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fixed annoyance in AA mol2 reader #81

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merged 3 commits into from
Nov 17, 2023
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@bc118 bc118 commented Nov 16, 2023

I fixing an annoyance in the mol2 reader for atomistic. If the 2nd column in the mol2 is C1 to CN, and CN is large, you had to manually change them, just like adding CH3 for UA (Example: changing C1 to C or H5 to H). I am now reading only the C in C1 or H in H3 from this column, which will allow users to not have to manually manipulate the mol2 file to contain only characters; now mosdef-gomc will omit the integers from the 2nd column.

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codecov bot commented Nov 17, 2023

Codecov Report

Attention: 3 lines in your changes are missing coverage. Please review.

Comparison is base (5eb8f38) 90.83% compared to head (9a59c9f) 90.84%.

Files Patch % Lines
mosdef_gomc/formats/gmso_charmm_writer.py 88.00% 3 Missing ⚠️
Additional details and impacted files
@@           Coverage Diff           @@
##             main      #81   +/-   ##
=======================================
  Coverage   90.83%   90.84%           
=======================================
  Files          10       10           
  Lines        6786     6802   +16     
=======================================
+ Hits         6164     6179   +15     
- Misses        622      623    +1     

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@bc118 bc118 merged commit 49d946b into GOMC-WSU:main Nov 17, 2023
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