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@Albkat Albkat commented Mar 7, 2023

to fix the EIn format reader

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
@Albkat Albkat requested a review from MtoLStoN March 7, 2023 15:11
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codecov bot commented Mar 7, 2023

Codecov Report

Merging #59 (6ed01de) into main (cc30341) will not change coverage.
The diff coverage is 100.00%.

@@           Coverage Diff           @@
##             main      #59   +/-   ##
=======================================
  Coverage   69.86%   69.86%           
=======================================
  Files          64       64           
  Lines        8562     8562           
  Branches     2546     2546           
=======================================
  Hits         5982     5982           
  Misses        784      784           
  Partials     1796     1796           
Impacted Files Coverage Δ
src/mctc/io/read/gaussian.f90 68.85% <100.00%> (ø)

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@awvwgk awvwgk left a comment

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Good catch. Could we add a regression test for this as well?

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Perfect, thank you, this should also fix grimme-lab/xtb#773.

@Albkat Albkat merged commit 6ed01de into grimme-lab:main Mar 7, 2023
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Albkat commented Mar 7, 2023

Good catch. Could we add a regression test for this as well?

I added new checks for this but accidentally pushed it to the central repo.
You could check it here: 305eb7a

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3 participants