Abstract class for unified workflows#466
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YuanbinLiu wants to merge 2 commits intoautoatml:mainfrom
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JaGeo
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Jan 7, 2026
| # Example: ["rss", "md", "rattling"] means the workflow runs RSS first, | ||
| # then MD, and finally rattling. | ||
| multi_stages: Sequence[str] = field( | ||
| default_factory=lambda: ["rss", "md", "rattling"] |
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I think "RSS", "MD" and "RATTLING" could all be part of one Literal definition. In this way, typos can be avoided at run time.
JaGeo
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Jan 7, 2026
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| if stage in self.stages_requiring_fit: | ||
| do_mlip_fit = MLIPFitMaker(...).make( | ||
| database_dir=do_data_gen.output["pre_database_dir"], | ||
| isolated_atom_energies=do_data_gen.output["isolated_atom_energies"], | ||
| **fit_kwargs, | ||
| ) | ||
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I assume this code dows not work at the moment, right?
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Hi @YuanbinLiu, it would be nice to have #451 first merged if this is supposed to be based on the |
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This PR is a first step toward developing a UnifiedMaker, which aims to make training data generation more flexible and composable.
The main idea is to support combined data generation workflows, such as chaining RSS and MD into a single process, instead of treating each flow independently.
This implementation is based on the
DataGenerationMakerframework(see: #451) and extends it into a more general abstraction.
Key features
For now, this class is intentionally designed as an abstract-style template and serves as a foundation for future concrete workflow implementations.