CalCraven
CalCraven
**A summary of the question or discussion topic.** It needs to be clearer what forcefield strings you can use for energy minimization. For example, the openmm method gives us access...
**Bug summary** I was trying to create a polymer using the polymer builder, and ran into some buggy behavior. Essentially, I have a single bead that I want to act...
**Bug summary** What were you trying to do and what happened instead? Please copy and paste the stack output **Code to reproduce the behavior** ```python from foyer import general_forcefield opls_alkane_gmso...
**A summary of the question or discussion topic.** So the `use_residue_matching` flag in the `foyer.Forcefield.apply` method has some inherent assumptions that are not indicated in the doc string. If you...
* unyt version: unyt 2.9.2 pyhd8ed1ab_1 conda-forge 101kB * Python version: 3.10.0 * Operating System: MacOS ### Description Comparing unyt arrays to strings has been deprecated by 1.25.0 release of...
This PR looks to improve the handling for converting a topology to a dataframe. This currently lives as a method for topology. It is now being moved to a convert_dataframe.py...
HOOMD writer in GMSO is incompatible with forcefields that parameterize connections by a mix of types and classes. Bug Report: ------------ The majority of the forcefields we have in the...
For forcefields such as tip4p, we can read the forcefield, and virtual sites are treated just the same as a site. The virtual site is then assigned an atomtype just...
# The goal of of this PR is to allow support of different site classes beyond the currently implemented `Atom` Class. This PR is linked to Issue #495, and further...
During the development meeting of 22-06-30, a few points were brought up by various contributors that are relevant for the next steps of a GMSO centered workflow. # Overview of...