Add --all option to install all SSSP or PseudoDojo functionals/protocols#201
Add --all option to install all SSSP or PseudoDojo functionals/protocols#201t-reents wants to merge 2 commits intoaiidateam:mainfrom
--all option to install all SSSP or PseudoDojo functionals/protocols#201Conversation
…ocols This additional option speeds up the installation process when multiple configurations are desired. It will install all the combinations of the supported functionals and protocols for the selected pseudopotential family.
t-reents
requested review from
Minotakm,
giovannipizzi,
mbercx and
mikibonacci
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Thanks! Since people are lazy, would it be OK to fins a way toake this the default, and turn this off if one specifies a given version? What do you think? |
| configurations = [(version, functional, relativistic, protocol, pseudo_format)] | ||
| if install_all: | ||
| configurations = [ | ||
| (version, 'PBE', relativistic, 'standard', pseudo_format), |
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A note from the PseudoDojo website:
Warning! In the v0.5, the following elements have been updated: Ba, Bi, I, Pb, Po, Rb, Rn, S, Te, Tl, and Xe. They are only available for PBE. Use the version 0.4.1 for LDA or PBEsol xc.
So the "latest" version is functional-dependent here.
Hmm, have to think about this. Initially I was against it, but it might be the most natural. Alternatively (and the reason I came here to comment), is to call the option However, for PseudoDojo this is still not entirely true, because you install the latest version for all functionals and "precision levels"/"protocols". Not all formats. This is a sensible decision, since otherwise you'd be installing 24 families. That would take a while, especiall with the current connection issues. ^^ The fact that here you really have to select the correct format for the pseudos to be useful, and that you install 6 spurious families in case you select the wrong one, makes me apprehensive towards having |
3 participants
This new option is something that we already discussed several times. It allows the user to directly install all combinations of protocols and functionals for SSSP and PseudoDojo for the specified version etc.
Pinging @mbercx @Minotakm @giovannipizzi @mikibonacci