| Table of Contents |
|---|
As part of the Torsion multiplicity work, I attempted to reproduce the original Sage 2.1.0 fit and benchmark to make sure my scripts were functioning correctly. As shown in the figure below, my attempt to do so (sage-sage) performed considerably worse than the original Sage 2.1.0 fit. As one check, I cloned the Sage 2.1.0 repo and ran ForceBalance with my conda environment from the torsion multiplicity work, giving the my-sage-2.1.0 line, which again seems worse than Sage 2.1.0. I also had to modify the torsion multiplicity environment with an older version of OpenEye to get ForceBalance to run successfully (see this issue for more details). Other investigation into the torsion multiplicity results did reveal a data set filtering issue in my scripts, but correcting this and rerunning the fit didn’t lead to much improvement (sage-sage-new).
...