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AI-multimodal / Lightshow

A one-stop-shop for handling data in computational spectroscopy
https://ai-multimodal.github.io/Lightshow/
BSD 3-Clause "New" or "Revised" License
13 stars 9 forks source link

Tutorial notebook is broken #252

Closed matthewcarbone closed 8 months ago

matthewcarbone commented 8 months ago

@deyulu @FCMeng the tutorial notebook broke along the way at some stage 😁

Basically,

vasp_params_corehole = VASPParameters(
    incar=VASP_INCAR_DEFAULT_COREHOLE_POTENTIAL,
    potcar_directory=None,
    force_spin_unpolarized=False,
    kpoints=lightshow.common.kpoints.GenericEstimatorKpoints(cutoff=43),
    nbands=lightshow.common.nbands.UnitCellVolumeEstimate(e_range=40)
)

the default for force_spin_unpolarized causes an error when trying to write to disk (because MAGMOM isn't in the parameters INCAR file). I think the error is thrown correctly, but should we just change force_spin_unpolarized to True in the tutorial so it works?

This also reminds me I have to add smoke tests to the notebooks in our CI loop...

FCMeng commented 8 months ago

@matthewcarbone I would like to set the default of force_spin_unpolarized to true, as well as in the tutorial. There were some issues @deyulu raised about the magmom.

matthewcarbone commented 8 months ago

@FCMeng what do you suggest we change in the tutorial then? Currently it doesn't run 😁

FCMeng commented 8 months ago

@matthewcarbone I would like to use True for force_spin_unpolarized. This option works, right?

matthewcarbone commented 8 months ago

@FCMeng oh sorry I misunderstood. Yes we should set it to True, then everything works!

matthewcarbone commented 8 months ago

Should be resolved on latest hotfix to master.

deyulu commented 8 months ago

Sorry for the late reply. Setting force_spin_unpolarized to true sounds good to me.

On Thu, Mar 7, 2024 at 4:15 PM Matthew Carbone @.***> wrote:

Closed #252 https://github.com/AI-multimodal/Lightshow/issues/252 as completed.

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matthewcarbone commented 8 months ago

@deyulu no problem. It's been fixed at this point, thanks!