Running example python scripts gives TypeError

[rodvrees]

Hi,

I'm trying out isicle for the first time, and am having trouble running the examples. I installed the package according to the readthedocs.
Running both example scripts gives me the same error:

Traceback (most recent call last):
File "/home/robbe/isicle/examples/nmr_chemical_shifts.py", line 10, in
md_result = geom.md(program='xtb',
^^^^^^^^^^^^^^^^^^^^^^
File "/home/robbe/isicle/isicle/geometry.py", line 672, in md
return isicle.md.md(self, program=program, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/robbe/isicle/isicle/md.py", line 65, in md
return _backend_selector(backend).run(geom, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/robbe/isicle/isicle/md.py", line 536, in run
self.configure(**kwargs)
TypeError: XTBWrapper.configure() got an unexpected keyword argument 'program'

Any ideas as to how to fix this?
Thanks!

[rodvrees]

This is both with python 3.10 and python 3.12

[jessbade]

Hi rodvrees,

Thank you for your interest in ISiCLE! I have updated the examples/nmr_chemical_shift.py file to reflect the latest changes in the codebase. Please reach out if you continue to experience issues running ISiCLE.

[rodvrees]

Would it be possible to also update the collisional_cross_section example script?

[albertogilf]

Hi Jess, did you update the ccs example? I am also interested but the attribute program is still not working. Do you want me to investigate it and send a PR?

Will be Isicle maintained or the project is already out of maintenance?

[jessbade]

Apologies all, ISiCLE will still be maintained and I appreciate your interest! Please feel free to send a PR. I am planning to finish some loose ends in the coming months as we heads towards publishing ISiCLE 2.0.