Question about Steinhardt’s parameter q1

[Nyanaaa]

Hi,

Congratulation and thanks for your package, its very nice and easy to use!

I have a question about the Steinhardt’s parameters. In your package, it is limited to q2 to q13, but in my case, I need q1 to q8.

So is there a way to estimate q1 with your package?

thanks by advance!

[srmnitc]

Thanks! This is possible with the new version of pyscal which is not yet complete. I can give you the instructions to use it here. First remove any existing version of pyscal (pip uninstall pyscal) or use a new conda environment. After that:

• Download the new version of pyscal here and unzip it.
• Go to the folder and do python setup.py install
• Now you use use almost the same code as before, for example see here

If you run into trouble, please let me know, I can help further.

[Nyanaaa]

Thank you! I will try this

[Nyanaaa]

I tried it actually, but I can only install package through pip on my lab cluster, so I had to install the new version on my computer. But my computer does not have enough RAM to measure the neighbors...

I have a dump file for a 20nm crystal (around 7000000 atoms, the dump.gz file is 70Mo), and the RAM consumption to estimate the neighbors is 35Gb with the function :
sys.find_neighbors(method='cutoff', cutoff='adaptive')

Is there a way to limit it?

[srmnitc]

Unfortunately not at the moment. This is one of the drawbacks of pyscal. The existing code does not allow for such huge systems. A workaround would be to somehow divide your system into smaller ones and try. I am still thinking about a possible solution, but no updates so far.