Plans?

[janosh]

Very excited to see this! What are the plans for this? Will this become a rust replacement for spglib?

[lan496]

You have a quick eye 😳. My motivation for this hobby project is to see how symmetry-finding implementation can be simplified by modern language and recent advances in crystallographic algorithms. Actually, I have no idea if it will be a successor of spglib, but it is definitely an interesting direction!

[lan496]

Hi, @janosh ! Let me introduce the current status of this project.

Now I've implemented the space-group algorithm in this package (pip install moyopy[interface]). Magnetic space-group ones are on-going...

I've checked the symmetry finding with spglib for Materials Project dataset with symprec from 1e-4 to 1e-1.
https://github.com/spglib/moyo/blob/main/bench/mp/mp.py

Moyopy is ~4x faster than spglib on average and gives the same space-group number for 98% of the inputs. The differences occur mostly for large symprec=1e-1, so I think it is not critical.
https://github.com/spglib/moyo/blob/main/bench/mp/analysis.ipynb

If you are looking for Rust crate for symmetry finding, I would suggest this package. As far as I know, there is no such crate except for spglib's Rust binding, which does not seem to be actively maintained.

We do not explicitly consider a migration of spglib itself for now, but it would be interesting to test this package with various inputs because spglib took almost ten years to obtain the current robustness...

[atztogo]

spglib took almost ten years to obtain the current robustness...

And also, a decade's worth of technical debt...

[janosh]

@lan496 thanks a lot for the update! 4x speedup is very impressive. excited to start migrating my code to moyopy. just tried it out and works great. would you accept a PR to add a repr for MoyoDataset? similar to the one for SpglibDataset?

[lan496]

would you accept a PR to add a repr for MoyoDataset?

Sure! IPython.display.display seems to use __repr__, so we need to implement it.
I guess we may need to modify the pyo3 parts.

moyo/moyopy/src/lib.rs

Line 18 in b62a06c

impl PyMoyoDataset {

https://pyo3.rs/v0.22.5/class/object#string-representations