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Ideally looking at some interface like the MACECalculator that would let me pass much larger batches of structures at a time such that I can do analysis of large dataset within colab. In principal I can do the io and then use the CLI from within colab but it would be nicer to have a scripting interface or example of such an interface if already implemented! |
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Answered by
davkovacs
Dec 7, 2023
Replies: 1 comment
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Hi! Isn’t the eval_configs.py what you are looking for? I think it is probably easiest to use that. It should work in colab. |
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Answer selected by
CompRhys
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Hi! Isn’t the eval_configs.py what you are looking for? I think it is probably easiest to use that. It should work in colab.