brucefan1983 / NEP_CPU

CPU version of NEP
GNU General Public License v3.0
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Standardized the interface format of the NEP hybrid potential function #31

Closed XiTanna closed 2 months ago

XiTanna commented 5 months ago
XiTanna commented 5 months ago

Current Limitation We noticed that the current code can only use the same rules as the previous NEP, meaning that the elements of NEP must start from type1 and need to correspond in order.

Desired Improvement We aim to enhance the code to enable the use of arbitrary ordering of types.