Fix failing tests with latest version of packmol

CalCraven commented 2 months ago

Update packmol arguments to raise Errors on overlapping molecules on overpacked boxes, and reduce overlaps argument for test cases.

PR Summary:

PR Checklist

[x] Includes appropriate unit test(s)
[x] Appropriate docstring(s) are added/updated
[x] Code is (approximately) PEP8 compliant
[ ] Issue(s) raised/addressed?

chrisjonesBSU commented 2 months ago

The windows version of PACKMOL on conda-forge is very out-dated, so at some point if the differences of released versions become too large, we might not be able to support both in the CI workflow. This came up as a problem in #787

daico007 commented 2 months ago

should we scrap the windows CI?

chrisjonesBSU commented 2 months ago

should we scrap the windows CI?

IMO, I think we should.

codecov[bot] commented 2 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 87.41%. Comparing base (2bb047e) to head (db6334d). Report is 6 commits behind head on main.

Additional details and impacted files

```diff @@ Coverage Diff @@ ## main #1189 +/- ## ========================================== + Coverage 87.32% 87.41% +0.09% ========================================== Files 62 62 Lines 6525 6540 +15 ========================================== + Hits 5698 5717 +19 + Misses 827 823 -4 ```

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mosdef-hub / mbuild