rename library v2 - Githubissues

luigibonati / mlcolvar

A unified framework for machine learning collective variables for enhanced sampling simulations

MIT License

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rename library v2 #49

Closed luigibonati closed 1 year ago

luigibonati commented 1 year ago

Description

renaming library, lightning and other stuff

codecov[bot] commented 1 year ago

Codecov Report

Merging #49 (5d76373) into lightning (f5a7b2f) will not change coverage. The diff coverage is 0.00%.

luigibonati commented 1 year ago

List of changes:

mlcvs --> mlcolvar
pytorch_lightning --> lightning
import lightning as pl --> import lightning (and pl. --> lightning.)
lightning.callbacks --> lightning.pytorch.callbacks
lightning.loggers --> lightning.pytorch.loggers

luigibonati commented 1 year ago

Both the mlcolvar/tests/test_cvs_multitask_multitask.py and DeepTDA notebook fail for tensors on different devices (in local, by default GPU is used if available)

luigibonati commented 1 year ago

@EnricoTrizio I think the tests are failing on GPU when TDA loss is used:

# compute loss function contributes for class i
>           loss_centers[i] = alpha*(mu - target_centers[i]).pow(2)
E           RuntimeError: Expected all tensors to be on the same device, but found at least two devices, cuda:0 and cpu!

luigibonati commented 1 year ago

@andrrizzi @EnricoTrizio I am merging this. Note that you might have to reinstall the library The last thing which needs to be changed is the repo name (and then also read the docs)