[codex] support NHC temperature ramps - #14
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klxuyfk
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July 16, 2026 04:37
klxuyfk
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I checked that it's implemented colectly
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Summary
MDALGO=2andMDALGO=4NHC_PERIODand convert it to ASE damping time asNHC_PERIOD * POTIMRoot Cause
ASE
NoseHooverChainNVTin current environments does not exposeset_temperature(), while VPMDK's ramp updater expected thermostat drivers to support it. That madeTEENDtemperature ramps fail for Nose-Hoover chain runs after the first MD step.Impact
Users can now run positive-temperature
TEBEGtoTEENDramps with VPMDK's Nose-Hoover chain path. If the installed ASE version lacks bothset_temperature()and the expected compatible internal thermostat state, VPMDK raises a clear error instead of surfacing anAttributeError.Validation
pytest -m "not integration" -qMDALGO=4,TEEND != TEBEG,NHC_PERIOD, andNHC_NCHAINScompleted successfully