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Tweak the performance of redox, gather more data (#115)
* Improve the parallelism settings * Expand cell more aggressively * Switch from QN to BFGS * Account for cell changes Our script now re-adjusts cell size, which leads to multiple records for the same geometry. This is OK because I would like to store multiple measurements for the same geometry so that we can establish error bounds on the forces/energies wrt cell size. * Update runs with new data * Flake8 fix
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