22 lines
506 B
Python
22 lines
506 B
Python
import pickle
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import lammps
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import lammps.mliap
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from lammps.mliap.mliap_unified_lj import MLIAPUnifiedLJ
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if __name__ == '__main__':
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unified = MLIAPUnifiedLJ()
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unified.element_types = ["Al"]
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unified.ndescriptors = 1
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unified.nparams = 3
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# Mimicking the LJ pair-style:
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# pair_style lj/cut 2.5
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# pair_coeff * * 1 1
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unified.epsilon = 1.0
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unified.sigma = 2.5
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unified.rcutfac = 5.0
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with open('mliap_unified_lj_Al.pkl', 'wb') as fp:
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pickle.dump(unified, fp)
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