ENH: Add workflow to train model #20
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−66
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Standardizerto standardize the outputs,Modelclass to initialize a model and train/validate/predict.partition_structure_by_layerto partition structures based on layer number rather than z-coordinate. This works better thanpartition_structuresince different alloys have different lattice constants and hence, different slab heights. Therefore, the latter leads to incorrect graphs if different alloys are present in the dataset. All the key classes and functions now usepartition_structure_by_layerby default. The interlayer spacing is calculated by sorting the list of unique z-coordinates of a slab in ascending order and taking the difference of the first two elements. This is essentially the calculation of the interlayer spacing of the bottom two layers. This method works if the bottom few layers are constrained in a calculation.MultiGCNtonn.ModuleListobjects. This is required to run the model on a GPU, since Python lists cannot be transferred to a GPU.