Mace Refactor - #99

Merged

pdobbelaere merged 20 commits into

molmod:mainfrom

pdobbelaere:mace

Apr 28, 2026

Commits on Mar 30, 2026

some analysis comments
pdobbelaere
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0564c1b
Create mace.py
pdobbelaere
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b626203
remove old mace implementation
pdobbelaere
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9e0f247
update hamiltonian and function
pdobbelaere
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3d10c4e
make functions frozen dataclass instances
pdobbelaere
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27e8489
make hamiltonians frozen dataclass instances
pdobbelaere
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0c80136
add check for VOLUME CV and nonperiodic geometry
pdobbelaere
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ff712b4
hamiltonian from foundation model
pdobbelaere
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5de0b04
make hamiltonian comparison more consistent
pdobbelaere
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fb2ba66
revert whoopsie
pdobbelaere
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78652e8
update json_dump + fix serialize_function
pdobbelaere
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4d1c31a
fix tests
pdobbelaere
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34b3d60
fix _apply dependencies
pdobbelaere
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6e320ab
Update mace.py
pdobbelaere
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59a2126
fix mace tests
pdobbelaere
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4868b95
fix messy logging for MACE+Parsl
pdobbelaere
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4f21fc0
implement multi-gpu training
pdobbelaere
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0b6d370
installation instructions
pdobbelaere
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788f216

Commits on Apr 9, 2026

Update pyproject.toml
pdobbelaere
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58e0ef4

Commits on Apr 13, 2026

restart_latest -> foundation_model
pdobbelaere
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438ceee