Bugfix for MD restarts with D3+mace #657
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For restarts to follow the same logic as new caclulations, the arch has to have the training "_d3" removed (it will get added back in when the dipersion=True logic runs)
trdurrant
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this is correct in fairness I would prefer not to append _d3 in the first place but have something like arch=mace_mp dispersion=T in the info. |
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The downside to this (and I think why we didn't take this approach originally) is it becomes more ambiguous if you wanted to store multiple MLIP results |
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Resolves #648