mosdef-hub / mbuild

A hierarchical, component based molecule builder
https://mbuild.mosdef.org
Other
171 stars 79 forks source link

Add new option for packing.solvate #1144

Closed daico007 closed 11 months ago

daico007 commented 12 months ago

PR Summary:

Add option to (not) center the solute in mb.packing.solvate, will address https://github.com/mosdef-hub/mbuild/issues/974. Pending unit test.

PR Checklist


codecov[bot] commented 12 months ago

Codecov Report

All modified lines are covered by tests :white_check_mark:

Comparison is base (d94cc3a) 87.12% compared to head (d4b4259) 87.13%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #1144 +/- ## ======================================= Coverage 87.12% 87.13% ======================================= Files 62 62 Lines 6455 6457 +2 ======================================= + Hits 5624 5626 +2 Misses 831 831 ``` | [Files](https://app.codecov.io/gh/mosdef-hub/mbuild/pull/1144?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=mosdef-hub) | Coverage Δ | | |---|---|---| | [mbuild/packing.py](https://app.codecov.io/gh/mosdef-hub/mbuild/pull/1144?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=mosdef-hub#diff-bWJ1aWxkL3BhY2tpbmcucHk=) | `95.28% <100.00%> (+0.02%)` | :arrow_up: |

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.