to note is that the format of json file converted by ASE is different from json file converted by pymatgen.)
It seems that converted json file is the problem but I don't know what is wrong. Am I missing something during VASP AIMD data conversion or set up the training?
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Just in case to add, I even tried to download the CHGNet source code using git clone and performed pip install, yet the same thing happens. So far, when I compile CHGNet, I used virtual environment with python 3.9. Should I need to try manualy compile specific version of pytorch? Our cluster have several version of Cuda but I loaded Cuda 11.8 when I compile CHGNet.
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