Check for compatibility between box dimension and Lz for HOOMD versions

mphowardlab / relentless

Computational materials design, with less code.

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Check for compatibility between box dimension and Lz for HOOMD versions #230

Closed mphoward closed 10 months ago

mphoward commented 11 months ago

HOOMD 2 requires Lz > 0 for 2D simulations, but HOOMD >= 3 requires Lz = 0. relentless should make sure Lz is set appropriately based on the dimension recorded in the GSD file, and adjust it if it is incompatible with the version of HOOMD being used. Users would expect this to work seamlessly, and it also generates silent errors that are hard to debug otherwise.

mphoward commented 11 months ago

Before initializing from file, open it and do a check.