Atomwise work

[bdecost]

checking through atomwise training loop and force computation

I think we should probably consolidate around the idea of storing target tensors and output tensors in dictionaries. then we can generate a custom loss function and go back to using ignite, and hopefully remove some of the code complexity

[codecov-commenter]

Codecov Report

Merging #60 (28da4e0) into atomwise (241dcab) will decrease coverage by 0.02%.
The diff coverage is 38.46%.

@@             Coverage Diff              @@
##           atomwise      #60      +/-   ##
============================================
- Coverage     70.56%   70.54%   -0.03%     
============================================
  Files            19       19              
  Lines          2402     2400       -2     
============================================
- Hits           1695     1693       -2     
  Misses          707      707              

Impacted Files	Coverage Δ
alignn/models/alignn_atomwise.py	30.40% <12.50%> (+0.60%)	⬆️
alignn/train.py	59.66% <56.52%> (-0.72%)	⬇️

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