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mdapy/cell_opt.py

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@@ -24,7 +24,7 @@ class CellOptimization:
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type_list (np.ndarray): (:math:`N_p`) atom type list.
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elements_list (list[str]): elements to be calculated, such as ['Al', 'Ni'].
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boundary (list): boundary conditions, 1 is periodic and 0 is free boundary.
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pair_parameter (str): including pair_style and pair_coeff, such as "pair_style eam/alloy\npair_coeff * * example/Al_DFT.eam.alloy Al".
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pair_parameter (str): including pair_style and pair_coeff.
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units (str, optional): lammps units, such as metal, real etc. Defaults to "metal".
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atomic_style (str, optional): atomic_style, such as atomic, charge etc. Defaults to "atomic".
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extra_args (str, optional): any lammps commond. Defaults to None.

mdapy/potential.py

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@@ -858,7 +858,7 @@ class LammpsPotential(BasePotential):
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"""This class provide a interface to use potential supported in lammps to calculate the energy, force and virial.
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Args:
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pair_parameter (str): including pair_style and pair_coeff, such as "pair_style eam/alloy\npair_coeff * * example/Al_DFT.eam.alloy Al".
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pair_parameter (str): including pair_style and pair_coeff.
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units (str, optional): lammps units, such as metal, real etc. Defaults to "metal".
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atomic_style (str, optional): atomic_style, such as atomic, charge etc. Defaults to "atomic".
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extra_args (str, optional): any lammps commond. Defaults to None.

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