feat: adjust potential range against box geometry dialog #1992
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aboswel
changed the title
trisyoungs
requested changes
Oct 23, 2024
…nly calling at setupIteration
trisyoungs
reviewed
Oct 24, 2024
Co-authored-by: Tristan Youngs <[email protected]>
Co-authored-by: Tristan Youngs <[email protected]>
Co-authored-by: Tristan Youngs <[email protected]>
Co-authored-by: Tristan Youngs <[email protected]>
trisyoungs
approved these changes
Dec 13, 2024
Co-authored-by: Tristan Youngs <[email protected]>
Co-authored-by: Tristan Youngs <[email protected]>
Co-authored-by: Tristan Youngs <[email protected]>
Co-authored-by: Tristan Youngs <[email protected]>
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Auto-adjust pair potential range when adding configurations #1206
Before starting a simulation, current configuration box sizes are retrieved, and their inscribed sphere radius calculated, the smallest of which is compared to the Pair Potential Range. If this radius is lower than the range, a dialog is called asking the user if they want the range to be reduced to the highest acceptable value before running the simulation.