From 6752fef288466259b881de3b1f75a519913a2fef Mon Sep 17 00:00:00 2001 From: Han Wang Date: Mon, 3 Oct 2022 09:49:02 +0800 Subject: [PATCH 1/2] fix typo in the doc of `loc_frame` --- deepmd/descriptor/loc_frame.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/deepmd/descriptor/loc_frame.py b/deepmd/descriptor/loc_frame.py index 6240349c2f..4aedf8b247 100644 --- a/deepmd/descriptor/loc_frame.py +++ b/deepmd/descriptor/loc_frame.py @@ -33,9 +33,9 @@ class DescrptLocFrame (Descriptor) : - axis_rule[i*6+0]: class of the atom defining the first axis of type-i atom. 0 for neighbors with full coordinates and 1 for neighbors only with relative distance.\n\n\ - axis_rule[i*6+1]: type of the atom defining the first axis of type-i atom.\n\n\ - axis_rule[i*6+2]: index of the axis atom defining the first axis. Note that the neighbors with the same class and type are sorted according to their relative distance.\n\n\ - - axis_rule[i*6+3]: class of the atom defining the first axis of type-i atom. 0 for neighbors with full coordinates and 1 for neighbors only with relative distance.\n\n\ + - axis_rule[i*6+3]: class of the atom defining the second axis of type-i atom. 0 for neighbors with full coordinates and 1 for neighbors only with relative distance.\n\n\ - axis_rule[i*6+4]: type of the atom defining the second axis of type-i atom.\n\n\ - - axis_rule[i*6+5]: class of the atom defining the second axis of type-i atom. 0 for neighbors with full coordinates and 1 for neighbors only with relative distance. + - axis_rule[i*6+5]: index of the axis atom defining the second axis. Note that the neighbors with the same class and type are sorted according to their relative distance. """ def __init__(self, rcut: float, From 27881a4c46977adb754ddc21e31ec76fa4d472a3 Mon Sep 17 00:00:00 2001 From: Han Wang Date: Tue, 4 Oct 2022 21:46:26 +0800 Subject: [PATCH 2/2] fix argcheck --- deepmd/utils/argcheck.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/deepmd/utils/argcheck.py b/deepmd/utils/argcheck.py index 49cf21de5b..daf4d644a8 100644 --- a/deepmd/utils/argcheck.py +++ b/deepmd/utils/argcheck.py @@ -107,9 +107,9 @@ def descrpt_local_frame_args (): - axis_rule[i*6+0]: class of the atom defining the first axis of type-i atom. 0 for neighbors with full coordinates and 1 for neighbors only with relative distance.\n\n\ - axis_rule[i*6+1]: type of the atom defining the first axis of type-i atom.\n\n\ - axis_rule[i*6+2]: index of the axis atom defining the first axis. Note that the neighbors with the same class and type are sorted according to their relative distance.\n\n\ -- axis_rule[i*6+3]: class of the atom defining the first axis of type-i atom. 0 for neighbors with full coordinates and 1 for neighbors only with relative distance.\n\n\ +- axis_rule[i*6+3]: class of the atom defining the second axis of type-i atom. 0 for neighbors with full coordinates and 1 for neighbors only with relative distance.\n\n\ - axis_rule[i*6+4]: type of the atom defining the second axis of type-i atom.\n\n\ -- axis_rule[i*6+5]: class of the atom defining the second axis of type-i atom. 0 for neighbors with full coordinates and 1 for neighbors only with relative distance.' +- axis_rule[i*6+5]: index of the axis atom defining the second axis. Note that the neighbors with the same class and type are sorted according to their relative distance.' return [ Argument("sel_a", list, optional = False, doc = doc_sel_a),