From ea49867e17826db311e9b0cc6064538d7bafb81f Mon Sep 17 00:00:00 2001 From: kevinwenminion <1368804623@qq.com> Date: Mon, 24 Jul 2023 14:12:58 +0800 Subject: [PATCH] fix bug for eam/alloy --- apex/calculator/Lammps.py | 2 +- apex/calculator/lib/lammps.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/apex/calculator/Lammps.py b/apex/calculator/Lammps.py index 59fe203..88c26a1 100644 --- a/apex/calculator/Lammps.py +++ b/apex/calculator/Lammps.py @@ -59,7 +59,7 @@ def set_model_param(self): } elif self.inter_type == "meam": model_name = list(map(os.path.basename, self.model)) - self.model_param = {"model_name": [model_name], "param_type": self.type_map} + self.model_param = {"model_name": model_name, "param_type": self.type_map} else: model_name = os.path.basename(self.model) self.model_param = {"model_name": [model_name], "param_type": self.type_map} diff --git a/apex/calculator/lib/lammps.py b/apex/calculator/lib/lammps.py index dc10707..bdc45d1 100644 --- a/apex/calculator/lib/lammps.py +++ b/apex/calculator/lib/lammps.py @@ -155,7 +155,7 @@ def inter_eam_fs(param): # 06/08 eam.fs interaction def inter_eam_alloy(param): # 06/08 eam.alloy interaction ret = "" line = "pair_style eam/alloy \n" - line += "pair_coeff * * %s " % param["model_name"] + line += "pair_coeff * * %s " % param["model_name"][0] for ii in param["param_type"]: line += ii + " " line += "\n"