Merge branch 'master' into compathelper/new_version/2024-09-09-00-56-…

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JuliaMolSim · Sep 19, 2024 · 9e2da28 · 9e2da28
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diff --git a/docs/src/guide/introductory_resources.md b/docs/src/guide/introductory_resources.md
@@ -33,7 +33,7 @@ see [Publications](@ref).
   Two-day workshop at MIT centred around DFTK by M. F. Herbst,
   in particular the [summary of DFT theory](https://michael-herbst.com/teaching/2022-mit-workshop-dftk/2022-mit-workshop-dftk/DFT_Theory.pdf).
 
-## Textbooks
+## Textbooks and reviews
 
 - [Density Functional Theory](https://doi.org/10.1007/978-3-031-22340-2)
   edited by Eric Cancès and Gero Friesecke (Springer, 2023):
@@ -48,6 +48,10 @@ see [Publications](@ref).
   most common methods of the field (lattices, pseudopotentials, DFT, ...)
   from the perspective of a physicist.
 
+- [DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science](https://doi.org/10.1039/D2CP02827A) (2022):
+  Discussion-style review articles providing insightful viewpoints of many
+  researchers in the field (physics, chemistry, maths, applications).
+
 - [A Mathematical Introduction to Electronic Structure Theory](http://dx.doi.org/10.1137/1.9781611975802)
   by L. Lin and J. Lu (SIAM, 2019):
   Monograph attacking DFT from a mathematical angle.

diff --git a/docs/src/publications.md b/docs/src/publications.md
@@ -53,6 +53,10 @@ Additionally the following publications describe DFTK or one of its algorithms:
 The following publications report research employing DFTK as a core component.
 Feel free to drop us a line if you want your work to be added here.
 
+- M. F. Herbst, V. H. Bakkestuen, A. Laestadius.
+  [*Kohn-Sham inversion with mathematical guarantees*](https://arxiv.org/abs/2409.04372) (2024).
+  ([Supplementary material and computational scripts](https://github.com/mfherbst/supporting-my-inversion)).
+
 - J. Cazalis.
   [*Dirac cones for a mean-field model of graphene*](https://doi.org/10.2140/paa.2024.6.129)
   Pure and Appl. Anal., **6**, 1 (2024).

diff --git a/examples/analysing_scf_convergence.jl b/examples/analysing_scf_convergence.jl
@@ -28,7 +28,7 @@ using DFTK
 using LazyArtifacts
 import Main: @artifact_str # hide
 
-al_supercell = bulk(:Al) * (4, 1, 1)
+al_supercell = bulk(:Al; cubic=true) * (4, 1, 1)
 system_Al = attach_psp(al_supercell;
                        Al=artifact"pd_nc_sr_pbe_standard_0.4.1_upf/Al.upf")
 

diff --git a/test/external/atoms_calculators.jl b/test/external/atoms_calculators.jl
@@ -37,12 +37,13 @@
         @test austrip.(virial) ≈ hcat(ref_virial...) rtol=1e-3
     end
 
-    let
-        calculator_cheap = DFTKCalculator(;
-            model_kwargs=(; temperature=1e-3, functionals=LDA()),
-            basis_kwargs=(; kgrid=[1, 1, 1], Ecut=5.0),
-            scf_kwargs=(; tol=1e-4),
-        )
-        test_energy_forces_virial(perturbed_system, calculator_cheap)
-    end
+    # TODO Since the most recent AtomsCalculator update (Aug 2024) this is broken
+    # let
+    #     calculator_cheap = DFTKCalculator(;
+    #         model_kwargs=(; temperature=1e-3, functionals=LDA()),
+    #         basis_kwargs=(; kgrid=[1, 1, 1], Ecut=5.0),
+    #         scf_kwargs=(; tol=1e-4),
+    #     )
+    #     test_energy_forces_virial(perturbed_system, calculator_cheap)
+    # end
 end