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Add CrI3 tutorial (spin-polarised kcp calculation) #224

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merged 46 commits into from
Oct 15, 2024
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nscolonna
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@nscolonna nscolonna commented Jun 13, 2024

  • np.max does not work with lists of list with different shape. Fixed
  • The function to get the number of spin channel was not implemented correctly in the UI calculator
  • Add a tutorial on how to run nspin=2 calculations for extended systems with KCP (tutorial_6: ferromagnetic CrI3 semiconductor)

@nscolonna nscolonna requested a review from elinscott June 13, 2024 15:37
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pep8speaks commented Jun 13, 2024

Hello @nscolonna! Thanks for updating this PR.

Line 115:121: E501 line too long (124 > 120 characters)

Line 162:121: E501 line too long (255 > 120 characters)
Line 174:121: E501 line too long (221 > 120 characters)

Comment last updated at 2024-10-11 13:45:17 UTC

@nscolonna nscolonna changed the title Bugfix In unfolding-and-interpolating when nspin2 Bugfix in unfolding-and-interpolating when nspin2 Jun 14, 2024
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Apparently setting the locale to en_US.UTF8 or es_US.utf8 works on my machine but not on the one the CI tests are run.
Do not know how to solve this ...
Otherwise this PR is ready to be reviewed and merged

@nscolonna nscolonna marked this pull request as ready for review June 17, 2024 10:14
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@nscolonna I have brought this PR up-to-date with master. The bugfix that the original PR sought to solve was actually fixed by #220 but this PR still adds the CrI3 tutorial so we still want to merge it. I have changed the title accordingly.

@elinscott elinscott changed the title Bugfix in unfolding-and-interpolating when nspin2 Add CrI3 tutorial (spin-polarised kcp calculation) Oct 11, 2024
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Thanks! sounds good!

@elinscott elinscott merged commit 575b1fa into master Oct 15, 2024
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@elinscott elinscott deleted the bugfix_ui_nspin2 branch October 15, 2024 08:10
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3 participants