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Update Turbomole reader #18

Merged
merged 1 commit into from
Aug 5, 2021
Merged

Update Turbomole reader #18

merged 1 commit into from
Aug 5, 2021

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awvwgk
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@awvwgk awvwgk commented Aug 5, 2021

  • do not backspace on unit to allow reading from stdin
  • support eht group in coord format for reading of charge/uhf info

- do not backspace on unit to allow reading from stdin
- support eht group in coord format for reading of charge/uhf info
@awvwgk awvwgk added the enhancement New feature or request label Aug 5, 2021
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codecov bot commented Aug 5, 2021

Codecov Report

Merging #18 (cf73c2e) into main (a2f70b0) will increase coverage by 0.15%.
The diff coverage is 74.15%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main      #18      +/-   ##
==========================================
+ Coverage   64.22%   64.38%   +0.15%     
==========================================
  Files          49       49              
  Lines        4095     4175      +80     
  Branches     1333     1357      +24     
==========================================
+ Hits         2630     2688      +58     
  Misses        553      553              
- Partials      912      934      +22     
Impacted Files Coverage Δ
test/test_read_turbomole.f90 77.58% <73.52%> (-0.84%) ⬇️
src/mctc/io/read/turbomole.f90 78.41% <75.00%> (-1.28%) ⬇️
src/mctc/io/write/turbomole.f90 90.90% <100.00%> (+0.90%) ⬆️

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@awvwgk awvwgk force-pushed the coord branch 2 times, most recently from db00e2b to cf73c2e Compare August 5, 2021 12:54
@awvwgk awvwgk merged commit 9bacac5 into grimme-lab:main Aug 5, 2021
@awvwgk awvwgk deleted the coord branch August 5, 2021 13:03
@awvwgk awvwgk mentioned this pull request Jan 16, 2022
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