New functionality #34
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…ncluding better root solvers. Made some methods private in QuantumMie to ensure that they are only called as part of a call chain where sigma_eff and epsilon_eff have been computed first. These should be overridden later.
Also deleted a couple prints from testing of previous commit.
Also added pressure_tv to IdealGas, so that solvent FoR runs for idealgas=True
Formulation now uses nabla_T Psi(T, p, x), old formulation used nabla_T Psi(T, c, x)
…s of freedom Relation collected from SuperTRAPP documentation, doi.org/10.6028/NIST.IR.8209
A bunch of int and double arguments were unneccesarily passed as const int& and const double&. Also, some methods that could be const qualified were not. Some more work should be done on marking methods as const appropriately.
Note: The function gamma_corr previously only filled the upper half of the matrix it returned. This was OK, because the methods using the function used the symmetry of the matrix to retrieve values in the lower half. The function now fills the entire matrix, because only filling the upper half is just begging for bugs to appear in the future.
…g classes should override get_b_max(double T), which handles the cases in which the computation of b_max fails. Ensured that Sutherland model properly uses the IdealGas eos when initialised with is_idealgas=True, and that the ideal gas property is properly forwarded to the cpp model.
…ted initialisation. Tested calling the potential function at different temperatures, and generating effective Mie potentials.
…tumMie gives close to the same RDF as an effective Mie potential in tests/Qmie.py"
…the C++ side now.
Ensured that C++ side initialisation with directly supplying parameters works as it should, and move sigma and epsilon parameters to KineticGas class. Fixed some issues in interdiffusion, also in handling py PyWrapper for python-side supplied equation of state. NOTE: Some bugs are still hanging around (tests for issues and binary limit fail) but these seem to be semantic rather than logical bugs.
…Also clean out obsolete python-side code. Models as of now reproduce results from CUI paper.
…vity. Moved fluid utils to utils.h/.cpp Updated doc pages.
…ude more properties in the future. Modified workflow for windows build to properly install thermopack from downloaded wheel. Cleaned up docstrings and print statements.
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A bunch of new functionality
kinematic_viscosity,thermal_diffusivity, andsoret_coefficientzarate,zarate_xandzarate_wframes of reference (https://doi.org/10.1140/epje/i2019-11803-2)NOTE - There are a bunch of major changes in this PR, likely including things that will break something (even though tests pass). The build system has changed, and there is now a dependency on the
cppThermoPackwrapper (which in time should completely replace the dependency on thepycThermopackwrapper). However, there is just too much going on to wait any longer before merging this. I need to consolidate stuff. Sorry.