Merge branch 'main' into fk_github_ci

tdep-developers · Dec 4, 2024 · 24ab44d · 24ab44d
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diff --git a/README.md b/README.md
@@ -15,10 +15,12 @@ Briefly summarized, the package provides all the tools you need to build accurat
 
 - `phonon_dispersion_relations`: Calculate phonon dispersion relations and related harmonic thermodynamic properties from the second-order force constants.
 
-- `thermal_conductivity`: Compute thermal transport by solving the phonon Boltzmann transport equation with perturbative treatment of third-order anharmonicity.
+- `thermal_conductivity`: Compute thermal transport in the mode-coupling formalism including third- and fourth-order anharmonicity.
 
 - `lineshape`: Compute phonon spectral functions including lifetime broadening and shifts for single q-points, q-point meshes, or q-point paths in the Brillouin zone. The grid mode computes _spectral_ thermal transport properties as well.
 
+- `thermal_conductivity_2023`: Compute thermal transport by solving the phonon Boltzmann transport equation with perturbative treatment of third-order anharmonicity. Legacy implementation, the significantly improved program thermal_conductivity should be used!
+
 More details, examples, and theoretical background can be found in the [online documentation](https://tdep-developers.github.io/tdep/program). See [below](#how-to-cite) which references should be cited for which program.
 
 ## Tutorials

diff --git a/build_things.sh b/build_things.sh
@@ -144,6 +144,7 @@ atomic_distribution
 pack_simulation
 refine_structure
 thermal_conductivity
+thermal_conductivity_2023
 anharmonic_free_energy
 "
 
@@ -213,7 +214,6 @@ cd src/libflap
 cd ../../
 
 
-
 # go through them and compile
 for code in ${listofcodes}
 do

diff --git a/docs/media/monte_carlo_grid.png b/docs/media/monte_carlo_grid.png
diff --git a/docs/program/README.md b/docs/program/README.md
@@ -26,4 +26,6 @@
 
 [`refine_structure`: Clean up input structures with imprecise symmetry.](refine_structure.md)
 
-[`phasespace_surface`: Compute the phonon scattering phase space.](phasespace_surface.md)
+[`phasespace_surface`: Compute the phonon scattering phase space.](phasespace_surface.md)
+
+[`thermal_conductivity_2023`: Compute thermal transport by solving the phonon Boltzmann transport equation with perturbative treatment of third-order anharmonicity. Older implementation, the new program should be used.](thermal_conductivity_2023.md)