Closed chrisjonesBSU closed 1 year ago
Merging #104 (2cfb807) into master (28ed7ef) will decrease coverage by
1.05%
. The diff coverage is77.04%
.:exclamation: Current head 2cfb807 differs from pull request most recent head 92bdd8a. Consider uploading reports for the commit 92bdd8a to get more accurate results
This PR makes some needed changes for the Interface and Fused system classes that are required to work with other changes made recently (e.g. populating charges when creating an Interface system).
This also renames the atom types in the
pps_opls.xml
file. This change is required to use the no-SMARTS method of applying a foyer Forcefield, where the name and element must be the same as the particle name in the mBuild compound, but with a leading underscore. There were parsing issues with the opls style names that already have an underscore in the name.