[BUG]Dpdata-Gaussian Error

Question

wuxxuu opened this issue 2 years ago · 4 comments

Dear developers,

Here is the error when I try to convert Gaussian's log file by using dpdata:

Does anyone know what happened? Thanks!

Answer 1 · 2022-12-27T14:48:16.000Z

Could you attach the file "opt-3AO-UO2-1.log"?

Answer 2 · 2022-12-28T03:03:26.000Z

Errors mainly apper in this folder: //data/sea/00.data/L-7H2O/3AO
opt-3AO-UO2-1.log
opt-3AO-UO2-2.log
opt-3AO-UO2-3.log
opt-3AO-UO2-4.log

Answer 3 · 2022-12-28T05:54:09.000Z

Why is coords appended when getting forces? @njzjz c481a0d

Answer 4 · 2022-12-28T22:21:22.000Z

The input orientation is not printed, so it failed to read and store coordinates. To print input orientation, use Geom=PrintInputOrient keyword.