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Signed-off-by: xiaotong.liu liuxiaotong@bistu.edu.cn

fix the GraphCrystalDisordered atom_converter issue

Signed-off-by: xiaotong.liu <liuxiaotong@bistu.edu.cn>
@chc273
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chc273 commented Dec 25, 2021

@liuxiaotong15 thanks for the contribution. However, I think this is not the optimal way to do it since in every batch you constructed a new CrystalGraphDisordered. I will think about this more

@liuxiaotong15
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@liuxiaotong15 thanks for the contribution. However, I think this is not the optimal way to do it since in every batch you constructed a new CrystalGraphDisordered. I will think about this more

@chc273 Only once. Then the type will be change from 'collections.defaultdict' to 'list'.
yes, wish you have a better place to insert these convertion.

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2 participants