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Change dihedral phi to integer in lammpsdata.py as required by LAMMPS. #1092

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rwsmith7531
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@rwsmith7531 rwsmith7531 commented Feb 20, 2023

PR Summary:

The phi dihedral parameter is written as a float in lammpsdata.py, which would make sense due to it representing an angle in degrees, but LAMMPS requires that it be written as an integer, so this PR updates _write_dihedral_information such that the phi parameter is written as an integer.

Closes #1091

PR Checklist


  • Includes appropriate unit test(s)
  • Appropriate docstring(s) are added/updated
  • Code is (approximately) PEP8 compliant
  • Issue(s) raised/addressed?

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codecov bot commented Feb 20, 2023

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 84.97%. Comparing base (ab6d54d) to head (28056bb).
Report is 61 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1092      +/-   ##
==========================================
- Coverage   89.39%   84.97%   -4.43%     
==========================================
  Files          61       61              
  Lines        6235     6235              
==========================================
- Hits         5574     5298     -276     
- Misses        661      937     +276     

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@thangckt
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thangckt commented Mar 14, 2023

This problem has been solved in #1098

@daico007 daico007 closed this Mar 14, 2023
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Dihedral phi in lammpsdata writer is incorrectly written as a float
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