Change POLYCRYS Subroutine

[jmeziere]

When using atomsk as a shared library, it would be ideal if the POLYCRYS function didn't need file names and instead took in the associated data. This would make it simpler to call this function (right now 2 files need to be written before this can be run). I could take a crack at it, but I don't have the bandwidth currently (though I may in a couple months).

I thought it would be a good idea to put it up here in case it was an easy fix for someone that knows the code a bit better than I do.

[pierrehirel]

Hello,
I will try to modify this function, however I will not have time to do so before next week.
Bests
Pierre

[jmeziere]

Of course, thank you.

I had a couple of other thoughts as well, so I'll just put them here.

For issue #58, I had a thought that instead of creating a template grain, rotating and truncating, you could rotate the polyhedra (using just the transpose of the rotation matrix you already have), fill it, then rotate the atoms back.

Also, often I use the polycrystal creation scheme to create a randomly shaped grain. In these cases, it would be nice to have a choice about which grains I would like to keep, then Atomsk would not need to fill all of the polyhedra, just the ones I care about.

I do want to note that these are just some things that would be nice. I don't want to make you feel pressured into doing these things. The software as it is is already incredibly useful and I'm grateful you put in the work to make it easy to create atomic configurations.

Thanks,
Jason