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Generalise n2p2 version check #22

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ElliottKasoar opened this issue Dec 8, 2022 · 1 comment
Open

Generalise n2p2 version check #22

ElliottKasoar opened this issue Dec 8, 2022 · 1 comment
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enhancement New feature or request janus

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@ElliottKasoar
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We currently check two hard-coded versions of n2p2: https://github.com/stfc/CC_HDNNP/blob/main/src/cc_hdnnp/active_learning.py#L1012. As this is based on a bug fix introduced in v2.1.1, we may instead be able to check that the current version is more recent than this, preventing the need to continue to add further versions manually.

@ElliottKasoar ElliottKasoar added the enhancement New feature or request label Dec 8, 2022
@ElliottKasoar
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ElliottKasoar commented Jan 6, 2023

Relatively minor, but also note that the current return description has not been updated with the newest version check: https://github.com/stfc/CC_HDNNP/blob/main/src/cc_hdnnp/active_learning.py#L996, and similarly for the parameter description when extrapolation_format is passed to _read_log: https://github.com/stfc/CC_HDNNP/blob/main/src/cc_hdnnp/active_learning.py#L1051.

These would require further changes for a more general check.

@alinelena alinelena added the janus label Feb 3, 2024
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