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REL: Auto-FOX 0.8.8 #146

Merged
merged 3 commits into from
Nov 13, 2020
Merged

REL: Auto-FOX 0.8.8 #146

merged 3 commits into from
Nov 13, 2020

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BvB93
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@BvB93 BvB93 commented Nov 12, 2020

0.8.8

  • Added recipes for calculating time-resolved angular/radial distribution functions.
  • Various documentation-related updates.
  • The order in wich atom-pair/-triplet based parameters are provided is now irrelevant.
    For example Cd Se and Se Cd are now treated as equivalent, as well as O C H and H C O (but not O H C).
  • Fixed an issue where the ARMC procedure would occasionally crash when writing to the .hdf5 file.

@BvB93 BvB93 added the release The release of a new Auto-FOX version label Nov 12, 2020
@BvB93 BvB93 added this to the 0.8.8 milestone Nov 12, 2020
@BvB93 BvB93 self-assigned this Nov 12, 2020
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codecov bot commented Nov 12, 2020

Codecov Report

Merging #146 (78976b3) into master (12508f3) will not change coverage.
The diff coverage is 100.00%.

Impacted file tree graph

@@           Coverage Diff           @@
##           master     #146   +/-   ##
=======================================
  Coverage   70.24%   70.24%           
=======================================
  Files          58       58           
  Lines        5647     5647           
  Branches      935      935           
=======================================
  Hits         3967     3967           
  Misses       1461     1461           
  Partials      219      219           
Impacted Files Coverage Δ
FOX/__version__.py 100.00% <100.00%> (ø)

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@BvB93 BvB93 marked this pull request as ready for review November 13, 2020 13:07
@BvB93 BvB93 merged commit a33d12a into master Nov 13, 2020
@BvB93 BvB93 deleted the 0.8.8 branch November 13, 2020 13:27
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