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1 parent e90b9a6 commit 6cef264Copy full SHA for 6cef264
mlip_testing/calcs/supramolecular/LNCI16/calc_LNCI16.py
@@ -267,10 +267,6 @@ def benchmark_lnci16(
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complex_atoms.info["guest_charge"] = guest_atoms.info["charge"]
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complex_atoms_list.append(complex_atoms)
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- # print(
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- # f" {system_name}: E_int = {e_int_model:.6f} eV "
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- # f"(ref: {e_int_ref_ev:.6f} eV, error: {error_kcal:.2f} kcal/mol)"
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- # )
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except Exception as e:
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print(f"Error processing {system_name}: {e}")
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continue
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