Fix bug caused by resetting LAMMPS calculator #17
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…ator after LAMMPS dynamics exploded
bug where failed LAMMPS cell trajectories would lead to configuration always failing in lammps. Not clear why atoms experience large translations rather than just affine deformation. Fix minor (and probably inconsequential) bug in initial_calc_and_store() setting the cell.
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I'm going to let this one sit until I'm more convinced that it really fixes all these bugs, but hopefully that won't take too long. |
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Fix looks stable, merging. |
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Do not store E/F from wrong LAMMPS positions when creating new calculator after LAMMPS dynamics exploded
closes #16