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AL does not terminate when all QM computations are failing #122

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juraskov opened this issue Dec 9, 2024 · 0 comments
Open

AL does not terminate when all QM computations are failing #122

juraskov opened this issue Dec 9, 2024 · 0 comments
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enhancement New feature or request

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@juraskov
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juraskov commented Dec 9, 2024

Currently, the AL continues until the maximum number of cycles even when no new structures are added and QM computations are failing. We should add a check of this behaviour and possibly terminate the AL loop when this happens to avoid wasting time and computational resources.
@juraskov juraskov added the enhancement New feature or request label Dec 9, 2024
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