diff --git a/Manifest.toml b/Manifest.toml
new file mode 100644
index 0000000000..62779ec362
--- /dev/null
+++ b/Manifest.toml
@@ -0,0 +1,1186 @@
+# This file is machine-generated - editing it directly is not advised
+
+julia_version = "1.11.7"
+manifest_format = "2.0"
+project_hash = "251c1ec30f956f8704f135f3bdbf46f8076e9c93"
+
+[[deps.ADTypes]]
+git-tree-sha1 = "27cecae79e5cc9935255f90c53bb831cc3c870d7"
+uuid = "47edcb42-4c32-4615-8424-f2b9edc5f35b"
+version = "1.18.0"
+
+    [deps.ADTypes.extensions]
+    ADTypesChainRulesCoreExt = "ChainRulesCore"
+    ADTypesConstructionBaseExt = "ConstructionBase"
+    ADTypesEnzymeCoreExt = "EnzymeCore"
+
+    [deps.ADTypes.weakdeps]
+    ChainRulesCore = "d360d2e6-b24c-11e9-a2a3-2a2ae2dbcce4"
+    ConstructionBase = "187b0558-2788-49d3-abe0-74a17ed4e7c9"
+    EnzymeCore = "f151be2c-9106-41f4-ab19-57ee4f262869"
+
+[[deps.AbstractFFTs]]
+deps = ["LinearAlgebra"]
+git-tree-sha1 = "d92ad398961a3ed262d8bf04a1a2b8340f915fef"
+uuid = "621f4979-c628-5d54-868e-fcf4e3e8185c"
+version = "1.5.0"
+weakdeps = ["ChainRulesCore", "Test"]
+
+    [deps.AbstractFFTs.extensions]
+    AbstractFFTsChainRulesCoreExt = "ChainRulesCore"
+    AbstractFFTsTestExt = "Test"
+
+[[deps.Accessors]]
+deps = ["CompositionsBase", "ConstructionBase", "Dates", "InverseFunctions", "MacroTools"]
+git-tree-sha1 = "3b86719127f50670efe356bc11073d84b4ed7a5d"
+uuid = "7d9f7c33-5ae7-4f3b-8dc6-eff91059b697"
+version = "0.1.42"
+
+    [deps.Accessors.extensions]
+    AxisKeysExt = "AxisKeys"
+    IntervalSetsExt = "IntervalSets"
+    LinearAlgebraExt = "LinearAlgebra"
+    StaticArraysExt = "StaticArrays"
+    StructArraysExt = "StructArrays"
+    TestExt = "Test"
+    UnitfulExt = "Unitful"
+
+    [deps.Accessors.weakdeps]
+    AxisKeys = "94b1ba4f-4ee9-5380-92f1-94cde586c3c5"
+    IntervalSets = "8197267c-284f-5f27-9208-e0e47529a953"
+    LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
+    StaticArrays = "90137ffa-7385-5640-81b9-e52037218182"
+    StructArrays = "09ab397b-f2b6-538f-b94a-2f83cf4a842a"
+    Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
+    Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"
+
+[[deps.Adapt]]
+deps = ["LinearAlgebra", "Requires"]
+git-tree-sha1 = "7e35fca2bdfba44d797c53dfe63a51fabf39bfc0"
+uuid = "79e6a3ab-5dfb-504d-930d-738a2a938a0e"
+version = "4.4.0"
+weakdeps = ["SparseArrays", "StaticArrays"]
+
+    [deps.Adapt.extensions]
+    AdaptSparseArraysExt = "SparseArrays"
+    AdaptStaticArraysExt = "StaticArrays"
+
+[[deps.AliasTables]]
+deps = ["PtrArrays", "Random"]
+git-tree-sha1 = "9876e1e164b144ca45e9e3198d0b689cadfed9ff"
+uuid = "66dad0bd-aa9a-41b7-9441-69ab47430ed8"
+version = "1.1.3"
+
+[[deps.ArgTools]]
+uuid = "0dad84c5-d112-42e6-8d28-ef12dabb789f"
+version = "1.1.2"
+
+[[deps.ArrayInterface]]
+deps = ["Adapt", "LinearAlgebra"]
+git-tree-sha1 = "dbd8c3bbbdbb5c2778f85f4422c39960eac65a42"
+uuid = "4fba245c-0d91-5ea0-9b3e-6abc04ee57a9"
+version = "7.20.0"
+
+    [deps.ArrayInterface.extensions]
+    ArrayInterfaceBandedMatricesExt = "BandedMatrices"
+    ArrayInterfaceBlockBandedMatricesExt = "BlockBandedMatrices"
+    ArrayInterfaceCUDAExt = "CUDA"
+    ArrayInterfaceCUDSSExt = "CUDSS"
+    ArrayInterfaceChainRulesCoreExt = "ChainRulesCore"
+    ArrayInterfaceChainRulesExt = "ChainRules"
+    ArrayInterfaceGPUArraysCoreExt = "GPUArraysCore"
+    ArrayInterfaceMetalExt = "Metal"
+    ArrayInterfaceReverseDiffExt = "ReverseDiff"
+    ArrayInterfaceSparseArraysExt = "SparseArrays"
+    ArrayInterfaceStaticArraysCoreExt = "StaticArraysCore"
+    ArrayInterfaceTrackerExt = "Tracker"
+
+    [deps.ArrayInterface.weakdeps]
+    BandedMatrices = "aae01518-5342-5314-be14-df237901396f"
+    BlockBandedMatrices = "ffab5731-97b5-5995-9138-79e8c1846df0"
+    CUDA = "052768ef-5323-5732-b1bb-66c8b64840ba"
+    CUDSS = "45b445bb-4962-46a0-9369-b4df9d0f772e"
+    ChainRules = "082447d4-558c-5d27-93f4-14fc19e9eca2"
+    ChainRulesCore = "d360d2e6-b24c-11e9-a2a3-2a2ae2dbcce4"
+    GPUArraysCore = "46192b85-c4d5-4398-a991-12ede77f4527"
+    Metal = "dde4c033-4e86-420c-a63e-0dd931031962"
+    ReverseDiff = "37e2e3b7-166d-5795-8a7a-e32c996b4267"
+    SparseArrays = "2f01184e-e22b-5df5-ae63-d93ebab69eaf"
+    StaticArraysCore = "1e83bf80-4336-4d27-bf5d-d5a4f845583c"
+    Tracker = "9f7883ad-71c0-57eb-9f7f-b5c9e6d3789c"
+
+[[deps.Artifacts]]
+uuid = "56f22d72-fd6d-98f1-02f0-08ddc0907c33"
+version = "1.11.0"
+
+[[deps.AtomsBase]]
+deps = ["LinearAlgebra", "PeriodicTable", "Preferences", "Printf", "Requires", "StaticArrays", "Unitful", "UnitfulAtomic"]
+git-tree-sha1 = "5f76425eb977584353191c41d739e7783f036b90"
+uuid = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a"
+version = "0.5.1"
+
+    [deps.AtomsBase.extensions]
+    AtomsBaseAtomsViewExt = "AtomsView"
+
+    [deps.AtomsBase.weakdeps]
+    AtomsView = "ee286e10-dd2d-4ff2-afcb-0a3cd50c8041"
+
+[[deps.AtomsCalculators]]
+deps = ["AtomsBase", "Compat", "StaticArrays", "Test", "Unitful"]
+git-tree-sha1 = "99c477979252acdb189f3e4161970e42634e426a"
+uuid = "a3e0e189-c65a-42c1-833c-339540406eb1"
+version = "0.2.3"
+
+[[deps.AxisAlgorithms]]
+deps = ["LinearAlgebra", "Random", "SparseArrays", "WoodburyMatrices"]
+git-tree-sha1 = "01b8ccb13d68535d73d2b0c23e39bd23155fb712"
+uuid = "13072b0f-2c55-5437-9ae7-d433b7a33950"
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+
+[[deps.Base64]]
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+
+[[deps.Bravais]]
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+uuid = "ada6cbde-b013-4edf-aa94-f6abe8bd6e6b"
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+
+[[deps.Brillouin]]
+deps = ["Bravais", "DirectQhull", "DocStringExtensions", "LinearAlgebra", "PrecompileTools", "Reexport", "Requires", "StaticArrays"]
+git-tree-sha1 = "caf48ac701636e00df517a24ed4bec2943ba8f58"
+uuid = "23470ee3-d0df-4052-8b1a-8cbd6363e7f0"
+version = "0.5.29"
+
+    [deps.Brillouin.extensions]
+    BrillouinMakieExt = "Makie"
+    BrillouinPlotlyJSExt = "PlotlyJS"
+    BrillouinSpglibExt = "Spglib"
+
+    [deps.Brillouin.weakdeps]
+    Makie = "ee78f7c6-11fb-53f2-987a-cfe4a2b5a57a"
+    PlotlyJS = "f0f68f2c-4968-5e81-91da-67840de0976a"
+    Spglib = "f761d5c5-86db-4880-b97f-9680a7cccfb5"
+
+[[deps.CUDA_Driver_jll]]
+deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"]
+git-tree-sha1 = "e6a1d9f5518122c186fd27786b61d2053cfa1b0c"
+uuid = "4ee394cb-3365-5eb0-8335-949819d2adfc"
+version = "13.0.1+0"
+
+[[deps.CUDA_Runtime_jll]]
+deps = ["Artifacts", "CUDA_Driver_jll", "JLLWrappers", "LazyArtifacts", "Libdl", "TOML"]
+git-tree-sha1 = "e24c6de116c0735c37e83b8bc05ed60d4d359693"
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+[[deps.ChainRulesCore]]
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+weakdeps = ["SparseArrays"]
+
+    [deps.ChainRulesCore.extensions]
+    ChainRulesCoreSparseArraysExt = "SparseArrays"
+
+[[deps.CommonSolve]]
+git-tree-sha1 = "0eee5eb66b1cf62cd6ad1b460238e60e4b09400c"
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+[[deps.CommonSubexpressions]]
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+[[deps.CommonWorldInvalidations]]
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+[[deps.Compat]]
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+uuid = "34da2185-b29b-5c13-b0c7-acf172513d20"
+version = "4.18.1"
+weakdeps = ["Dates", "LinearAlgebra"]
+
+    [deps.Compat.extensions]
+    CompatLinearAlgebraExt = "LinearAlgebra"
+
+[[deps.CompilerSupportLibraries_jll]]
+deps = ["Artifacts", "Libdl"]
+uuid = "e66e0078-7015-5450-92f7-15fbd957f2ae"
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+
+[[deps.ComponentArrays]]
+deps = ["Adapt", "ArrayInterface", "ChainRulesCore", "ConstructionBase", "Functors", "LinearAlgebra", "StaticArrayInterface", "StaticArraysCore"]
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+uuid = "b0b7db55-cfe3-40fc-9ded-d10e2dbeff66"
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+    [deps.ComponentArrays.extensions]
+    ComponentArraysGPUArraysExt = "GPUArrays"
+    ComponentArraysKernelAbstractionsExt = "KernelAbstractions"
+    ComponentArraysOptimisersExt = "Optimisers"
+    ComponentArraysReactantExt = "Reactant"
+    ComponentArraysRecursiveArrayToolsExt = "RecursiveArrayTools"
+    ComponentArraysReverseDiffExt = "ReverseDiff"
+    ComponentArraysSciMLBaseExt = "SciMLBase"
+    ComponentArraysTrackerExt = "Tracker"
+    ComponentArraysZygoteExt = "Zygote"
+
+    [deps.ComponentArrays.weakdeps]
+    GPUArrays = "0c68f7d7-f131-5f86-a1c3-88cf8149b2d7"
+    KernelAbstractions = "63c18a36-062a-441e-b654-da1e3ab1ce7c"
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+    CompositionsBaseInverseFunctionsExt = "InverseFunctions"
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+[[deps.ConstructionBase]]
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+    ConstructionBaseLinearAlgebraExt = "LinearAlgebra"
+    ConstructionBaseStaticArraysExt = "StaticArrays"
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+    [deps.ConstructionBase.weakdeps]
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+
+[[deps.CrystallographyCore]]
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+    DifferentiationInterfaceDiffractorExt = "Diffractor"
+    DifferentiationInterfaceEnzymeExt = ["EnzymeCore", "Enzyme"]
+    DifferentiationInterfaceFastDifferentiationExt = "FastDifferentiation"
+    DifferentiationInterfaceFiniteDiffExt = "FiniteDiff"
+    DifferentiationInterfaceFiniteDifferencesExt = "FiniteDifferences"
+    DifferentiationInterfaceForwardDiffExt = ["ForwardDiff", "DiffResults"]
+    DifferentiationInterfaceGPUArraysCoreExt = "GPUArraysCore"
+    DifferentiationInterfaceGTPSAExt = "GTPSA"
+    DifferentiationInterfaceMooncakeExt = "Mooncake"
+    DifferentiationInterfacePolyesterForwardDiffExt = ["PolyesterForwardDiff", "ForwardDiff", "DiffResults"]
+    DifferentiationInterfaceReverseDiffExt = ["ReverseDiff", "DiffResults"]
+    DifferentiationInterfaceSparseArraysExt = "SparseArrays"
+    DifferentiationInterfaceSparseConnectivityTracerExt = "SparseConnectivityTracer"
+    DifferentiationInterfaceSparseMatrixColoringsExt = "SparseMatrixColorings"
+    DifferentiationInterfaceStaticArraysExt = "StaticArrays"
+    DifferentiationInterfaceSymbolicsExt = "Symbolics"
+    DifferentiationInterfaceTrackerExt = "Tracker"
+    DifferentiationInterfaceZygoteExt = ["Zygote", "ForwardDiff"]
+
+    [deps.DifferentiationInterface.weakdeps]
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+    SparseMatrixColorings = "0a514795-09f3-496d-8182-132a7b665d35"
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+[[deps.StaticArraysCore]]
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+    PrintfExt = "Printf"
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+    [deps.Unitful.weakdeps]
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diff --git a/Project.toml b/Project.toml
index 668a48f3fe..57c4051c6b 100644
--- a/Project.toml
+++ b/Project.toml
@@ -119,7 +119,7 @@ PrecompileTools = "1"
 Preferences = "1"
 Printf = "1"
 PseudoPotentialData = "0.2.4"
-PseudoPotentialIO = "0.1"
+PseudoPotentialIO = "0.3"
 PythonCall = "0.9"
 QuadGK = "2"
 Random = "1"
diff --git a/src/pseudo/PspUpf.jl b/src/pseudo/PspUpf.jl
index 34f8436237..8f8e0cc9e8 100644
--- a/src/pseudo/PspUpf.jl
+++ b/src/pseudo/PspUpf.jl
@@ -1,6 +1,6 @@
 using LinearAlgebra
 using Interpolations: linear_interpolation
-using PseudoPotentialIO: load_upf
+import PseudoPotentialIO: load_psp_file
 
 struct PspUpf{T,I} <: NormConservingPsp
     ## From file
@@ -71,24 +71,25 @@ Does not support:
 - GIPAW reconstruction data
 """
 function PspUpf(path; identifier=path, rcut=nothing)
-    pseudo = load_upf(path)
+    pseudo = load_psp_file(path)
 
     unsupported = []
-    pseudo["header"]["has_so"]               && push!(unsupported, "spin-orbit coupling")
-    pseudo["header"]["pseudo_type"] == "SL"  && push!(unsupported, "semilocal potential")
-    pseudo["header"]["pseudo_type"] == "US"  && push!(unsupported, "ultrasoft")
-    pseudo["header"]["pseudo_type"] == "PAW" && push!(unsupported, "projector-augmented wave")
-    pseudo["header"]["has_gipaw"]            && push!(unsupported, "gipaw data")
-    pseudo["header"]["pseudo_type"] == "1/r" && push!(unsupported, "Coulomb")
+    pseudo.header.has_so                && push!(unsupported, "spin-orbit coupling")
+    pseudo.header.pseudo_type == "SL"   && push!(unsupported, "semilocal potential")
+    pseudo.header.pseudo_type == "US"   && push!(unsupported, "ultrasoft")
+    pseudo.header.pseudo_type == "USPP" && push!(unsupported, "ultrasoft")
+    pseudo.header.pseudo_type == "PAW"  && push!(unsupported, "projector-augmented wave")
+    pseudo.header.has_gipaw             && push!(unsupported, "gipaw data")
+    pseudo.header.pseudo_type == "1/r"  && push!(unsupported, "Coulomb")
     length(unsupported) > 0 && error("Pseudopotential contains the following unsupported" *
                                      " features/quantities: $(join(unsupported, ","))")
 
-    Zion        = Int(pseudo["header"]["z_valence"])
-    rgrid       = pseudo["radial_grid"]
-    drgrid      = pseudo["radial_grid_derivative"]
-    lmax        = pseudo["header"]["l_max"]
-    vloc        = pseudo["local_potential"] ./ 2  # (Ry -> Ha)
-    description = get(pseudo["header"], "comment", "")
+    Zion        = Int(pseudo.header.z_valence)
+    rgrid       = pseudo.mesh.r
+    drgrid      = pseudo.mesh.rab
+    lmax        = pseudo.header.l_max
+    vloc        = pseudo.local_ ./ 2  # (Ry -> Ha)
+    description = something(pseudo.header.comment, "")
 
     # Ensure rcut is at most the end of the rgrid.
     rcut = isnothing(rcut) ? last(rgrid) : min(rcut, last(rgrid))
@@ -102,9 +103,9 @@ function PspUpf(path; identifier=path, rcut=nothing)
     # to facilitate comparison of the intermediate quantities with analytical GTH.
 
     r2_projs = map(0:lmax) do l
-        betas_l = filter(beta -> beta["angular_momentum"] == l, pseudo["beta_projectors"])
+        betas_l = filter(beta -> beta.angular_momentum == l, pseudo.nonlocal.betas)
         map(betas_l) do beta_li
-            r_beta_ha = beta_li["radial_function"] ./ 2  # Ry -> Ha
+            r_beta_ha = beta_li.beta[1:beta_li.cutoff_radius_index] ./ 2  # Ry -> Ha
             rgrid[1:length(r_beta_ha)] .* r_beta_ha  # rβ -> r²β
         end
     end
@@ -114,7 +115,7 @@ function PspUpf(path; identifier=path, rcut=nothing)
     for l = 0:lmax
         nproj_l = length(r2_projs[l+1])
         # 1/Ry -> 1/Ha
-        Dij_l = pseudo["D_ion"][count:count+nproj_l-1, count:count+nproj_l-1] .* 2
+        Dij_l = pseudo.nonlocal.dij[count:count+nproj_l-1, count:count+nproj_l-1] .* 2
         push!(h, Dij_l)
         count += nproj_l
     end
@@ -124,18 +125,19 @@ function PspUpf(path; identifier=path, rcut=nothing)
     pswfc_energies = [Float64[] for _ = 0:lmax]
     pswfc_labels = [String[] for _ = 0:lmax]
     for l = 0:lmax
-        pswfcs_l = filter(χ -> χ["angular_momentum"] == l, pseudo["atomic_wave_functions"])
+        pswfcs_l = filter(χ -> χ.l == l, pseudo.pswfc)
         for pswfc_li in pswfcs_l
             # rχ -> r²χ
-            push!(r2_pswfcs[l+1], rgrid .* pswfc_li["radial_function"])
-            push!(pswfc_occs[l+1], pswfc_li["occupation"])
-            push!(pswfc_energies[l+1], pswfc_li["pseudo_energy"])
-            push!(pswfc_labels[l+1], pswfc_li["label"])
+            push!(r2_pswfcs[l+1], rgrid .* pswfc_li.chi)
+            push!(pswfc_occs[l+1], pswfc_li.occupation)
+            # TODO: in principle these could be nothing
+            push!(pswfc_energies[l+1], pswfc_li.pseudo_energy)
+            push!(pswfc_labels[l+1], pswfc_li.label)
         end
     end
 
-    r2_ρion = pseudo["total_charge_density"] ./ (4π)
-    r2_ρcore = rgrid .^ 2 .* get(pseudo, "core_charge_density", zeros(length(rgrid)))
+    r2_ρion = pseudo.rhoatom ./ (4π)
+    r2_ρcore = rgrid .^ 2 .* (@something pseudo.nlcc zeros(length(rgrid)))
 
     vloc_interp = linear_interpolation((rgrid,), vloc)
     r2_projs_interp = map(r2_projs) do r2_projs_l