Add fine tuning example workgraph #202

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MM0hsin merged 58 commits into stfc:main from MM0hsin:add_geomopt_fine_tuning

Nov 12, 2025

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MM0hsin commented Jul 28, 2025

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MM0hsin added 5 commits

July 22, 2025 10:09


          changes

4139d34


          Combine Geomopt and descriptors task into one workgraph

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          Add sample_split.py and refactor to work with geometry.opti.ipynb

9439af6


          Rename descriptors_filter.ipynb

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          Merge branch 'main' into add_geomopt_fine_tuning

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Add a new descriptors workgraph #193

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Add descriptors filter workgraph #185

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ElliottKasoar added documentation enhancement labels

MM0hsin added 7 commits

August 4, 2025 11:32


          changes

500376e


          Combine Geomopt and descriptors task into one workgraph

2f5ba0a


          Add sample_split.py and refactor to work with geometry.opti.ipynb

e9f6489


          Rename descriptors_filter.ipynb

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          Add descriptors_outputs to sample_split.py

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          Merge branch 'add_geomopt_fine_tuning' of https://github.com/MM0hsin/…

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…aiida-mlip into add_geomopt_fine_tuning


          Refactor descriptors_outputs in sample_spit.py

69d536e

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ElliottKasoar left a comment

You'll need to add fpsample to the dependencies as well, probably as an optional one, since this specific filter isn't really core to our functionality.

MM0hsin added 3 commits

August 5, 2025 15:40


          Refactor process_and_split_data to accept singlefiledata outputs from…

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… task


          Refector descriptors_filter.ipynb workgraph

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          Update sample_split.py to include WG function to run Geomopt and Desc…

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…riptors

update descriptors filter to run pw calculation on sample_spit outputs

MM0hsin removed a link to an issue

Add descriptors filter workgraph #185

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Add geomopt fine tuning workgraph #186

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MM0hsin added 5 commits

August 12, 2025 12:42


          Merge branch 'main' into add_geomopt_fine_tuning

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          Add descriptors_filter_qe.ipynb for QE calculations

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          Update descriptors_filter_qe.ipynb to QE task remotely

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          Minor tweak for QE task

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          Add training task to descriptors_filter_qe.ipynb

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Please avoid single-character variable names (unless obvious) as they offer no information about what things are or how they're used.

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          Merge branch 'main' into add_geomopt_fine_tuning

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MM0hsin commented Nov 5, 2025

It was a bug in workgraph, raised issue #721 which explains the issue and is fixed with wg=v0.7.6. But when passing in AiiDA datatype Dict as kwargs it would append "node_type" to metadata in the qe task

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          Address PR comments

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MM0hsin added 4 commits

November 6, 2025 12:59


          Address PR comments

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          Fix markdown explanation

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          Add link to notebook

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          Rename task [skip actions]

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MM0hsin requested review from ElliottKasoar and oerc0122

November 7, 2025 11:58

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          Update examples/tutorials/workgraphs/descriptors_filter_qe.ipynb

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Co-authored-by: Elliott Kasoar <[email protected]>

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MM0hsin added 3 commits

November 11, 2025 15:24


          Address PR comments

a071a6b


          Merge remote-tracking branch 'refs/remotes/upstream/add_geomopt_fine_…

042842d

…tuning' into add_geomopt_fine_tuning


          Merge branch 'main' into add_geomopt_fine_tuning

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          Address PR comments

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November 12, 2025 10:00

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          Address PR comments

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MM0hsin requested a review from ElliottKasoar

November 12, 2025 13:48

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ElliottKasoar changed the title ~~Add geomopt, descriptors and fine tuning~~ Add fine tuning example workgraph

ElliottKasoar dismissed oerc0122’s stale review

November 12, 2025 14:01

I think all suggestions have been addressed

MM0hsin merged commit 2fbaae1 into stfc:main

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MM0hsin deleted the add_geomopt_fine_tuning branch

November 12, 2025 14:02

ElliottKasoar mentioned this pull request

148 add training workchain #153

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documentation enhancement