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Replace ase ExpCellFilter with FrechetCellFilter in Relaxer #636

Merged
merged 6 commits into from
Dec 8, 2023
Merged

Replace ase ExpCellFilter with FrechetCellFilter in Relaxer #636

merged 6 commits into from
Dec 8, 2023

Commits on Dec 7, 2023

  1. replace ExpCellFilter with FrechetCellFilter in Relaxer

    @janosh
    janosh committed Dec 7, 2023
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  2. update test_(mace|chgnet)_relax_maker

    @janosh
    janosh committed Dec 7, 2023
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  3. install ase from git since no release with FrechetCellFilter available

    @janosh
    janosh committed Dec 7, 2023
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  4. fix typo and doc string format to numpy

    @janosh
    janosh committed Dec 7, 2023
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  5. bump chgnet to v0.3.3 in strict deps

    @janosh
    janosh committed Dec 7, 2023
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Commits on Dec 8, 2023

  1. fix failing test_elastic_wf was using m3gnet which predicts negative … 

    …bulk modulus causing pydantic validation error, same with chgnet, MACE works fine
    @janosh
    janosh committed Dec 8, 2023
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