Description
When simple_bca_py is given E1 = 0.0, it doesn't filter or verify inputs, so it proceeds directly to the DOCA calculation which immediately returns a NaN (because the potential is singular at the origin).
To Reproducesimple_bca_py(..., E1=0.0, ...)
Expected behavior
Even the library functions should probably panic immediately on bad input instead of panicking on the eventual numerical consequences.
Description When simple_bca_py is given E1 = 0.0, it doesn't filter or verify inputs, so it proceeds directly to the DOCA calculation which immediately returns a NaN (because the potential is singular at the origin).
To Reproduce
simple_bca_py(..., E1=0.0, ...)Expected behavior Even the library functions should probably panic immediately on bad input instead of panicking on the eventual numerical consequences.