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Overhaul of pseudofamily identifiers and tarballs #1

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mfherbst opened this issue Nov 2, 2024 · 5 comments · Fixed by #7
Closed

Overhaul of pseudofamily identifiers and tarballs #1

mfherbst opened this issue Nov 2, 2024 · 5 comments · Fixed by #7

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@mfherbst
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mfherbst commented Nov 2, 2024

The current identfier system is a little confusing and not fully consistent.

Moreover current artefacts don't contain the pseudofiles under a consistent name either (e.g. the HGH ones sometimes contain two pseudopotential files for one element --- one for fullcore and one for semicore).

Both needs to be harmonised here and in https://github.com/JuliaMolSim/PseudoLibrary.

@mfherbst
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mfherbst commented Nov 2, 2024

@unkcpz We discussed names for pseudopotentials by mail at some point. Have you guys at SSSP / Aiida reached a conclusion on that front ?

@unkcpz
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unkcpz commented Nov 4, 2024

@mfherbst, at the moment I change the schema to partially as you suggested (more detail to metadata and only distinguishable arguments in the filename). Next week I'll have a in person meeting with Nicola, and will confirm on it. I'll keep you updated.

@mfherbst
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Thanks @unkcpz . Any news ?

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unkcpz commented Nov 14, 2024

Had the meeting yesterday, I reply the decision on email.

The typical naming will be: Si.nc.pbe.4E.dojo.v0_4_1.oncvpsp3.std.upf. Where after the version, fields are optional as additional infos.

@mfherbst
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Ok, so we will use the same for families, but just dropping the element-specific aspects.

@mfherbst mfherbst mentioned this issue Nov 22, 2024
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