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Python access to instantaneous pressure #5038

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RudolfWeeber opened this issue Feb 3, 2025 · 0 comments
Open

Python access to instantaneous pressure #5038

RudolfWeeber opened this issue Feb 3, 2025 · 0 comments

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@RudolfWeeber
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Teh instantaneous pressure (on the fly calculated during force calculaiton for NPT) is currently not accessible from Python.
To allow testings, add
system.analysis.get_instantaneous_pressure() fand ...virials()
This can then return the value from the core (currently i the nptiso global, but to be moved into the System class)
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@RudolfWeeber