How to run GULP from Python

GULP
1

Dear Professor Gale,

I am a second-year PhD student and I would like to use the amazing GULP programme you developed for my research on materials for applications in batteries and fuel cells. In particular, I would like to run GULP with Python so as to benefit from the flexibility offered by the Python language. Would you know if this is possible?

I thank you in advance for your time, and I wish you a lovely day.

2

Hi Baptiste,
Thanks for your kind message. I have to admit I’m not a Python expert, but I think you should be able to do this. I’d recommend looking at the Atomic Simulation Environment (ASE) since this is written in Python and I believe it call GULP as a calculator:

https://wiki.fysik.dtu.dk/ase/ase/calculators/gulp.html

Certainly GULP can be compiled as a subroutine to allow it to be interfaced with other codes such as ChemShell etc & so I think you’ll be able to do what you want. Hope this helps.
Regards,
Julian

3

Dear Professor,

I thank you for your quick and detailed answer, and I wish you a lovely arvo.

Best regards,

Baptiste