close and finalize LAMMPS instance in MLIAP example python scripts
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@ -85,8 +85,7 @@ class LinearModel():
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def __call__(self,elems,bispectrum,beta,energy):
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energy[:] = bispectrum @ self.weights + self.bias
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beta[:] = self.weights
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mymodel = LinearModel("Ta06A.mliap.model")
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import lammps
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@ -98,4 +97,5 @@ lammps.mliap.activate_mliappy(lmp)
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lmp.commands_string(before_loading)
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lammps.mliap.load_model(mymodel)
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lmp.commands_string(after_loading)
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lmp.close()
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lmp.finalize()
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