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

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merged 5 commits into from
Nov 20, 2019

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zasdfgbnm
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@zasdfgbnm zasdfgbnm commented Nov 20, 2019

This also includes some cleanups.
With this PR, users still need to manually add SpeciesConverter to their pipeline. Support for torchani.models will be added in later PR.

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@farhadrgh This is ready

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LGTM

@farhadrgh farhadrgh merged commit 66c3743 into master Nov 20, 2019
@farhadrgh farhadrgh deleted the periodic-table branch November 20, 2019 23:31
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