search

cmelab / polybinder

Initialization of thermoplastic polymer systems to simulate thermal welding
GNU General Public License v3.0
2 stars 5 forks source link

Update environment files and fix charge behavior #101

Closed chrisjonesBSU closed 1 year ago

chrisjonesBSU commented 1 year ago

This PR makes a small change to make sure charges are assigned to the head and tail hydrogen atoms added to each polymer chain, and works with the change of charge behavior in mBuild where charges default to None instead of 0.

codecov[bot] commented 1 year ago

Codecov Report

Merging #101 (1336e06) into master (4f8fbec) will decrease coverage by 0.12%. The diff coverage is 84.61%.

Additional details and impacted files [![Impacted file tree graph](https://codecov.io/gh/cmelab/polybinder/pull/101/graphs/tree.svg?width=650&height=150&src=pr&token=8Z9MBA7M16&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab)](https://codecov.io/gh/cmelab/polybinder/pull/101?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab) ```diff @@ Coverage Diff @@ ## master #101 +/- ## ========================================== - Coverage 92.06% 91.94% -0.13% ========================================== Files 7 7 Lines 769 782 +13 ========================================== + Hits 708 719 +11 - Misses 61 63 +2 ``` | [Impacted Files](https://codecov.io/gh/cmelab/polybinder/pull/101?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab) | Coverage Δ | | |---|---|---| | [polybinder/system.py](https://codecov.io/gh/cmelab/polybinder/pull/101/diff?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab#diff-cG9seWJpbmRlci9zeXN0ZW0ucHk=) | `94.90% <84.61%> (-0.32%)` | :arrow_down: |