Update ase to >=3.27, Use MelchionnaNPT #665
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harveydevereux
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Will it also be possible to use the new LangevinBAOAB thermostat? This is very flexible and can be used for several different ensembles. It seems to be pretty good! https://ase-lib.org/ase/md.html#langevin-hoover-baoab-dynamics |
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not in this PR.. will need a separate PR for a feature addition. |
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Closes #652