openmmtools

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• [ ] Implement feature / fix bug
• [ ] Add tests
• [ ] Update documentation as needed
• [ ] Update changelog

Previously NaN check prevented the integrator from taking any uphill steps, when the correct protocol should allow for n_min consecutive uphill steps.

Relaxing test criteria (tolerance and max_iterations) as test was erroneously passing before as ^ was causing delta_t to decrease rapidly

I just realized that jax-md provides a FIRE minimizer as well, so maybe we can also check against their implementation.