search

wackywendell / tess

Python bindings to the voro++ library.
Other
36 stars 10 forks source link

Non-orthogonal unit cell additions #2

Closed costrouc closed 2 years ago

costrouc commented 8 years ago

These are additions of the non-unit cell class but does not actually add the non-orthogonal class to Container. And all of the changes to many of the lines is that my editor removed all the whitespace at the end of lines.

We will need to discuss how to move forward with including ContainerPeriodic and ContainerPeriodicPoly to the class Container.

costrouc commented 8 years ago

Would you be willing to make numpy a requirement?

I ask because it would make it much easier to make the logic for non-orthogonal cells since I will need to deal with vectors. I see that you use numpy and scipy throughout your code though in functions.

Scipy has a voronoi module. So I feel that users that will turn to this package from scipy (because they need a periodic voronoi graph) will already have numpy and scipy installed.

wackywendell commented 5 years ago

Hi @costrouc,

My apologies for the very delayed response; in June 2016 I was just finishing my dissertation and working on getting a job, and maintenance of this repo very much fell through the cracks. Having just come back to it, I think this could make sense.

Having never needed a non-orthogonal container myself, I hadn't considered that, and only just now read up on the purpose of ContainerPeriodic in the voro++ code. I think that could be a useful addition, and your code looks like a good starting place for that. I'm going to investigate a bit, and look into what a constructor for this would look like; suggestions welcome if you have thoughts there.

costrouc commented 5 years ago

@wackywendell It has been awhile since I have written this code so I am not as familiar. I would be happy to make this PR compatible if there is interest. Periodic conditions is one of the features that differentiates voro++ from scipy voronoi

On another note tess is now packaged for nixos https://github.com/NixOS/nixpkgs/pull/61101

SiyuChen commented 2 years ago

Dear both @costrouc @wackywendell, I am really interested in the feature of non-orthogonal periodic containers. Is there still some probability to revive this pull request and move forward?

costrouc commented 2 years ago

@SiyuChen it has been a long time for me and I'm not likely to work on it. Feel free to continue this work with a new PR!