GitLab

* Add force constants, reduced masses and normalized normal modes to vibrational analysis

* Formatting to make flake8 happy

* Improvements on docs

* Add tips

* add example to customize JIT models

* cleanup

* fix list

* Update jit.py

* Support  periodic table Indexing in builtin models

* flake8

* more

* fix

* fix cuda

* Allow passing pbc and cell to sequential

* revert

* Simplify ase interface

* fix

* fix

* fix

* flake8

* Update ase.py

* fix

* Use namedtuple to improve API

* improve

* Remove ignite

* remove neurochem-test

* remove cache-aev

* Move unittest check to GitHub Actions

Tests are parallelized

* Delete tests.yml

* Update setup.py

* Create test_requirements.txt

* Update unittest.yml

* Update unittest.yml

* Update README.md

* Delete install_dependencies.sh

* Delete install_dependencies_python2.sh

* Update unittest.yml

* split

* split

* fix

* fix

* -v

* more

* more

* fix

* fix

* flake8

* transform

* reduce testBenzeneMD

* version

* reduce number of epoches

* further reduce time

* Update docs.yml

* 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