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Python Nested Sampling for Materials, the Next Generation
Add a CI action that runs the tests automatically for every PR (see examples in, e.g. https://github.com/libAtoms/workflow/blob/main/.github/workflows/pytests.yml)
The aspect ratio change of the simulation cell should be limited - what's being done currently? This should probably be a keyword as well, maybe with a sensible default as 0.8?
We should have a keyword to set the pressure for the simulation (I think the default is 0.0?)
confirm that entropy calculation is OK, as recently discussed in https://gaborcsanyi.slack.com/archives/C53HKH341/p1677809789313149 for original pymatnest analysis scripts.
Add support for TE-HMC?
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