cmelab / cmeutils

Useful functions by and for the CME lab
GNU General Public License v3.0
3 stars 11 forks source link

update to hoomd4, fix rigid body stuff #68

Closed chrisjonesBSU closed 11 months ago

chrisjonesBSU commented 11 months ago

This PR updates the environment yaml files to use hoomd >= 4.0 so that it is compatible with flowermd when installing from conda. Because of this, a couple properties were removed from setting up rigid bodies (charges and diameter).

codecov[bot] commented 11 months ago

Codecov Report

Merging #68 (064919d) into master (2c072c5) will decrease coverage by 0.02%. The diff coverage is n/a.

:exclamation: Current head 064919d differs from pull request most recent head 820777b. Consider uploading reports for the commit 820777b to get more accurate results

Additional details and impacted files [![Impacted file tree graph](https://app.codecov.io/gh/cmelab/cmeutils/pull/68/graphs/tree.svg?width=650&height=150&src=pr&token=WPJGJX23I7&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab)](https://app.codecov.io/gh/cmelab/cmeutils/pull/68?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab) ```diff @@ Coverage Diff @@ ## master #68 +/- ## ========================================== - Coverage 96.13% 96.11% -0.02% ========================================== Files 8 8 Lines 672 670 -2 ========================================== - Hits 646 644 -2 Misses 26 26 ``` | [Files](https://app.codecov.io/gh/cmelab/cmeutils/pull/68?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab) | Coverage Δ | | |---|---|---| | [cmeutils/gsd\_utils.py](https://app.codecov.io/gh/cmelab/cmeutils/pull/68?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab#diff-Y21ldXRpbHMvZ3NkX3V0aWxzLnB5) | `86.56% <ø> (-0.20%)` | :arrow_down: |