nateharms commented 4 years ago

We were running into issues where the conformer analysis wasn't working 100% on XSEDE. Specifically, calculators were being reused and we're causing issues when trying to find low energy conformers. This PR addresses that.

codecov[bot] commented 4 years ago

Codecov Report

Merging #71 into master will increase coverage by 0.54%. The diff coverage is 76.92%.

@@            Coverage Diff             @@
##           master      #71      +/-   ##
==========================================
+ Coverage   64.12%   64.66%   +0.54%     
==========================================
  Files          27       27              
  Lines        4621     4641      +20     
==========================================
+ Hits         2963     3001      +38     
+ Misses       1658     1640      -18

Impacted Files	Coverage Δ
autotst/conformer/systematic.py	`74.50% <70.00%> (+13.29%)`	:arrow_up:
autotst/conformer/systematic_test.py	`96.96% <100.00%> (+0.30%)`	:arrow_up:
autotst/reaction.py	`79.66% <0.00%> (-0.43%)`	:arrow_down:

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nateharms commented 4 years ago

@davidfarinajr or @skrsna can one of y'all look through this and merge it in?

nateharms commented 4 years ago

Merging this in because it's passing everything and @skrsna's comments have been addressed

ReactionMechanismGenerator / AutoTST

Reworked Conformer Analysis for XSEDE #71

Codecov Report