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mphowardlab / relentless

Computational materials design, with less code.
https://relentless.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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Rearrange barostat arguments for Langevin Dynamics during next major revision #235

Open clpetix opened 7 months ago

clpetix commented 7 months ago

A barostat was added for volume annealing. To avoid breaking existing scripts, the barostat is the last argument; however, we should rearrange these during the next major revision to make more sense (e.g. putting the barostat next to the temperature).