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i-PI anisotropic barostat implementation is constant stress, not constant volume #57

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svandenhaute opened this issue Nov 29, 2024 · 0 comments
Open

i-PI anisotropic barostat implementation is constant stress, not constant volume #57

svandenhaute opened this issue Nov 29, 2024 · 0 comments

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@svandenhaute
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See description here: https://docs.ipi-code.org/input-tags.html#barostat

This implies that the volume_constrained attribute of the Walker class makes little sense.
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@svandenhaute