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Readd aims magnetism test #1137
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Readd aims magnetism test #1137
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This can merge in once the pymatgen update is possible |
Yeah. Should hopefully be possible soon. OpenMM tests behave weird again. Will try to fix them and then see.... |
No rush, I was just checking to see if that was the fail point on here since the test pass locally. |
@tpurcell90 I'm seeing that some of the magnetic moments are |
Let me check what is going on here later today |
This looks to be on the pymatgen side. I will fix this once: materialsproject/pymatgen#4260 gets merged in |
Great thanks! |
Head branch was pushed to by a user without write access
This should now work if the latest pymatgen and pymatgen-io-aims are installed. Should I add the new |
Good question - given the precedent with |
At this point I think it works with the master version of pymatgen with the aims plug in locally, so I can confirm once that is pip accessible |
Great thanks! I'll bump the pymatgen dependence once it's released and merge if all the tests pass |
Summary
The aims magnetism test should now work.
Checklist
Before a pull request can be merged, the following items must be checked:
The easiest way to handle this is to run the following in the correct sequence on
your local machine. Start with running
ruff
andruff format
on your new code. This willautomatically reformat your code to PEP8 conventions and fix many linting issues.
Run ruff on your code.
type check your code.
Note that the CI system will run all the above checks. But it will be much more
efficient if you already fix most errors prior to submitting the PR. It is highly
recommended that you use the pre-commit hook provided in the repository. Simply run
pre-commit install
and a check will be run prior to allowing commits.