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yilinyang1 / NN-ensemble-relaxer

Local geometry optimizer for molecules and crystals based on active learning with neural network ensemble
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demonstration problem #1

Closed ghost closed 1 year ago

ghost commented 2 years ago

Good time of a day! When I try to run the example provided in demostration.ipynb, I get 'list index out of range' (after 'relaxed_db =...'). I do not understand, what is going on

yilinyang1 commented 2 years ago

It is because the temporary db files from previous code running are not cleaned. You may try to delete the directory "AuPd-nano-test" before each time you run the demonstration.ipynb.