Seán Kavanagh comments

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                                            Seán Kavanagh

[REVIEW]: doped: Python toolkit for robust and repeatable charged defect supercell calculations

Here I'm responding point-by-point to track these issues. I'll update as I go, and then bump this thread when complete. - [x] "[Using doped to parse calculations not prepared by...

[REVIEW]: doped: Python toolkit for robust and repeatable charged defect supercell calculations

I have now addressed all points above ☝️ 😄

[REVIEW]: doped: Python toolkit for robust and repeatable charged defect supercell calculations

@editorialbot generate pdf (Apologies for the spam, just wanted to check the updated PDF output)

[REVIEW]: doped: Python toolkit for robust and repeatable charged defect supercell calculations

Thanks @atimmins7 for your review and helpful comments! 😃 I've now resolved each of the issues raised, with responses below: 1. > Installation > Requirements. The tutorial states: "doped requires...

Fix `python = 3.12` incompatibility

The failing tests are due to other updates external to this fix

Fix `python = 3.12` incompatibility

Just bumping this. This code should fix the issue, which is still causing our tests to fail

Interstitial defect generator misses octahedral sites in BCC structures

Thanks for raising this Ayush, and for looking in in-detail! Yes I see as you say the issue is the original voronoi tesselation, which does not return this site. Looking...

Interstitial defect generator misses octahedral sites in BCC structures

Have you tried relaxing the interstitial at the Voronoi site proposed by `doped` @mn-ayush? (And compared to the result from the octahedral interstitial site)

Interstitial defect generator misses octahedral sites in BCC structures

Thanks very much for checking that @mn-ayush ! That's good to know. For (2); yep I agree that it relaxes to octahedral because the Voronoi (~tetrahedral) site is a saddle...

Interstitial defect generator misses octahedral sites in BCC structures

HI @mn-ayush! Just noting that with the latest commits to `develop` (6cd70f042c245451360e7df699b79d6aba342de5 & cfc9b074ac7b6c08170604891398556a690208d8), to be included in `doped` >`v3.2.0`, there is the `include_unique_wyckoffs` option for `get_interstitial_sites` (which can be...