From 0b75fa17cd45e88b65dc9c6000b8b74642199078 Mon Sep 17 00:00:00 2001 From: Victor Fung Date: Fri, 26 Jan 2024 10:44:12 -0500 Subject: [PATCH] Update helpers.py --- matdeeplearn/preprocessor/helpers.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/matdeeplearn/preprocessor/helpers.py b/matdeeplearn/preprocessor/helpers.py index 9d47b13e..2b15349d 100644 --- a/matdeeplearn/preprocessor/helpers.py +++ b/matdeeplearn/preprocessor/helpers.py @@ -43,8 +43,9 @@ def calculate_edges_master( out = dict() neighbors = torch.empty(0) cell_offset_distances = torch.empty(0) - - if torch.sum(cell) == 0: + + #check if cell consists of all zeros; if a cell is not present when processing input data, it is set to torch.zeros() + if not torch.any(cell>0.0): cell = None method = "mdl"