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New ML energy solvers: Nequip and MLIP-3 #73

Merged
merged 16 commits into from
Nov 6, 2024
Merged

New ML energy solvers: Nequip and MLIP-3 #73

merged 16 commits into from
Nov 6, 2024

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yomichi
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@yomichi yomichi commented Nov 6, 2024 •
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NequIP and MLIP-3 are newly supported as energy solvers.

Additionally, train.exe_command of input.toml also takes a table with keys train and generate as well as a list like

[train.exe_command]
train = "train.x"
generate = "generate.x"

@yomichi yomichi merged commit ba75fd9 into develop Nov 6, 2024
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@yomichi @ykonishi