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mosdef-hub / mbuild

A hierarchical, component based molecule builder
https://mbuild.mosdef.org
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Improve of betacristabolite recipe #1124

Closed daico007 closed 4 months ago

daico007 commented 1 year ago

PR Summary:

Modify the Betacristobalite recipe so that it can be created with a custom size (with some borrow code from water_box recipe).

PR Checklist

daico007 commented 1 year ago

Bug fixed, pending test for new use case.

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 100.00% and project coverage change: +0.06 :tada:

Comparison is base (54a6241) 87.11% compared to head (613aedd) 87.18%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #1124 +/- ## ========================================== + Coverage 87.11% 87.18% +0.06% ========================================== Files 62 62 Lines 6451 6483 +32 ========================================== + Hits 5620 5652 +32 Misses 831 831 ``` | [Impacted Files](https://app.codecov.io/gh/mosdef-hub/mbuild/pull/1124?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=mosdef-hub) | Coverage Δ | | |---|---|---| | [mbuild/lib/surfaces/betacristobalite.py](https://app.codecov.io/gh/mosdef-hub/mbuild/pull/1124?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=mosdef-hub#diff-bWJ1aWxkL2xpYi9zdXJmYWNlcy9iZXRhY3Jpc3RvYmFsaXRlLnB5) | `100.00% <100.00%> (ø)` | |

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