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mosdef-hub / mbuild

A hierarchical, component based molecule builder
https://mbuild.mosdef.org
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Add new default option for Compound.save() #1153

Closed daico007 closed 9 months ago

daico007 commented 9 months ago

PR Summary:

Address #1152. Add new default option for Compound.save() (None), which will use combining rule from XML.

PR Checklist

codecov[bot] commented 9 months ago

Codecov Report

Attention: 1 lines in your changes are missing coverage. Please review.

Comparison is base (b30ceff) 87.19% compared to head (a5ec3e2) 87.18%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #1153 +/- ## ========================================== - Coverage 87.19% 87.18% -0.02% ========================================== Files 62 62 Lines 6490 6492 +2 ========================================== + Hits 5659 5660 +1 - Misses 831 832 +1 ``` | [Files](https://app.codecov.io/gh/mosdef-hub/mbuild/pull/1153?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=mosdef-hub) | Coverage Δ | | |---|---|---| | [mbuild/conversion.py](https://app.codecov.io/gh/mosdef-hub/mbuild/pull/1153?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=mosdef-hub#diff-bWJ1aWxkL2NvbnZlcnNpb24ucHk=) | `89.69% <50.00%> (-0.12%)` | :arrow_down: |

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