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mosdef-hub / mbuild

A hierarchical, component based molecule builder
https://mbuild.mosdef.org
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Support GSD >= 2.9 #1131

Closed chrisjonesBSU closed 1 year ago

chrisjonesBSU commented 1 year ago

PR Summary:

Similar to https://github.com/mosdef-hub/gmso/pull/739 this PR updates the gsd.hoomd class names used from Snapshot to Frame. The write modes are also updated.

Addresses #1130 if we decide to pin gsd to >= 2.9 which we talked about Here

PR Checklist

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 100.00% and project coverage change: -1.85 :warning:

Comparison is base (d58e74e) 87.13% compared to head (18dfa2e) 85.28%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #1131 +/- ## ========================================== - Coverage 87.13% 85.28% -1.85% ========================================== Files 62 62 Lines 6451 6451 ========================================== - Hits 5621 5502 -119 - Misses 830 949 +119 ``` | [Impacted Files](https://app.codecov.io/gh/mosdef-hub/mbuild/pull/1131?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=mosdef-hub) | Coverage Δ | | |---|---|---| | [mbuild/formats/hoomd\_snapshot.py](https://app.codecov.io/gh/mosdef-hub/mbuild/pull/1131?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=mosdef-hub#diff-bWJ1aWxkL2Zvcm1hdHMvaG9vbWRfc25hcHNob3QucHk=) | `76.14% <ø> (ø)` | | | [mbuild/\_\_init\_\_.py](https://app.codecov.io/gh/mosdef-hub/mbuild/pull/1131?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=mosdef-hub#diff-bWJ1aWxkL19faW5pdF9fLnB5) | `100.00% <100.00%> (ø)` | | | [mbuild/formats/gsdwriter.py](https://app.codecov.io/gh/mosdef-hub/mbuild/pull/1131?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=mosdef-hub#diff-bWJ1aWxkL2Zvcm1hdHMvZ3Nkd3JpdGVyLnB5) | `95.89% <100.00%> (ø)` | | ... and [2 files with indirect coverage changes](https://app.codecov.io/gh/mosdef-hub/mbuild/pull/1131/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=mosdef-hub)

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