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Backport of support for SSSP v1.3 and PseudoDojo v0.5 #157

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merged 3 commits into from
Sep 3, 2023

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@sphuber sphuber commented Aug 30, 2023

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unkcpz and others added 2 commits August 30, 2023 15:20
The pseudopotentials of elements At, Fr, Ra are added from PSlibrary.
The pseudopotentials for the actinides are added from the dataset of:
https://www.uni-marburg.de/de/fb15/arbeitsgruppen/anorganische_chemie/ag-kraus/forschung/paw_datasets_for_the_actinoids

Cherry-pick: 5709f27
Add the various configurations/urls for Pseudo-dojo v0.5, and
add the option to the CLI install command.

Since the `.djrepo` files are missing the `hints` generated
using the delta factor, fall back on the `ppgen_hints` provided
by ONCVPSP in this case.

Cherry-pick: 2796a7f
@sphuber sphuber force-pushed the fix/156/backport-sssp-v1.3-pseudodojo-v0.5 branch from 71651b5 to d5f413b Compare August 30, 2023 20:20
@sphuber sphuber requested a review from mbercx August 30, 2023 20:24
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Did some field testing and the new versions seem to install fine!

Also seems that the latest docutils doesn't play nice with our quite old Sphinx version, so I added an upper limit to remove the warning.

@sphuber sphuber merged commit 2abced5 into support/0.6.x Sep 3, 2023
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@sphuber sphuber deleted the fix/156/backport-sssp-v1.3-pseudodojo-v0.5 branch September 3, 2023 19:44
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3 participants