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As the interface grew and we checked for more errors, the order of function calls during initialization now sometimes throws misleading errors. I'm documenting the ones I'm currently aware of and will plan to fix in a future PR.
adding a common error if initialize is called before setParameters would help since each solver currently throws it's own misleading error based on the unset parameters.
calling Mdot without setPositions gives "forces array must be size 3N" since the solver thinks N=0.
similar for calling Mdot without calling initialize for some solvers. Notably, PSE throws an error about an incorrect cutoff since without being initialized, it never sets up its grid
As the interface grew and we checked for more errors, the order of function calls during initialization now sometimes throws misleading errors. I'm documenting the ones I'm currently aware of and will plan to fix in a future PR.
initializeis called beforesetParameterswould help since each solver currently throws it's own misleading error based on the unset parameters.MdotwithoutsetPositionsgives "forces array must be size 3N" since the solver thinks N=0.Mdotwithout callinginitializefor some solvers. Notably, PSE throws an error about an incorrect cutoff since without being initialized, it never sets up its grid