(fix)fix ppdl init from noise and atom filtering. - #370

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marcuscollins wants to merge 6 commits into

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mdc/fix-ppdl-init-from-noise

Commits on Aug 7, 2026

fix(grid-search): run protpardelle jobs in their pixi env (#345)

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marcuscollins
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a22fff1
Add options to run_grid_search.py to run protpardelle.
marcuscollins
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47595b1
(chore) formatting and comments to differentiate some helper methods that identify valid pixi environments
marcuscollins
committed
70e2a80
fix(runs): resolve the pixi manifest the runner will actually use (#357)

authored and
marcuscollins
committed
b502e8e
(fix)correctly handle zero-occupancy and nan-coordinate atoms in ProtpardelleWrapper.{featurize,init_from_noise}
marcuscollins
committed
bb41dbe

Commits on Aug 12, 2026

(chore)Fixes to pyproject.toml; ruff and ty checks
marcuscollins
committed
d41e17d