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FChk: fix units for parsing MO energies #1117

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Merged
merged 2 commits into from
Mar 22, 2022
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@berquist berquist commented Mar 9, 2022

Closes #1068. This also tests for the energy of the first molecular orbital, which would have caught this.

@berquist berquist added this to the v1.7.2 milestone Mar 9, 2022
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codecov bot commented Mar 9, 2022

Codecov Report

Merging #1117 (f12a073) into master (693bd40) will not change coverage.
The diff coverage is 100.00%.

Impacted file tree graph

@@           Coverage Diff           @@
##           master    #1117   +/-   ##
=======================================
  Coverage   79.77%   79.77%           
=======================================
  Files          69       69           
  Lines       13487    13487           
=======================================
  Hits        10759    10759           
  Misses       2728     2728           
Impacted Files Coverage Δ
cclib/parser/fchkparser.py 95.08% <100.00%> (ø)

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@berquist berquist requested review from amandadumi and langner March 20, 2022 20:28
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@amandadumi amandadumi left a comment

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This looks good to me! The test are very nice to have.

@berquist berquist requested a review from shivupa March 22, 2022 12:43
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LGTM too

@langner langner merged commit a3db012 into cclib:master Mar 22, 2022
@berquist berquist deleted the 1068-fchk-units branch March 27, 2022 17:46
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Inconsistent orbital energies from QChem (output vs. fchk)
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