Implement dumping QM region to xyz trajectory #8
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Thanks for this. I'll take a look when I'm back next week. I can add support for matching environment variables when merging. |
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Helpful for active learning of the in vacuo potentials. Postprocessing trajectories to extract the QM coordinates would be highly non-trivial, especially when link atoms are involved. Also writes the max force deviation between DeepMD models if available.