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Published 20 hours ago • verified publisher icon materialsproject

BUG: WAVECAR deletion

Open JaGeo opened this issue 11 months ago • 8 comments

Describe the bug In my current tests of the MPVaspLobsterMaker, the WAVECARs are not correctly deleted. It's a purely jobflow-based run. We would need to investigate this in detail.

@naik-aakash have you seen issues like this?

JaGeo avatar Mar 09 '24 13:03 JaGeo

Umm, I did not see this. But I can check it 😃

naik-aakash avatar Mar 10 '24 08:03 naik-aakash

I ran the workflow with jobflow on supermuc.

Could you also try running the workflow with jobflow remote? I get weird key errors when the lobster job is saved. It has nothing to do with size but with invalid keys.

JaGeo avatar Mar 10 '24 10:03 JaGeo

Is it related specifically to the Bandoverlaps data key or any specific field? And any specific compound?

naik-aakash avatar Mar 11 '24 08:03 naik-aakash

Mg3Sb2. The rest is not clear as the outputs are not saved. It would need further testing

JaGeo avatar Mar 11 '24 10:03 JaGeo

Thanks will look into it. 😄

naik-aakash avatar Mar 11 '24 10:03 naik-aakash

Hi @JaGeo ,Checked it with jobflow remote and it seems to originate from band_overlaps field. I will test with the recent version of our Schema (open PR), I think that should have fixed this issue already as we do not store it as dict anymore but as data object.

Seems earlier pydantic version did not have such checks implemented ,so never encountered this issue before.

naik-aakash avatar Mar 11 '24 12:03 naik-aakash

I tried it with the recent version as well (also your branch). It also failed for me

JaGeo avatar Mar 11 '24 13:03 JaGeo

Yeah , I just finished checking the same. Seems I need to update keys of bandoverlaps object in pymatgen to make it work with pydantic checks...

naik-aakash avatar Mar 11 '24 13:03 naik-aakash