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nvt-csvr ensemble doesn't support temperature ramp #413

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k-harris27 opened this issue Feb 10, 2025 · 0 comments · Fixed by #414

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bug

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k-harris27 commented Feb 10, 2025

Performing an MD simulation with the nvt-csvr ensemble and a temperature ramp, e.g. config.yml:

ensemble: nvt-csvr
struct: NaCl.cif
temp-start: 200
temp-end: 300
temp-step: 20
temp-time: 2
steps: 5
temp: 300

Returns

AttributeError: 'Bussi' object has no attribute 'set_temperature'

k-harris27 mentioned this issue

Fix CSVR temperature ramp #414

Merged

1 task

ElliottKasoar added the bug label

ElliottKasoar closed this as completed in #414

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