CalCraven

I worked on a tool to integrate with Foyer that would visually show if an atomtype was missing. It would use py3dmol to show which atoms were missing by coloring...

**This a thread where users/developers can post overall goals/features they would like to be supported in a second stable version of Foyer.** As it is currently, Foyer has been somewhat...

Pandas simplification v2

3

This is a replacement PR for the features requested in #814, which has some commits in the merge history that deviated when switching to ruff linting.

Add and update conversions for opls and fourier potentials

1

The utilities for converting potentials was not entirely fleshed out. Adding some quick ways to move from OPLS to Fourier potentials, and fixing some of the function naming so it's...

Charmm parameters writer

1

Port over the old CHARMM/NAMD .prm file writer from mBuild to GMSO. Adding to the savers and allowing for basic charmm style potentials to be written only. TODOS: - [x]...

Would be nice to have some more generalized unit systems that certain engines could subclass, as opposed to always calling the different LAMMPS units systems. Mostly a clarity thing.

mBuild typically infers elements from readers, such as xyz files. As we've updated to GMSO as the backend file handler, that inference is not always handled the same way, with...

**Bug summary** What were you trying to do and what happened instead? Please copy and paste the stack output I was trying to take a Random2DPattern of points, and place...

**Bug summary** What were you trying to do and what happened instead? Please copy and paste the stack output ```python cpd = mb.load("CC(=O)Oc1ccccc1C(=O)O", smiles=True) cpd.get_smiles() ``` This calls pybel and...