From 049acc0d794a9494203eaf5cdf32bd38a9991df0 Mon Sep 17 00:00:00 2001 From: JiQi535 Date: Fri, 15 Apr 2022 13:21:30 -0700 Subject: [PATCH] update gap_fit command --- maml/apps/pes/_gap.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/maml/apps/pes/_gap.py b/maml/apps/pes/_gap.py index 98d020fd..94e0e64d 100644 --- a/maml/apps/pes/_gap.py +++ b/maml/apps/pes/_gap.py @@ -312,7 +312,7 @@ def train( param = kwargs.get(param_name) if kwargs.get(param_name) else soap_params.get(param_name) gap_command.append(param_name + "=" + f"{param}") gap_command.append("add_species=T") - exe_command.append("gap.2020.01=" + "{" + "{}".format(" ".join(gap_command)) + "}") + exe_command.append("gap=" + "{" + "{}".format(" ".join(gap_command)) + "}") for param_name in preprocess_params: param = kwargs.get(param_name) if kwargs.get(param_name) else soap_params.get(param_name)