i-pi and FHI-aims name error

[Kimberly Zhang]

Hi all, 

I have been trying to run some MD with i-pi and FHI-aims and am using the examples provided on FHI-aims website. I encountered many syntax errors, such as 

NameError: Tag name 'set_pos' is not a recognized property of 'prng' objects

This is just one of the errors, and other ones include 'gauss' and 'has_gauss'

I was checking the i-pi 2.0 website and these tags are indeed valid under prng. Has anyone encountered these problems and how should I resolve it?

Thank you so much!

Kimberly

[Mariana Rossi]

Hi Kimberly, this looks like an outdated example. Where is this example you are trying to run?

We have up to date examples for FHI-aism here: https://github.com/i-pi/i-pi/tree/main/examples/clients/fhi_aims

Let me know and I will update what you are looking at!

All the best,

Mariana

[Mariana Rossi]

Dear Kim,

Yes, thank you! We just released i-PI 3.0 a few weeks ago, where the inputs were quite changed. The updates have not yet trickled down all the lines. We will update the FHI-aims webpage-hosted tutorial in the coming weeks. Thank you for pointing this out! Indeed they are just input flags that have changed names. In the meantime, you can either follow the new input file syntax given in the i-PI repo that I linked, or download one of the i-PI 2.0 versions https://github.com/i-pi/i-pi/tags (2.5.0 or 2.6.0  should be fine) and use the inputs in the FHI-aims website. 

but for the future - please use the latest release version of i-PI :-) It is much improved!

All the best,

Mariana

[yairl...@gmail.com]

Dear Kim,

Thanks for reporting this.
This week, I am going through the FHI-aims/i-pi tutorial, as provided here https://gitlab.com/FHI-aims-club/tutorials/molecular-dynamics-with-i-pi
Since the last update of that tutorial was in 2022,  I am not surprised that you found some errors.
Hopefully, everything will be fixed by me this week. I you check this again next week, please let me know if you find some errors.

Thanks for reaching out.
Best,
Yair