From 357ac338534753172b69b2bb873fb66a7f3f0dc8 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Fri, 29 Oct 2021 02:55:25 -0400 Subject: [PATCH] fix Python bugs of loc_frame descriptor Fix #1248 (only the first part). --- deepmd/descriptor/loc_frame.py | 1 + deepmd/entrypoints/train.py | 2 +- 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/deepmd/descriptor/loc_frame.py b/deepmd/descriptor/loc_frame.py index a664384ba6..3a178ff494 100644 --- a/deepmd/descriptor/loc_frame.py +++ b/deepmd/descriptor/loc_frame.py @@ -9,6 +9,7 @@ from deepmd.utils.sess import run_sess from .descriptor import Descriptor +@Descriptor.register("loc_frame") class DescrptLocFrame (Descriptor) : """Defines a local frame at each atom, and the compute the descriptor as local coordinates under this frame. diff --git a/deepmd/entrypoints/train.py b/deepmd/entrypoints/train.py index 98090c18af..f3a9faca46 100755 --- a/deepmd/entrypoints/train.py +++ b/deepmd/entrypoints/train.py @@ -337,7 +337,7 @@ def update_sel(jdata): if descrpt_data['type'] == 'hybrid': for ii in range(len(descrpt_data['list'])): descrpt_data['list'][ii] = update_one_sel(jdata, descrpt_data['list'][ii]) - else: + elif descrpt_data['type'] != 'loc_frame': descrpt_data = update_one_sel(jdata, descrpt_data) jdata['model']['descriptor'] = descrpt_data return jdata