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data.py add ase_atoms_(to|from)_zip #120

Merged
merged 6 commits into from
Aug 4, 2024
Merged

data.py add ase_atoms_(to|from)_zip #120

merged 6 commits into from
Aug 4, 2024

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janosh
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@janosh janosh commented Aug 4, 2024

6e335e7 use ase_atoms_(to|from)_zip in data/mp/eda_mp_trj.py and renamed data/pmg_structs_to_ase_extxyz.py (prev models/mace/json_to_extxyz.py)
87f50b8 upload wbm_relaxed_atoms + wbm_initial_atoms to figshare and use files in test_mace.py and test_sevennet.py

janosh added 4 commits August 4, 2024 17:58
…/pmg_structs_to_ase_extxyz.py (prev models/mace/json_to_extxyz.py)
…s in test_mace.py and test_sevennet.py

prev pymatgen Structures were converted to ASE Atoms on the fly
@janosh janosh added enhancement New feature or request data Data loading and processing labels Aug 4, 2024
@janosh janosh force-pushed the add-wbm-as-ase-atoms branch from 91fab26 to 97692d6 Compare August 4, 2024 22:34
@janosh janosh merged commit 2314e61 into main Aug 4, 2024
3 of 5 checks passed
@janosh janosh deleted the add-wbm-as-ase-atoms branch August 4, 2024 22:34
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