Add support for Langevin_BAOAB in wfl.generate.md #362
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… extxyz from ConfigSet
… as extxyz writing of constraints and lack of converged() method for optimizers
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Support
Langevin_BAOAB(not yet widely available, but hopefully will be soon) which can do variable cell, non-hydrostatic, Langevin, as well as NPH (not as well tested).Also, major refactor of
wfl.generate.mdto make it possible to override arbitrary per-configkwargs, not justtemperatureandpressure.