Add MMFF FIRE wrapper integration#223
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| //! configured execution GPU (or device 0). | ||
| //! \return Final energies and convergence flags in RDKIT_CONFORMERS mode, or a device-resident | ||
| //! result in DEVICE mode. A convergence flag is false when @p maxIters is reached first. | ||
| MMFFMinimizeResult MMFFMinimizeMoleculesConfsFire( |
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Not a blocker, but since this is a wrapper over all backend types, we may also want to add tests testing the Batched path through this new entry point.
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Changes look good to me. Thank you!
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Also renamed minimizer files now that they're not BFGS specific.