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Allow user to override the q-scaler reset - #1605

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brucefan1983 merged 2 commits into
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enh/allow-user-to-override-q_scaler-reset
Jul 12, 2026
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Allow user to override the q-scaler reset#1605
brucefan1983 merged 2 commits into
masterfrom
enh/allow-user-to-override-q_scaler-reset

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@erhart1

@erhart1 erhart1 commented Jul 10, 2026

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This PR introduces the import_q_scaler input parameter for nep.If set to 1 the q_scaler will taken from the nep.txt file available in the run directory. This allows a user to override the reinitialization of the q_scaler on restart. This behavior is necessary for truthful fine-tuning based on externally provided restart files. The fine_tune command does this already internally.

@erhart1 erhart1 changed the title Enh/allow user to override q scaler reset Allow user to override the q-scaler reset Jul 10, 2026
@erhart1

erhart1 commented Jul 10, 2026

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FYI @elindgren

@brucefan1983

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It seems this PR assumed the local (small) model to be fine-tuned is from NEP89, but I will merge it and let extension to be done in the future. @erhart1

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brucefan1983 merged commit b7ec9da into master Jul 12, 2026
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brucefan1983 deleted the enh/allow-user-to-override-q_scaler-reset branch July 21, 2026 08:18
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2 participants