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brucefan1983 / NEP_CPU

CPU version of NEP
GNU General Public License v3.0
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add a mapping from atom type to element #34

Closed BBBuZHIDAO closed 2 months ago

BBBuZHIDAO commented 3 months ago

There is a function in LAMMPS called "map_element2type". It can build a mapping from atom type defined in data file to element type in potential file. So we just need to copy this mapping to make the setting more flexible. To be more standardized, the model filename would be read in pair_coeff setting. One more thing, I set the flag "one_coeff“ to 1, which means the pair_coeff only allows call. But it doesn't affect the use.

brucefan1983 commented 2 months ago

This is a great improvement. Could you please update the readme file?