Jon/feature/auto sweep #174
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Codecov Report
@@ Coverage Diff @@
## development #174 +/- ##
===============================================
+ Coverage 60.38% 60.64% +0.26%
===============================================
Files 35 35
Lines 7830 7897 +67
===============================================
+ Hits 4728 4789 +61
- Misses 3102 3108 +6
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stevetorr
reviewed
May 19, 2020
stevetorr
reviewed
May 19, 2020
stevetorr
reviewed
May 19, 2020
stevetorr
reviewed
May 19, 2020
|
Penny for your thoughts on the comments above, but otherwise, looks good! Appreciate you keeping everyone Pep8-honest as always. This also might be a good PR to squash when you merge since it very tidily adds one feature. |
stevetorr
approved these changes
May 19, 2020
stevetorr
approved these changes
May 20, 2020
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These changes automatically set the "sweep" value during the construction of atomic environments; this allows the user to choose any cutoff radius, regardless of the size of the structure. This is expected to be useful for small non-cubic structures, where it's not obvious a priori how large the supercell should be when constructing environments.