refactor: remove heating ramps from all melt-quench protocols; unify pre-equilibration as stage 0#414
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refactor: remove heating ramps from all melt-quench protocols; unify pre-equilibration as stage 0#414Atilaac wants to merge 1 commit into
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… pre-equilibration as stage 0 ## Summary Four protocols (pmmcs, bmp, bjp, du_teter) ramped NVT from temperature_low to temperature_high as their first stage. The new melt-quench protocols equilibrate the liquid directly at the melt temperature from the random configuration; the old ramp added cost and confusing thermo traces without changing the physics, and it diverged from SHIK/yang2026, which never had one. All six protocols now share the explicit stage-0 pre-equilibration introduced for SHIK in #412 (Langevin + nve/limit via the runner's fix override): stage 0 relaxes the random structure at temperature_high, then the protocol equilibrates the melt directly at that temperature. The Config-injection path (append_melt_block / melt_block_lines) is deleted; potential Configs are never modified by any protocol. ## Breaking changes - `heating_rate` removed from melt_quench_simulation, run_melt_quench (also from its result dict), and submit_viscosity_workflow; `heating_steps` removed from MeltQuenchParams.
Atilaac
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type: refactor
Codecov Report✅ All modified and coverable lines are covered by tests. 📢 Thoughts on this report? Let us know! |
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I'll be on vacation next week, so I'll ask marcel to have a look - thanks to both! |
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Summary
Four protocols (pmmcs, bmp, bjp, du_teter) ramped NVT from temperature_low to temperature_high as their first stage. The new melt-quench protocols equilibrate the liquid directly at the melt temperature from the random configuration; the old ramp added cost and confusing thermo traces without changing the physics, and it diverged from SHIK/yang2026, which never had one.
All six protocols now share the explicit stage-0 pre-equilibration introduced for SHIK in #412 (Langevin + nve/limit via the runner's fix override): stage 0 relaxes the random structure at temperature_high, then the protocol equilibrates the melt directly at that temperature. The Config-injection path (append_melt_block / melt_block_lines) is deleted; potential Configs are never modified by any protocol.
Breaking changes
heating_rateremoved from melt_quench_simulation, run_melt_quench (also from its result dict), and submit_viscosity_workflow;heating_stepsremoved from MeltQuenchParams.