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molmod / psiflow

scalable molecular simulation
https://molmod.github.io/psiflow/
MIT License
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temperature ramp during sequential learning #23

Closed svandenhaute closed 11 months ago

svandenhaute commented 11 months ago

The temperature ramp which is applied during sequential learning does not result in correct temperature increases -- the corresponding test in test_learning.py is also incomplete.

svandenhaute commented 11 months ago

The issue was that in iteration 0, walker temperatures were not initialized to the starting temperature in the ramp. If the initial temperature is even lower, than this results in incorrect behavior.