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CederGroupHub / alab_control

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Data analysis: Auto Rietveld to get product mol ratio #53

Open bernardusrendy opened 1 year ago

bernardusrendy commented 1 year ago
  1. Two-level Refinement: other than compo -> atoms a. Simulated peaks as input for the general RR agent b. Phase chosen to be refined (0,0,0,1) 4 binaries c. Simulated peaks of the current refined structure for the structural RR agent d. When atoms is on, don't refine other params
bernardusrendy commented 4 months ago

Might be good to rethink how to implement this nicely, using DARA as low level, wrap it in alab_control, run it in alab_one as a task.

bernardusrendy commented 4 months ago

Related to #26