GitLab

* Specify dtype for species

For some reason, sometimes species are constructed as int tensors instead of long tensors, this is wrong and should be fixed

* Update __init__.py

* add possibility to use custom padding

* Add padding_dict to actual function

* Simplify arguments and fix docs

* typo

* document species_indices

* Improve documentation

* More documentation for data

* More clearly specify behaviour of SpeciesConverter

* improve docs for SpeciesConverter

* flake8

* Add order recommendation to ChemicalSymbolsToInts

* Fix examples where species_to_tensor is used wrong

* Fix argument

* Add possibility of sorting in different order to subtract_self_energies

* make species_to_indices behave the same as subtract_self_energies

* Revert "make species_to_indices behave the same as subtract_self_energies"

This reverts commit a415df29bd6e270f3225f0b6721b3c873aeed40e.

* Fix examples

* make species_to_indices behave the same whithout breaking API

* Improve documentation to reflect correct usage

* Fix typos in docstring

* some more docstring issues

* more docstring

* Fix error in species_to_indices

* cleanup

* move forces to additional_properties

* fix typo

* Improve new dataset API

* Improve more on new dataset API

* fix

* fix reentrance

* Allow all intermediate state of transformation to be reentered

* Add length inference

* fix

* split by ratio

* add dataloader example

* add test for data loader

* Remove everything about chunking

* aev.py

* neurochem trainer

* training-benchmark-nsys-profile.py

* fix eval

* training-benchmark.py

* nnp_training.py

* flake8

* nnp_training_force.py

* fix dtype of species

* fix

* flake8

* requires_grad_

* git ignore

* fix

* original

* fix

* fix

* fix

* fix

* save

* save

* save

* save

* save

* save

* save

* save

* save

* collate

* fix

* save

* fix

* save

* save

* fix

* save

* fix

* fix

* no len

* float

* save

* save

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* save

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* fix

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* save

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* save

* fix

* fix

* fix

* fix mypy

* don't remove outliers

* save

* save

* save

* fix

* flake8

* save

* fix

* flake8

* docs

* more docs

* fix test_data

* remove test_data_new

* fix

* Remove deprecated API and add a docstring to PaddedBatchChunkDataset

* Remove reference to deprecated API

* Added PaddedBatchChunkDataset to docs

* remove unused warnings

* Remove AEV cacher

* more

* more

* more

* flake8

* further cleanup

* outlier removal process fixed

* remove outlier energies if exist

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

* more

* more

* fix snoop

* hopefully fixed

* fix ignite

* remove snoop

* flake8