GitLab

* outlier removal process fixed

* remove outlier energies if exist

* Update nnp_training to have identical setup to NC

* fix

* add LR decay scheduler for both optimizers

* fix

* update example files

* fix

* fix

* Update nnp_training to have identical setup to NC

* fix

* add LR decay scheduler for both optimizers

* fix

* Port to torch.bool data type where it should be

* more

* more

* fix snoop

* hopefully fixed

* fix ignite

* remove snoop

* flake8

* using least-squares to compute atomic self energies from the dataset

* self atomic energy calculation in the example training file

Being 1 does not work well

Add AdamW optimizer, Add docs of nnp training to train a real ANI-1x model, remove h5py and ignite from dependencies, rename MAEMetric -> MaxAEMetric, use torch.utils.tensorboard to replace tensorboardX (#224)

* add ANI model zoo

* Update cache_aev.py

Set timeout for CI builds, increase print freq for ase example