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ZhouHUB / pyIID

Monte Carlo Based Diffraction Simulation
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ENH: comply with new ase traj #70

Open CJ-Wright opened 8 years ago

CJ-Wright commented 8 years ago

The new ASE trajectory and optimizer/dynamics setup needs to be incorporated. Mainly this means that we need to move to modifying the atoms in place and not returning a trajectory, just using the Trajectory class to save the traj then reloading it.

CJ-Wright commented 8 years ago

The new traj stuff is good, but we need to still move to the new optimizer setup. This will give us nice callback support, maybe