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feat:add parametric melt-quench workflow and docs#293

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Atilaac wants to merge 3 commits intomainfrom
feat-add-workflows-for-parametric-studies
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feat:add parametric melt-quench workflow and docs#293
Atilaac wants to merge 3 commits intomainfrom
feat-add-workflows-for-parametric-studies

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@Atilaac
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@Atilaac Atilaac commented Apr 15, 2026

This PR addresses issue #160.

Introduce a new parametric_melt_quench workflow to run simulations using different system sizes and cooling rates.

  • adds amorphouspy/workflows/parametric.py.

  • Includes user documentation at docs/theory/workflows/parametric.md and updates mkdocs.yml to include the new theory page and adjust the docs navigation (reordering and commenting a Parametric notebook entry).

  • The workflow caches one initial structure per system size and returns a flat list of results for each (n_atoms, cooling_rate) pair.

  • I will include a notebook later using pre-simulated data, which I will just read from a JSON file. I can not make the notebook run slow cooling rates or a large number of atoms here.

Atilaac added 2 commits April 15, 2026 11:43
Introduce a new parametric_melt_quench workflow to sweep system size and cooling rate: adds amorphouspy/workflows/parametric.py and exports the function in __init__.py. Includes comprehensive user documentation at docs/theory/workflows/parametric.md and updates mkdocs.yml to include the new theory page and adjust the docs navigation (reordering and commenting a Parametric notebook entry). The workflow caches one initial structure per system size and returns a flat list of results for each (n_atoms, cooling_rate) pair.
@Atilaac Atilaac requested a review from ltalirz April 15, 2026 09:49
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codecov bot commented Apr 15, 2026

Codecov Report

✅ All modified and coverable lines are covered by tests.

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@ltalirz
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ltalirz commented Apr 15, 2026

Thanks a lot @Atilaac - we will indeed need a workflow of this type. There is one more convergence dimension by the way: the number of samples for given size and cooling rate.

We should think carefully about how we want to design this, let's discuss it later

@Atilaac
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Atilaac commented Apr 15, 2026

I'm not sure this is necessary for this type of benchmarks. The changes with cooling/system size should be way larger than sample to sample fluctuations. I had this in mind yesterday but I decided to not add it because I wouldn't do sample statistics for this type of convergence tests.

PS: it can easily be added.

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