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Set default charge/spin if not given in .xyz file #56

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merged 1 commit into from
Dec 11, 2023
Merged

Set default charge/spin if not given in .xyz file #56

merged 1 commit into from
Dec 11, 2023

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chmwzc
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@chmwzc chmwzc commented Dec 6, 2023

I got irritated by errors because I kept forgetting to include "0 1" in the comment lines of my .xyz files.
Hence, added code to assume default values of 0 charge and 1 spin-multiplicity if the values weren't found in the .xyz file.

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codecov bot commented Dec 6, 2023

Codecov Report

Attention: 5 lines in your changes are missing coverage. Please review.

Comparison is base (a0e45f8) 52.16% compared to head (3c79b6d) 51.82%.

Files Patch % Lines
src/qibochem/driver/molecule.py 16.66% 5 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main      #56      +/-   ##
==========================================
- Coverage   52.16%   51.82%   -0.34%     
==========================================
  Files           8        8              
  Lines         462      465       +3     
==========================================
  Hits          241      241              
- Misses        221      224       +3     
Flag Coverage Δ
unittests 51.82% <16.66%> (-0.34%) ⬇️

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@TL231 TL231 merged commit 84e0900 into main Dec 11, 2023
4 of 6 checks passed
@TL231 TL231 deleted the xyz-input branch December 11, 2023 03:29
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2 participants