Data Overhaul - #100

Draft

pdobbelaere wants to merge 16 commits into

molmod:mainfrom

pdobbelaere:data

Commits on Apr 21, 2026

Update geometry.py
pdobbelaere
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482b16c
updating data.utils
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43fde16
dataset update v1
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e825ea6
some restructuring
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40fd431
more restructuring
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4978a83
Update geometry.py
pdobbelaere
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7a50537
update imports + test_data
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04e93b0
Update compute.py
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942ac3c
update Hamiltonian API
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54c4808
Update test_function.py
pdobbelaere
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bb98a49
reference API update + tests
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0e5ebdd
make sampling work with new geometry and data modules
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9523b2e
fix tests
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6e9d369
cleanup + minor fixes
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9c0af27
add analysis comments before refactor
pdobbelaere
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756a3fe

Commits on Apr 22, 2026

fix test_models (again) whoops
pdobbelaere
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e021709