search

pyiron / pyiron_atomistics

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
https://pyiron-atomistics.readthedocs.io
BSD 3-Clause "New" or "Revised" License
43 stars 15 forks source link

[patch] remove initial magnetic moments #1444

Closed samwaseda closed 4 months ago

samwaseda commented 4 months ago

Apparently the latest ASE adds default magnetic moments to magnetic atoms, which breaks the Sphinx tests, so I remove the tags if they are present in the tests.

pmrv commented 4 months ago

Looks ok for me in the tests, but also seems like something that could bite us otherwise. Like, I would normally except the structure creation to always return non magnetic structures, unless explicitly asked otherwise.

samwaseda commented 4 months ago

I don’t understand why it’s failing but this one causes problems in many repositories, so I merge it