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Write LJ parameters with 5 decimal places instead of 3 with MCF writer. #1095

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merged 4 commits into from
Mar 9, 2023

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rwsmith7531
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@rwsmith7531 rwsmith7531 commented Feb 20, 2023

PR Summary:

This PR increases the number of decimal places for LJ parameters from 3 to 5 in the Cassandra MCF writer. See #1093 .

Closes #1093 .

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 Mar 9, 2023

Codecov Report

Patch and project coverage have no change.

Comparison is base (3d64ab4) 89.37% compared to head (fb393dc) 89.37%.

Additional details and impacted files
@@           Coverage Diff           @@
##             main    #1095   +/-   ##
=======================================
  Coverage   89.37%   89.37%           
=======================================
  Files          61       61           
  Lines        6164     6164           
=======================================
  Hits         5509     5509           
  Misses        655      655           
Impacted Files Coverage Δ
mbuild/formats/cassandramcf.py 85.08% <ø> (ø)

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@daico007 daico007 left a comment

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LGTM!

@daico007 daico007 merged commit 7941ba4 into mosdef-hub:main Mar 9, 2023
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Successfully merging this pull request may close these issues.

Cassandra mcf writer uses fewer decimal places for LJ parameters than other writers.
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