atomistic-machine-learning / schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems
Other
774 stars 214 forks source link

fixed device (cpu) in qm9 tutorial #621

Closed jnsLs closed 6 months ago

jnsLs commented 6 months ago

the tutorial would return an error in the inference part in case the model has been trained on a cuda device. Now the device for inference is fixed to cpu

PRs with notebooks are usually very cluttered. I cleared all the outputs to avoid this in the future.