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Add options to access the energy, force, stress in ase supported format #89

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merged 9 commits into from
Sep 14, 2024

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thangckt
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@thangckt thangckt commented Sep 12, 2024

This PR solve issue #87, and may be solve also issue #61

Usage:

sevenn_graph_build -f ase my_train_data.extxyz 5.0 --kwargs energy_key='my_energy' force_key=`my_force` stress_key=`my_stress`

@thangckt
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thangckt commented Sep 12, 2024

hi @YutackPark
please review it

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Thanks for your contribution. I agree with the idea that prefer y_* keys of Atoms over calculator results. Some other SevenNet functionality are adopted to this change.

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2 participants