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ksyang2013 / aimsgb

Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
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how to combine the source code to your script? #3

Closed Weimin1029 closed 2 years ago

Weimin1029 commented 3 years ago

hi, I've want to build the twin GB through aimsgb, and read the introduction and you script, But I am not sure how to combine the two to build simple structure. the script are following : from aimsgb import GrainBoundary, Grain, GBInformation initial_struct = Grain.from_file("POSCAR_Co2VGa") axis = [0, 0, 1] are used in python, it would have some error like def the GrainBoundary, Grain, GBInformation, but I can't find that def in your script. How could I use that in python through your script? where can I change the structure ? thanks for your reading and looking forward to your reply. Best Wishes.

jic198 commented 3 years ago

Hello. I am not sure what your error messages are. Looks like an ImportError error. Could you post your screen output here?

Weimin1029 commented 3 years ago

thanks for your reply. It's OK if the grain_bound.py were used in the same folder.