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Improve error reporting for input readers#28

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awvwgk merged 1 commit into
grimme-lab:mainfrom
awvwgk:error-reports
Jan 21, 2022
Merged

Improve error reporting for input readers#28
awvwgk merged 1 commit into
grimme-lab:mainfrom
awvwgk:error-reports

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@awvwgk awvwgk commented Jan 21, 2022 •
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Much improved error messages for users to make input errors easier to spot

Error: Cannot read charges
  --> struc.mol:29:23-25
   |
29 | M  CHG  3   1   1   3   b   2  -1
   |                       ^^^ expected integer value
   |

Error: Cannot read eht entry
  --> struc.coord:18:13-15
   |
18 | $eht charge=one unpaired=0
   |             ^^^ expected integer value
   |

Error: Impossible number of atoms provided
 --> struc.xyz:1:1-2
  |
1 | -3
  | ^^ expected positive integer value
  |

@awvwgk awvwgk changed the title Improve error reporting for readers Improve error reporting for input readers Jan 21, 2022
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codecov Bot commented Jan 21, 2022 •
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Codecov Report

Merging #28 (4b20258) into main (9c17afb) will increase coverage by 3.04%.
The diff coverage is 83.77%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main      #28      +/-   ##
==========================================
+ Coverage   64.43%   67.48%   +3.04%     
==========================================
  Files          56       56              
  Lines        5281     6018     +737     
  Branches     1743     1866     +123     
==========================================
+ Hits         3403     4061     +658     
+ Misses        678      670       -8     
- Partials     1200     1287      +87
Impacted Files Coverage Δ
src/mctc/io/utils.f90 55.47% <35.71%> (-4.71%) ⬇️
src/mctc/io/read/xyz.f90 64.91% <57.14%> (ø)
src/mctc/io/read/turbomole.f90 76.71% <68.57%> (-1.71%) ⬇️
src/mctc/io/read/ctfile.f90 73.50% <71.66%> (+9.50%) ⬆️
src/mctc/io/read/gaussian.f90 68.85% <71.79%> (+35.51%) ⬆️
src/mctc/io/read/aims.f90 58.90% <77.77%> (+0.57%) ⬆️
src/mctc/io/read/pdb.f90 78.94% <85.71%> (+21.50%) ⬆️
test/test_read_gaussian.f90 81.81% <87.50%> (+15.15%) ⬆️
test/test_read_turbomole.f90 81.28% <89.50%> (+3.70%) ⬆️
test/test_read_ctfile.f90 86.43% <95.12%> (+1.64%) ⬆️
... and 7 more

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@awvwgk awvwgk force-pushed the error-reports branch 2 times, most recently from 6866f28 to aa6f38c Compare January 21, 2022 18:34
@awvwgk awvwgk merged commit 7ae8fc4 into grimme-lab:main Jan 21, 2022
@awvwgk awvwgk deleted the error-reports branch January 21, 2022 18:55
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