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Add support for MACE models to the external tools#22

Merged
cplett merged 12 commits into
faccts:mainfrom
ilyes319:main
Jun 5, 2026
Merged

Add support for MACE models to the external tools#22
cplett merged 12 commits into
faccts:mainfrom
ilyes319:main

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@ilyes319

@ilyes319 ilyes319 commented Dec 2, 2025

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Hello ORCA team,

This PR allows interface the orca-external-tools to mace. It follows the same principle as the UMA interface.

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CLAassistant commented Dec 2, 2025 •
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@cplett

cplett commented Dec 5, 2025

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Hi,
thank you very much for the contribution. Integrating the MACE models is a great idea!
We’re currently preparing a restructuring of orca-external-tools, which is planned for very soon (likely next week). Once that’s done, I’ll come back to this PR.

@cplett
cplett self-requested a review December 5, 2025 12:44
@cplett cplett added the enhancement New feature or request label Dec 5, 2025
@cplett

cplett commented Dec 17, 2025

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Hi,
Thank you very much for your patience! The restructuring is now complete, so it would be great to include MACE at this point.
Would you be willing to align your implementation with the current code structure? Hopefully this won’t require too much additional work, and I’d be very happy to help if you run into any issues. If you don’t have the time, I can also take a look at aligning it, since edits by maintainers are allowed.

I’m really looking forward to using MACE with ORCA!

@cplett cplett added this to the v2.1.0 milestone Dec 17, 2025
@cplett

cplett commented Feb 18, 2026

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Hey @ilyes319,
Have you had a chance to adapt the MACE implementation to the new orca-external-tools structure? If not, just let me know if you need any assistance or if you'd prefer that I take over.

@ilyes319

ilyes319 commented Feb 18, 2026

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Hey @cplett I will not be able to do it in the next few months, so would be good if you can do it. Thank you!

cplett added 4 commits May 6, 2026 08:42
@cplett
Merge remote-tracking branch 'faccts/main'
b731d34
@cplett
Update MACE interface to current OET structure
90ee92d 
Signed-off-by: Christoph Plett <plett@faccts.de>
@cplett
Delete mace implementation before rewrite
d5b1fa3 
Signed-off-by: Christoph Plett <plett@faccts.de>
@cplett
Mace readme
f20829f 
Signed-off-by: Christoph Plett <plett@faccts.de>
@ilyes319

ilyes319 commented Jun 2, 2026

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@cplett Can you give me pointers to how I should refactor the code to follow your new code.

@cplett

cplett commented Jun 2, 2026

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@ilyes319 You might want to take a look at the PR I opened for your fork: ilyes319#1. In that PR, I updated your changes to match the current project structure.
I didn't want to modify your fork directly, so I opened the PR instead. I couldn't request your review there so it was probably easy to overlook. Sorry about that!

Feel free to suggest or make any additional changes and then merge the PR into your branch. After that, your original PR should be up to date and ready to be merged into the main repository.

ilyes319 and others added 2 commits June 4, 2026 17:34
@ilyes319
Merge pull request #1 from cplett/mace_integration
3a6e5fd 
Update of MACE integration to current OET structure
@ilyes319 @claude
Fix MACE wrapper bugs flagged in review
5a6c373 
- Drop stray "c" before shebang in src/oet/calculator/mace.py
- Add init-once guard to set_calculator so server mode reuses the
  loaded model across requests instead of reloading every call
- Only emit the "MP suite not used" dispersion warning when the user
  actually passed --dispersion (defaults were always truthy)
- Replace placeholder docstring and stale "# run uma" comment
- Fix tests/mace/* bin_mace/ paths -> bin/
- Fix tests/mace/* arg list: "head" -> "--head"

Co-Authored-By: Claude Opus 4.7 <noreply@anthropic.com>
@ilyes319

ilyes319 commented Jun 4, 2026

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@cplett I have updated the PR, merged your PR.

cplett
cplett approved these changes Jun 5, 2026
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LGTM.
Again, thank you very much for the contribution! I'm going to merge it and will prepare a new release soon.

@cplett
cplett merged commit 5a02d92 into faccts:main Jun 5, 2026
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@ilyes319 @CLAassistant @cplett