How to match train and test set atom order #806
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ankitmathanker
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It is not necessary to impose the same order in deepmd training and test data, if the type_maps for both datasets are set correctly. |
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When trying to create a dpdata train and test set for a system with 4 atom type Pt, C, H, O, I see that atoms order in training set is PtCHO whereas the test set is of order OHCPt. Is there a way for me to specify the ordering so that both train and test set have same order of atoms.
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