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examples/neb_idpp_solver.ipynb

Lines changed: 1 addition & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -18,8 +18,7 @@
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"init_struct = Structure.from_file(os.path.join(dirname, \"CONTCAR-0\"), False)\n",
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"final_struct = Structure.from_file(os.path.join(dirname, \"CONTCAR-1\"), False)\n",
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"\n",
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"obj = IDPPSolver.from_endpoints(endpoints=[init_struct, final_struct], nimages=3,\n",
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" sort_tol=1.0)\n",
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"obj = IDPPSolver.from_endpoints(endpoints=[init_struct, final_struct], nimages=3, sort_tol=1.0)\n",
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"new_path = obj.run(maxiter=5000, tol=1e-5, gtol=1e-3, species=[\"Li\"])"
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]
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}

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