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grimme-lab / mctc-lib

Modular computation tool chain library
https://grimme-lab.github.io/mctc-lib
Apache License 2.0
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Allow reading of dot-files from input file directory #39

Closed awvwgk closed 2 years ago

awvwgk commented 2 years ago

cc @hoelzerC

Allows reading .CHRG and .UHF from directory of input file (not the current working directory).

New error message from command-line driver for invalid input.

Error: Cannot read value from file
 --> ./.CHRG:1:1-2
  |
1 | AB
  | ^^ expected integer value
  |
Error: Cannot read value from file
 --> ./.CHRG:1:1
  |
1 | 
  | ^ expected integer value
  |

New option to ignore .CHRG and .UHF with --ignore-dot-files.

codecov[bot] commented 2 years ago

Codecov Report

Merging #39 (91fffc1) into main (ee322b1) will decrease coverage by 0.39%. The diff coverage is 0.00%.

@@            Coverage Diff             @@
##             main      #39      +/-   ##
==========================================
- Coverage   70.27%   69.88%   -0.40%     
==========================================
  Files          60       60              
  Lines        7569     7610      +41     
  Branches     2207     2227      +20     
==========================================
- Hits         5319     5318       -1     
- Misses        693      735      +42     
  Partials     1557     1557
Impacted Files Coverage Δ
app/main.f90 0.00% <0.00%> (ø)
src/mctc/io/read.f90 50.00% <0.00%> (-1.36%) :arrow_down:

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