Display of environments for atoms at the boundary

[sandipde]

Hello,
Great job with the chemiscope and I am hoping to use it more and more in my work. For simple stuff it worked really great but I hit some corner cases and it would be nice to have solution at some point of time. The most annoying one is the display of local environment for a atom that is near periodic boundary. The highlight portion does not go across the box. Also the replicated unitcell does not highlight the replica atoms which would have by passed this problem. See the screeshot for your zeolite example.

[Luthaf]

Also the replicated unitcell does not highlight the replica atoms which would have by passed this problem.

This should work if you are using a 3x3x3 supercell (to ensure there is a replicated cell on both sides of the central one). While it is not ideal, it should allow simple visualization, especially in conjunction with style: hide for background atoms (in advanced environments options).

[sandipde]

@Luthaf I see ! Thanks for the tip. Will try again.

[sandipde]

Okay ..so this workaround solved the proble. If you prefer you can close this issue.

[ceriottm]

nono, this is a long-standing issue and I think we need a better solution. there are many issues, you can click on atoms that are not environment centers, and say you have only a few significant environments over a huge structure, the json is huge just to hold NaNs.

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On Sat, 29 May 2021 at 15:47, Sandip De ***@***.***> wrote: Okay ..so this workaround solved the proble. If you prefer you can close this issue. — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#133 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AAIREZYAT6Q53Y7IMS3RS5LTQDV6XANCNFSM45W6SCCQ> .

[Luthaf]

Are you talking about #134 and not this issue @ceriottm? But I agree we could find a better way to display environments at the boundary of the cell.

[ceriottm]

Ah yes, I meant #134. I don't know, we could have a "border" option if it's possible - but a 3x3x3 cell seems a good enough solution 90% of the time

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On Sat, 29 May 2021 at 20:31, Guillaume Fraux ***@***.***> wrote: Are you talking about #134 <#134> and not this issue @ceriottm <https://github.com/ceriottm>? But I agree we could find a better way to display environments at the boundary of the cell. — You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub <#133 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AAIREZ75AHP3D7QGEIN7AQLTQEXINANCNFSM45W6SCCQ> .

[Luthaf]

Let's close this saying that a 3x3x3 cell should be enough, and if someone comes up with a use case for something else they can open a new issue!