GitLab

Add helper module to convert species from element id in periodic table to 0, 1, 2, 3, ... format (#396)

* Init

* fix test

* flake8

* try fix

* Fix stupidity of len(self)

* Simplify triple_by_molecule

* fix

* fix

* fix

* Remove ignite

* remove neurochem-test

* remove cache-aev

* Update utils.py

* Update utils.py

* Update utils.py

* Update utils.py

* remove float32 dtypes from comp6.py

* cached

* typo and comments

* easy to read

* change some names

* fix unit test

* empty line

* fix

* fix

* add docs and add whether include_energies

* docs

* other properties for shuffled dataset

* docs

* dtype for benchmark

* add properties to test

* style

rewrite unittests to completely remove dependency on NeuroChem