Add CrI3 tutorial (spin-polarised kcp calculation)

epfl-theos / koopmans

Implementation of Koopmans-compliant functionals in Quantum ESPRESSO

https://koopmans-functionals.org

GNU General Public License v2.0

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

Closed nscolonna closed 2 weeks ago

nscolonna commented 4 months ago

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)

pep8speaks commented 4 months ago

Hello @nscolonna! Thanks for updating this PR.

In the file tests/helpers/patches/_benchmark.py:

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

In the file tests/helpers/patches/_mock.py:

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 commented 4 months ago

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

elinscott commented 3 weeks ago

@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.

nscolonna commented 3 weeks ago

Thanks! sounds good!