mosdef-hub / mbuild

A hierarchical, component based molecule builder
https://mbuild.mosdef.org
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Turn off the infer_residues when converting to pmd #1134

Closed daico007 closed 1 year ago

daico007 commented 1 year ago

PR Summary:

Since the method used to pull residues in our parmed conversion is not yet optimized, I think it makes more sense to have that off right now, since it may cause significant slow down for larger system. May fix this #1133.

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codecov[bot] commented 1 year ago

Codecov Report

Patch and project coverage have no change.

Comparison is base (0f7c070) 87.11% compared to head (f814ef0) 87.11%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #1134 +/- ## ======================================= Coverage 87.11% 87.11% ======================================= Files 62 62 Lines 6451 6451 ======================================= Hits 5620 5620 Misses 831 831 ``` | [Impacted Files](https://app.codecov.io/gh/mosdef-hub/mbuild/pull/1134?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/1134?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=mosdef-hub#diff-bWJ1aWxkL2NvbnZlcnNpb24ucHk=) | `89.40% <ø> (ø)` | |

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