atomec-project / atoMEC

Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.
https://atomec-project.github.io/atoMEC/
BSD 3-Clause "New" or "Revised" License
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Fix error in `CalcPressure` function (attempt #2) #156

Closed timcallow closed 2 years ago

timcallow commented 2 years ago

The ISModel.CalcPressure function is maintained for backwards compatibility, but had an error in the call to the new postprocess.pressure.finite_diff function. This PR resolves that error, and also introduces a check to prevent users trying to change the values of nmax and lmax from those used in the original calculation.