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Add aiida-sssp-workflow plugin #299

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@unkcpz unkcpz commented Dec 19, 2023

To test preview pr from forked repo is working.

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github-actions bot commented Dec 19, 2023

PR Preview Action v1.4.5
🚀 Deployed preview to https://aiidateam.github.io/aiida-registry/pr-preview/pr-299/
on branch gh-pages at 2023-12-19 03:15 UTC

@unkcpz unkcpz changed the title Add sssp Add aiida-sssp-workflow plugin Dec 19, 2023
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ltalirz commented Dec 22, 2023

Very happy to finally see the sssp workflows available to everyone :-)

Some minor suggestions:

e.g. like this section from the docs

These  workflows contain the verification of transferability (precision) and softness of the pseudopotentials. The precision of the pseudopotentials are measured by comparing the EOS of the solid-state calculation with the all-electron calculation.

The workflows run verification for pseudopotential convergence are for:

Delta factor:
Cohesive energy:
Phonon frequencies:
Bands distance:
Residual pressure: reflect the precision and the softness of the given pseudopotential

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unkcpz commented Dec 24, 2023

Thanks @ltalirz! Sure, I'll settle those and will make another release.
I should finish running all the verifications first, almost there ;)

This pr was to test the pr from fork will trigger the pr-preview, and it is there! Hope you don't mind that I directly merged #296 without approve. It has to be in the main first then the workflow action will take effect after.

@unkcpz unkcpz marked this pull request as draft December 24, 2023 13:00
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2 participants