Add aiida-qe-converse plugin (NMR shielding + EFG/NQR quadrupolar parameters) - #1547
Add aiida-qe-converse plugin (NMR shielding + EFG/NQR quadrupolar parameters)#1547moritzgubler wants to merge 2 commits into
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…ameters) Registers the aiida-qe-converse plugin, which provides NMR chemical shielding (converse GIPAW) and EFG/NQR quadrupolar parameter (Cq, eta, nu_Q) calculation panels via QE-CONVERSE (qe-converse.x / qe-efg.x).
for more information, see https://pre-commit.ci
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@edan-bainglass This is the nmr app we were talking about a couple of weeks ago |
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Thanks @moritzgubler. I'll have a look soon. We're in the process of deciding if these packages should really be kept external to the app, as it has made dependency management a real nightmare 🥲 Nevertheless, we welcome your contribution and will integrate it in one way or another, once it is no longer marked as a draft😅 |
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That makes sense, let me know once you decided how to integrate plugins in the future. It is only marked as draft because the aiidalab-qe app needs to be updated before this can be merged. |
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@edan-bainglass Did you decide yet on how you want to proceed with the integration of packages? |
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Hi @moritzgubler. As you already state in the description, this plugin requires certain dependencies that are currently planned for post #1540, which is the present focus. Work staged on top (including this PR) is on the agenda for an upcoming coding week in September. |
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Summary
Adds
aiida-qe-converseto the plugin registry: an aiidalab-qe plugin providingqe-converse.x)qe-efg.x)Built on the QE-CONVERSE extension to Quantum ESPRESSO.
This plugin requires aiida-quantumespresso ≥ 4.16 to parse QE 7.5's XML output
schema (
qes_250521) — older versions reject it outright with exit code 322 — whichin turn requires Python ≥ 3.10. The current stable
aiidalab/qeimage stillships aiida-quantumespresso 4.12 on Python 3.9, so installing this plugin there fails
at the SCF-parsing step, not just degrades.
It does work against the dev image that already has the newer stack
(
ghcr.io/aiidalab/qe:pr-1512— Python 3.12 / aiida-core 2.8 / aiida-quantumespresso4.17), which is what I use for development and testing.
I understand this means the plugin isn't really usable through the Plugin Store until
a stable AiiDAlab-QE release ships aiida-quantumespresso ≥4.16. It makes sense to merge this after the aiidalab-qe has been upgraded. At that point I can also test wether the installation works from the user interface.