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Nanoribbon geometry #201
Nanoribbon geometry #201
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Codecov Report
@@ Coverage Diff @@
## master #201 +/- ##
==========================================
+ Coverage 85.22% 85.23% +0.01%
==========================================
Files 120 121 +1
Lines 19305 19346 +41
==========================================
+ Hits 16453 16490 +37
- Misses 2852 2856 +4
Continue to review full report at Codecov.
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Thanks, great addition! A few suggestions, and a very general one?
What do you think?
Hey! Nice work :) I need lots of different ribbons for a project that I am doing and I built something similar. There are two things that I "discovered" and I think they could be useful for this pull request, if you don't mind me suggesting them:
Cheers! |
Forget the second part, sorry, but having saturation as a function would be great! |
I don't get this? ;)
Hmm, actually with my suggestion wouldn't attaching different ribbons be unique with 3 different integers: E.g. something like this: def shift(r, offset=0):
# shift to center
xyz = np.average(r.xyz, axis=0)
xyz[0] = 0.
return r.move(-xyz)
ribbon = shift(nanoribbon(6))
for w, l, o in [(10, 2, 0), (6, 2, 0), (10, 2, 1), (6, 1, 1)]:
ribbon = ribbon.append(shift(nanoribbon(w), o).tile(l, 0), 0) Yes, there are some problems with the above for offsets and widths that don't play well. But one must be able to figure out how the commensurate stuff would work ;)
Thanks for chipping in Pol! |
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Thanks for the encouraging comments. I would like to focus next on the best placement of the saturation
code.
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Great! Thanks for the PR
Maybe we could think of another function |
Hey, sorry for commenting now. I'm using now the I had to do
when I expected that this would work:
Actually, I wasn't sure if I needed to pass the kind of ribbon I wanted, but I assumed that the bond and atom would have defaults. Is it just me? :) |
Nevermind, I just noticed that I should have used |
Easy construction of nanoribbon geometries