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Add fix for reading poscar reading#64

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awvwgk merged 2 commits intogrimme-lab:mainfrom
awvwgk:poscar
Aug 1, 2024
Merged

Add fix for reading poscar reading#64
awvwgk merged 2 commits intogrimme-lab:mainfrom
awvwgk:poscar

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@awvwgk awvwgk commented Jul 28, 2024

Closes #60
Closes dftd4/dftd4#207

@awvwgk awvwgk added the bug Something isn't working label Jul 28, 2024
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codecov bot commented Aug 1, 2024

Codecov Report

Attention: Patch coverage is 58.33333% with 10 lines in your changes missing coverage. Please review.

Project coverage is 69.78%. Comparing base (77f65c6) to head (6ff2c52).
Report is 1 commits behind head on main.

Files Patch % Lines
test/test_read_vasp.f90 66.66% 0 Missing and 7 partials ⚠️
src/mctc/io/read/vasp.f90 0.00% 0 Missing and 3 partials ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main      #64      +/-   ##
==========================================
- Coverage   69.79%   69.78%   -0.01%     
==========================================
  Files          64       64              
  Lines        8618     8639      +21     
  Branches     2579     2586       +7     
==========================================
+ Hits         6015     6029      +14     
- Misses        782      783       +1     
- Partials     1821     1827       +6     

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@awvwgk awvwgk merged commit 95d57e1 into grimme-lab:main Aug 1, 2024
@awvwgk awvwgk deleted the poscar branch August 1, 2024 08:54
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Bug in poscar parser with single character/number in lines failed to read VASP: no atoms or Number of atom types mismatches the number of counts

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