conda-forge package

[jan-janssen]

I started building a conda-forge package:
https://github.com/conda-forge/catlearn-feedstock

And I was wondering if catlearn/api/magpie can be compiled from code as well, or maybe distributed as a separate package.

[mhangaard]

Hi Jan, thank you for taking care of the package in conda-forge.
I agree, this is an issue that must be fixed. magpie should be treated properly as an external dependency.
This is where it is imported: https://github.com/SUNCAT-Center/CatLearn/blob/master/catlearn/fingerprint/voro.py

[mhangaard]

This is the original source of Magpie: https://bitbucket.org/wolverton/magpie

[jan-janssen]

@WardLT Can you help us? Are there any plans to add magpie to anaconda? Or is it more reasonable to extract the voronoi fingerprint and implement it directly in Python using voro++ bindings?

[WardLT]

I do not currently have plans to put Magpie on conda. However, I have re-implemented the Voronoi fingerprints and most other descriptors in matminer. There is an example for the Voronoi specifically: notebook

Will that work?

[mhangaard]

There is even a Python wrapper for magpie by Wolverton group: https://bitbucket.org/wolverton/magpie-python

[WardLT]

How does catlearn's Magpie interaction work? Does it use the REST API for Magpie or the text interface?

[jan-janssen]

Using the text interface
https://github.com/SUNCAT-Center/CatLearn/blob/master/catlearn/fingerprint/voro.py#L31

[WardLT]

Maybe a good short-term fix would be to download the Magpie JAR file on demand. I have put it up on Bitbucket: https://bitbucket.org/wolverton/magpie/downloads/Magpie.jar