How to use the dpdata.System.load function in dpdata

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github deepmodeling / dpgen / tests / generator / test_cluster.py View on Github external
def setUp (self) :
        type_map = ['C', 'H']
        jdata={
            "cluster_cutoff": 3.5
        }
        self.system_1 = take_cluster("cluster/14400.lammpstrj", type_map, 1125, jdata)
        self.system_2 = dpdata.System.load("cluster/cluster1.json")
        self.places=0

dpdata

Manipulating data formats of DeePMD-kit, VASP, QE, PWmat, and LAMMPS, etc.

LGPL-3.0
Latest version published 3 months ago

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