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XAS: Migrate XAS App to New Repository #1139

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merged 1 commit into from
Feb 5, 2025

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PNOGillespie
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Removes the XAS app from the AiiDAlab-QE repository as part of migrating the app to aiidaplugins/aiida-qe-xspec.

Additionally updates some minor details of the aiida-qe-xspec entry of plugins.yaml.

Removes the XAS app from the AiiDAlab-QE repository as part of
migrating the app to `aiidaplugins/aiida-qe-xspec`.
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@superstar54 I updated the description for the XSpec plugin (both the title and GitHub repo) since I noticed the details were not quite correct.

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codecov bot commented Feb 5, 2025

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 73.68%. Comparing base (7bea74e) to head (9352e3b).
Report is 1 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1139      +/-   ##
==========================================
+ Coverage   71.94%   73.68%   +1.73%     
==========================================
  Files         105       94      -11     
  Lines        6886     6433     -453     
==========================================
- Hits         4954     4740     -214     
+ Misses       1932     1693     -239     
Flag Coverage Δ
python-3.11 73.68% <ø> (+1.73%) ⬆️
python-3.9 73.68% <ø> (+1.75%) ⬆️

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@superstar54 superstar54 self-requested a review February 5, 2025 13:05
@@ -21,9 +21,9 @@ aiidalab-qe-muon:
github: https://github.com/mikibonacci/aiidalab-qe-muon

aiida-qe-xspec:
title: XPS (aiida-qe-xspec)
title: Core-level spectroscopy (aiida-qe-xspec)
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Would be good also include XAS/XPS in the title so people know it immedinately, how about:

  • XAS/XPS core-level spectroscopy (aiida-qe-xspec)
  • or, Core-level spectroscopy for XAS/XPS (aiida-qe-xspec)

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Since there are fields for title and description, I would go with:

aiida-qe-xspec:
    title: Core-level spectroscopy (aiida-qe-xspec)
    description: XAS and XPS calculations with Quantum ESPRESSO.
    author: Xing Wang, Peter Gillespie
    github: https://github.com/aiidalab/aiida-qe-xspec
    github: https://github.com/aiidaplugins/aiida-qe-xspec
    documentation: https://aiida-qe-xspec.readthedocs.io/
    pip: aiida-qe-xspec

Let me know if that's acceptable, and I will update the PR.

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LGTM!

@superstar54 superstar54 merged commit 1c59b5c into aiidalab:main Feb 5, 2025
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2 participants