Merge remote-tracking branch 'origin/main' into docs-up

Author: Alexsp32

docs/Project.toml

@@ -18,7 +18,6 @@ NQCDistributions = "657014a1-bd25-4aa2-92cb-cbcede0310ad"
 NQCDynamics = "36248dfb-79eb-4f4d-ab9c-e29ea5f33e14"
 NQCModels = "c814dc9f-a51f-4eaf-877f-82eda4edad48"
 Plots = "91a5bcdd-55d7-5caf-9e0b-520d859cae80"
-PyCall = "438e738f-606a-5dbb-bf0a-cddfbfd45ab0"
 PythonCall = "6099a3de-0909-46bc-b1f4-468b9a2dfc0d"
 RingPolymerArrays = "81cd853e-d334-476c-b156-f95acc8a32dc"
 StaticArrays = "90137ffa-7385-5640-81b9-e52037218182"

docs/make.jl

@@ -27,6 +27,8 @@ end
         assets=["assets/favicon.ico", "assets/citations.css"],
         size_threshold = 5000*1024,
         example_size_threshold = 8000*1024,
+        size_threshold = 5000*1024,
+        example_size_threshold = 8000*1024,
     ),
     authors="James Gardner and contributors.",
     pages=[
@@ -38,6 +40,7 @@ end
         "NQCModels.jl" => Any[
             "NQCModels/overview.md"
             "NQCModels/combining_models.md"
+            "NQCModels/combining_models.md"
             "NQCModels/analyticmodels.md"
             "NQCModels/machinelearningmodels.md"
             "NQCModels/fullsizemodels.md"

docs/src/NQCModels/machinelearningmodels.md

@@ -90,10 +90,13 @@ h2.set_calculator(calc)
 We can obtain the energies and forces from `ase` directly in the usual way, converting
 them to atomic units using [UnitfulAtomic](https://github.com/sostock/UnitfulAtomic.jl).
 
+
 ```julia-repl
 using Unitful, UnitfulAtomic;
 austrip(pyconvert(Float64,h2.get_total_energy()) * u"eV")
 austrip.(pyconvert(Matrix{Float64}, h2.get_forces()) .* u"eV/Å")
+austrip(pyconvert(Float64,h2.get_total_energy()) * u"eV")
+austrip.(pyconvert(Matrix{Float64}, h2.get_forces()) .* u"eV/Å")
 ```
 
 !!! warning

docs/src/examples/reactive_scattering.md

@@ -32,6 +32,7 @@ surface (`height` keyword) with a normal incidence.
     As usual, all quantities default to atomic units. Here we use [Unitful](https://painterqubits.github.io/Unitful.jl/stable/)
     to input the translational energy and height using different units, where they are later converted internally.
 
+```julia @example h2scatter
 ```julia @example h2scatter
 using NQCDynamics
 using Unitful