From 7b1114bae98c9e4a5866bea744e1cd8231088bc6 Mon Sep 17 00:00:00 2001 From: Jintao Date: Thu, 17 Oct 2024 16:27:22 +0800 Subject: [PATCH] fix output dict --- arc/scheduler.py | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/arc/scheduler.py b/arc/scheduler.py index a60a314582..6c59ea2545 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -2162,9 +2162,8 @@ def determine_most_stable_conformer(self, label, sp_flag=False): self.species_dict[label].most_stable_conformer = xyzs_in_original_order.index(conformer_xyz) logger.info(f'Conformer number {xyzs_in_original_order.index(conformer_xyz)} for species {label} is ' f'used for geometry optimization.') - if not sp_flag: - self.output[label]['job_types']['conf_opt'] = True - elif sp_flag: + self.output[label]['job_types']['conf_opt'] = True + if sp_flag: self.output[label]['job_types']['conf_sp'] = True def determine_most_likely_ts_conformer(self, label: str):