cmelab / grits

A toolkit for working with coarse-grain systems
https://grits.readthedocs.io
GNU General Public License v3.0
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Update GSD version, and fix hydrogen mapping #53

Closed chrisjonesBSU closed 1 year ago

chrisjonesBSU commented 1 year ago

This PR updates the gsd.hoomd API changes and fixes the mapping issue described in #52 by doing an additional check back on the mbuild side of things after obtaining the SMARTS-matched mapping from pybel.

codecov[bot] commented 1 year ago

Codecov Report

Merging #53 (5733145) into main (7549f13) will decrease coverage by 1.66%. Report is 20 commits behind head on main. The diff coverage is 100.00%.

Additional details and impacted files [![Impacted file tree graph](https://app.codecov.io/gh/cmelab/grits/pull/53/graphs/tree.svg?width=650&height=150&src=pr&token=lGG8Zf65HP&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab)](https://app.codecov.io/gh/cmelab/grits/pull/53?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab) ```diff @@ Coverage Diff @@ ## main #53 +/- ## ========================================== - Coverage 96.64% 94.98% -1.66% ========================================== Files 4 4 Lines 387 399 +12 ========================================== + Hits 374 379 +5 - Misses 13 20 +7 ``` | [Files](https://app.codecov.io/gh/cmelab/grits/pull/53?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab) | Coverage Δ | | |---|---|---| | [grits/coarsegrain.py](https://app.codecov.io/gh/cmelab/grits/pull/53?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab#diff-Z3JpdHMvY29hcnNlZ3JhaW4ucHk=) | `96.58% <100.00%> (-1.63%)` | :arrow_down: | | [grits/utils.py](https://app.codecov.io/gh/cmelab/grits/pull/53?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab#diff-Z3JpdHMvdXRpbHMucHk=) | `96.80% <100.00%> (+0.03%)` | :arrow_up: | ... and [1 file with indirect coverage changes](https://app.codecov.io/gh/cmelab/grits/pull/53/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=cmelab)