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[codex] support NHC temperature ramps - #14

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klxuyfk merged 1 commit into
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codex/nhc-temperature-ramp
Jul 16, 2026
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[codex] support NHC temperature ramps#14
klxuyfk merged 1 commit into
mainfrom
codex/nhc-temperature-ramp

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@klxuyfk

@klxuyfk klxuyfk commented Jul 3, 2026

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Summary

  • add Nose-Hoover chain temperature ramp updates for MDALGO=2 and MDALGO=4
  • parse VASP-style NHC_PERIOD and convert it to ASE damping time as NHC_PERIOD * POTIM
  • add clear runtime errors for incompatible ASE NHC internals, disabled NHC chain settings, and non-positive NHC temperatures
  • document the Python API, INCAR tags, and CLI behavior for NHC ramps

Root Cause

ASE NoseHooverChainNVT in current environments does not expose set_temperature(), while VPMDK's ramp updater expected thermostat drivers to support it. That made TEEND temperature ramps fail for Nose-Hoover chain runs after the first MD step.

Impact

Users can now run positive-temperature TEBEG to TEEND ramps with VPMDK's Nose-Hoover chain path. If the installed ASE version lacks both set_temperature() and the expected compatible internal thermostat state, VPMDK raises a clear error instead of surfacing an AttributeError.

Validation

  • pytest -m "not integration" -q
  • short real-ASE smoke run with MDALGO=4, TEEND != TEBEG, NHC_PERIOD, and NHC_NCHAINS completed successfully

@klxuyfk
klxuyfk marked this pull request as ready for review July 16, 2026 04:37

@klxuyfk klxuyfk left a comment

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I checked that it's implemented colectly

@klxuyfk
klxuyfk merged commit 68f9528 into main Jul 16, 2026
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@klxuyfk
klxuyfk deleted the codex/nhc-temperature-ramp branch August 8, 2026 06:00
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