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New functionality#34

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vegardjervell merged 165 commits intomainthermotools/KineticGas:mainfrom prep_mergethermotools/KineticGas:prep_mergeCopy head branch name to clipboardNov 8, 2024

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Commits on Oct 13, 2023

• Added QuantumMie (FH-Mie) model.

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Commits on Oct 20, 2023

• Implemented proper handling of effective parameters for QuantumMie, including better root solvers.

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• Implemented non-additive BH-diameter override

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Commits on Oct 25, 2023

• Initial commit for Sutherland model.

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Commits on Nov 3, 2023

• Implemented Van der Waals alpha for QuantumMie.

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Commits on Nov 15, 2023

• Added Zarate definition of Soret coefficient.

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Commits on Nov 20, 2023

• Ensuring that zarate formulation for diffusion also works for binaries.

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• Changed conductivity_matrix T-Psi formulation from (T, c) to (T, p)

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• Ensuring that dependent_idx defaults to last component when None is supplied.

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Commits on Dec 8, 2023

• Implemented contribution to thermal conductivity from internal degrees of freedom

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• Merge branch 'main' into cond_cp

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Commits on Dec 9, 2023

• Merge branch 'zarate_soret' into Tpsi

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• Merge branch 'main' into Tpsi

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• Merge branch 'Tpsi' into cond_cp

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Commits on Feb 12, 2024

• Methods to generate effective Mie potential for QuantumMie.

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Commits on Feb 15, 2024

• Cleaning up const qualifiers

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• Initial implementation of g0 and g1. Still untested.

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• Merge branch 'main' into clean_const

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• Merge branch 'clean_const' into sutherland

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• Merge branch 'main' into sutherland

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• Sutherland rdf_g0 and rdf_g1 terms tested to reproduce MieKinGas value.

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Commits on Feb 19, 2024

• Implemented and tested full rdf at contact for Sutherland, now reproduces MieKinGas.

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• Implemented a couple convenience functions for testing.

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Commits on Feb 20, 2024

• Cleaned up tests for radial distribution function.

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• Renamed get_contact_diameters -> get_collision_diameters

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• Moved computation of collision diameter to Spherical class. Inheriting classes should override get_b_max(double T), which handles the cases in which the computation of b_max fails.

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• Cleaned up headers and encapsulation.

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• Merge branch 'sutherland' into fh_mie

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Commits on Feb 22, 2024

• Reformatted fluid files to work better with QuantumMie. Wrote and tested initialisation. Tested calling the potential function at different temperatures, and generating effective Mie potentials.

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Commits on Feb 27, 2024

• Sutherland model appears to work for QuantumMie now. Tested that QuantumMie gives close to the same RDF as an effective Mie potential in tests/Qmie.py"

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Commits on Feb 28, 2024

• Prevent the use of Fokin-Correlations for non-physical collision integrals.

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• More conservative encapsulation in KineticGas and Spherical.

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• QuantumMie now passes test suite.

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• Setting Cmake policy.

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• Re-adding all models to test list.

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Commits on Feb 29, 2024

• Removed lagging print statements.

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Commits on Mar 3, 2024

• Correcting type hint for fh_order.

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• Merge branch 'cond_cp' into fh_mie

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Commits on Apr 11, 2024

• Fixed bug in RDF.

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• Ported RDF patch to Sutherland.

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Commits on Apr 16, 2024

• Merge branch 'main' into fh_mie

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• Cleanup after merge.

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Commits on Apr 17, 2024

• Maybe fixed RDF at contact for Sutherland.

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• Remove confusing, unneccessary and bug-prone argument from rdf_chi_func and derivative

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Commits on Apr 18, 2024

• Cleaning up.

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Commits on Apr 22, 2024

• Using eps_eff for g2 correction.

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Commits on Apr 25, 2024

• Implemented Modified Tang-Toennis potential for Argon.

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• Bindings for Ab Initio argon potential.

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• Finished and tested Modified Tang-Toennis potential for Argon.

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Commits on Apr 30, 2024

• Collision diameter tested, checked dimensionless relative distribution numerically.

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Commits on May 8, 2024

• Preventing inf in Sutherland potential. (Divide before power)

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• Testing new collision diameters.

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Commits on May 10, 2024

• Speeding up integration by not overkilling on integral resolution.

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• No unnessecary override of collision diameter. Expose set_cd_model binding for MieKinGas.

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• Clean out some prints, prevent unnessecary computation of collision diameter.

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Commits on May 15, 2024

• Improved robustness of Sutherland constructor, and added compatibility with ThermoPack Sutherland EoS

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• Updating tests, and ensuring everything passes.

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Commits on May 16, 2024

• Add dummy methods for idealenthalpysingle to IdealGas and HardSphereEoS. NOTE: New collision diameter is currently only implemented for single components, meaning that tests for binary component or…

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• Implemented new collision diameter for multicomponent systems

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• Bump version to 2b1.dev1, and build new wheels.

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Commits on May 23, 2024

• Added new parametrisation of eta_eff for RDF from Tage.

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• Clean up docstrings.

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Commits on Jun 3, 2024

• Implemented two new collision diameter models: Energy transfer length, and correlation for viscosity collision diameter

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Commits on Jun 13, 2024

• Implemented all considered transfer length models

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Commits on Jun 14, 2024

• Cleaned up transfer length code structure

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Commits on Jun 18, 2024

• Consistent syntax for std::vector.

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• Started implementing pure cpp.

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Commits on Jun 20, 2024

• Implemented init without python, including init of thermopack eos. Tested viscosity and FoR transformation for AR/KR/NE mixture.

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Commits on Jun 21, 2024

• Implemented C++ side thermal conductivity, and fluid file path

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Commits on Jul 28, 2024

• Merge branch 'main' into pure_cpp

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• Add external c++ dependencies as submodules.

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• Integrate pure-cpp build with new build system, and update paths to use submodules.

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• Delete thermopack symlink.

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• Add thermopack as submodule.

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• Implement C++ side diffusion coefficient calculations.

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• Implemented thermal diffusion.

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Commits on Jul 29, 2024

• Implement generic EoS interface instead of relying on a pointer to Thermo.

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• Running tests on all pushes.

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• Only including eos_interface.h when compiling with -DNOPYTHON.

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• Ensure fluid dir is copied to pykingas.

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• Ensuring fluid files are included in pykingas.

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• Remove redundant copying of fluids.

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Commits on Aug 2, 2024

• Merge branch 'pure_cpp' into autodiff

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• Consolidate KineticGas_properties to use transfer lengths.

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• Use autodiff instead of numerical derivatives in ModTangToennis.

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• Implement potential with autodiff as default, keep existing analytic derivatives as overrides.

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• Fix bindings to work with autodiff.

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Commits on Aug 7, 2024

• Implement Extended Sutherland C++ side and output tests for sutherland RDF.

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Commits on Aug 8, 2024

• Handle setting of internal model state (density and temperature dependence of potential) in the KineticGas class

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Commits on Aug 14, 2024

• First attempt at MTL correlation.

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Commits on Aug 15, 2024

• Currently best correlations for MTL and ETL.

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Commits on Aug 28, 2024

• Adding comments on transfer lengths.

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• Implement PyWrapper for python-side implementation of eos objects.

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• Change ifdef guards for python-specific code sections to specify when to include python-specific code, rather than when to exclude cpp-specific code

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• Modify ideal-gas case to use the ThermoPack ideal class, and modify init and update methods to ensure that the C++ side uses the same EoS object as the python side.

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• More status output from cmake config file.

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Commits on Sep 4, 2024

• Implement Axilrod-Teller corrected Tang-Toennies potential. Add necessary params to Argon fluid file.

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• Merge commit '6d0538a6f88e9fd38988fab0e17f208acd9bc08a' into axilrod_teller

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• Finished first implementation of Axilrod-Teller correction for Tang-Toennies potential

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Commits on Sep 5, 2024

• Ensuring that multithreading methods respect density dependent potentials.

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• Implement methods to get effective params and vdw_alpha for AT-corrected potentials.

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Commits on Sep 6, 2024

• Implement weighted_simpson to speed up transfer length calculation

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• Implement ModTangToennies potential that doesn't go via double.

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• More readable status output.

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• Only compute transfer lengths if necessary.

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• Speed up transfer length calculations

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Commits on Oct 9, 2024

• Update docpages

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Commits on Oct 11, 2024

• Improve feedback for missing thermopack installation.

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• Clean up, fix linux RPATH, and update workflow.

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• Fix test workflow.

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• Defaulting to submodule if thermopack_dir is not set.

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• Defaulting to submodule if thermopack_dir is not set.

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• Update submodules.

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• Better handling of EoS pointer. Workaround for thermopack cmake build bug.

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• Fix build path.

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• Ensuring set_eos is properly wrapped by pybind.

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• Lower thermopack version requirement.

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• Actually install pytest ...

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Commits on Oct 14, 2024

• Add pytest optional dependency.

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Commits on Oct 15, 2024

• Handle platform specific search paths for fluid directory.

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Commits on Oct 16, 2024

• Update submodules and fix search path for thermopack if installation is not found.

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• Update docs and clean up links.

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• Fix typo in include path.

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Commits on Oct 17, 2024

• Try downloading thermopack from latest release in actions.

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• Follow links when downloading thermopack.

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• Correct environment variable for thermopack_dir.

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• Also download latest thermopack wheel.

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• Try setting rpath to link path also on macOS.

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• Add matplotlib test dependency.

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• Install with test dependencies.

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• Fix duplicate definition of thermal_conductivity_tp and test.

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• Format and clear compiler warnings.

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• Add testing of windows to workflow.

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Commits on Oct 21, 2024

• Implement kinematic viscosity and thermal diffusivity.

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• Merge commit 'f2ec30edbd8c1a3f24a0fbd8e8f1d978575987df' into merge_speedup

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Commits on Oct 22, 2024

• Moved transfer length utility functions to KineticGas, and exposed method to view valid models.

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• Indicating which model is the default.

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Commits on Oct 24, 2024

• Dont output (default) twice in model identifier.

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Commits on Oct 30, 2024

• Cleaning up comments and removing obsolete code.

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• Add Units struct to C++ side.

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Commits on Nov 4, 2024

• Remove redundant python-side computations. All work is being done on the C++ side now.

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• Fix bugs in initialisation sequence, and in C++ side interdiffusion

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Commits on Nov 6, 2024

• Expose some of the utility methods in Spherical.

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• Actually initialize zarate_x matrix before adding stuff to it.

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• Correctly recurse through Fokin correlation for collision integrals. Also clean out obsolete python-side code. Models as of now reproduce results from CUI paper.

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• Fix construction of Units structure on C++ side.

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Commits on Nov 7, 2024

• Fix C++ side computation of internal contribution to thermal conductivity.

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• Fix include order.

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• Added test grid to detect if output changes, will be expanded to include more properties in the future.

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• Ensure pandas test dependency is installed when testing.

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Commits on Nov 8, 2024

• Install thermopack wheel in windows workflow.

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• Properly set environment variable in Windows.

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  b01f90d

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• Fix windows workflow.

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  18c8e09

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• Windows nests stuff when unzipping ...

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  453494a

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• Widows env variables ...

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  0c4258a

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• Fix windows fluid dir path.

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• Fluid path on windows ...

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  a519e17

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• Windows fluid file path ...

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  4a6565b

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• Get thermopack files in cibuildwheel workflow.

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  d8a2239

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• Pass environment variables to cibw.

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  b4fbc54

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• Powershell syntax ...

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  56a3b15

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• Powershell syntax ...

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  11d85ec

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• Windows stuff

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  343357b

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• Windows stuff

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  4e75cfd

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• Windows stuff

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  d088835

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