diff --git a/Manifest.toml b/Manifest.toml new file mode 100644 index 0000000000..458940d7b5 --- /dev/null +++ b/Manifest.toml @@ -0,0 +1,1091 @@ +# This file is machine-generated - editing it directly is not advised + +julia_version = "1.10.10" +manifest_format = "2.0" +project_hash = "81dcba448c4dbd5755aa19be449f54e505a4f012" + +[[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 = "1.1.1" + +[[deps.ArrayInterface]] +deps = ["Adapt", "LinearAlgebra"] +git-tree-sha1 = "d81ae5489e13bc03567d4fbbb06c546a5e53c857" +uuid = "4fba245c-0d91-5ea0-9b3e-6abc04ee57a9" +version = "7.22.0" + + [deps.ArrayInterface.extensions] + ArrayInterfaceBandedMatricesExt = "BandedMatrices" + ArrayInterfaceBlockBandedMatricesExt = "BlockBandedMatrices" + ArrayInterfaceCUDAExt = "CUDA" + ArrayInterfaceCUDSSExt = ["CUDSS", "CUDA"] + 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" + +[[deps.AtomsBase]] +deps = ["LinearAlgebra", "PeriodicTable", "Preferences", "Printf", "Requires", "StaticArrays", "Unitful", "UnitfulAtomic"] +git-tree-sha1 = "922c2469c526996566dbabd273d15701ed2aacfe" +uuid = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a" +version = "0.5.2" + + [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" +version = "1.1.0" + +[[deps.Base64]] +uuid = "2a0f44e3-6c83-55bd-87e4-b1978d98bd5f" + +[[deps.Bravais]] +deps = ["LinearAlgebra", "StaticArrays"] +git-tree-sha1 = "a39abce7826834ba1a517e44e9ed673e6621192a" +uuid = "ada6cbde-b013-4edf-aa94-f6abe8bd6e6b" +version = "0.2.5" + +[[deps.Brillouin]] +deps = ["Bravais", "DirectQhull", "DocStringExtensions", "LinearAlgebra", "PrecompileTools", "Reexport", "Requires", "StaticArrays"] +git-tree-sha1 = "c1cb59741b310573c43406c652031e3228d2f187" +uuid = "23470ee3-d0df-4052-8b1a-8cbd6363e7f0" +version = "0.5.31" + + [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 = "2023be0b10c56d259ea84a94dbfc021aa452f2c6" +uuid = "4ee394cb-3365-5eb0-8335-949819d2adfc" +version = "13.0.2+0" + +[[deps.CUDA_Runtime_jll]] +deps = ["Artifacts", "CUDA_Driver_jll", "JLLWrappers", "LazyArtifacts", "Libdl", "TOML"] +git-tree-sha1 = "92cd84e2b760e471d647153ea5efc5789fc5e8b2" +uuid = "76a88914-d11a-5bdc-97e0-2f5a05c973a2" +version = "0.19.2+0" + +[[deps.ChainRulesCore]] +deps = ["Compat", "LinearAlgebra"] +git-tree-sha1 = "e4c6a16e77171a5f5e25e9646617ab1c276c5607" +uuid = "d360d2e6-b24c-11e9-a2a3-2a2ae2dbcce4" +version = "1.26.0" +weakdeps = ["SparseArrays"] + + [deps.ChainRulesCore.extensions] + ChainRulesCoreSparseArraysExt = "SparseArrays" + +[[deps.CommonSolve]] +git-tree-sha1 = "0eee5eb66b1cf62cd6ad1b460238e60e4b09400c" +uuid = "38540f10-b2f7-11e9-35d8-d573e4eb0ff2" +version = "0.2.4" + +[[deps.CommonSubexpressions]] +deps = ["MacroTools"] +git-tree-sha1 = "cda2cfaebb4be89c9084adaca7dd7333369715c5" +uuid = "bbf7d656-a473-5ed7-a52c-81e309532950" +version = "0.3.1" + +[[deps.Compat]] +deps = ["TOML", "UUIDs"] +git-tree-sha1 = "9d8a54ce4b17aa5bdce0ea5c34bc5e7c340d16ad" +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" +version = "1.1.1+0" + +[[deps.CompositionsBase]] +git-tree-sha1 = "802bb88cd69dfd1509f6670416bd4434015693ad" +uuid = "a33af91c-f02d-484b-be07-31d278c5ca2b" +version = "0.1.2" +weakdeps = ["InverseFunctions"] + + [deps.CompositionsBase.extensions] + CompositionsBaseInverseFunctionsExt = "InverseFunctions" + +[[deps.ConstructionBase]] +git-tree-sha1 = "b4b092499347b18a015186eae3042f72267106cb" +uuid = "187b0558-2788-49d3-abe0-74a17ed4e7c9" +version = "1.6.0" + + [deps.ConstructionBase.extensions] + ConstructionBaseIntervalSetsExt = "IntervalSets" + ConstructionBaseLinearAlgebraExt = "LinearAlgebra" + ConstructionBaseStaticArraysExt = "StaticArrays" + + [deps.ConstructionBase.weakdeps] + IntervalSets = "8197267c-284f-5f27-9208-e0e47529a953" + LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e" + StaticArrays = "90137ffa-7385-5640-81b9-e52037218182" + +[[deps.CrystallographyCore]] +deps = ["LinearAlgebra", "StaticArrays", "StructEquality"] +git-tree-sha1 = "521a8ed44455592672d887632eef056c1ba4678c" +uuid = "80545937-1184-4bc9-b283-396e91386b5c" +version = "0.3.3" + +[[deps.DataAPI]] +git-tree-sha1 = "abe83f3a2f1b857aac70ef8b269080af17764bbe" +uuid = "9a962f9c-6df0-11e9-0e5d-c546b8b5ee8a" +version = "1.16.0" + +[[deps.DataStructures]] +deps = ["OrderedCollections"] +git-tree-sha1 = "e357641bb3e0638d353c4b29ea0e40ea644066a6" +uuid = "864edb3b-99cc-5e75-8d2d-829cb0a9cfe8" +version = "0.19.3" + +[[deps.Dates]] +deps = ["Printf"] +uuid = "ade2ca70-3891-5945-98fb-dc099432e06a" + +[[deps.DftFunctionals]] +deps = ["DiffResults", "ForwardDiff"] +git-tree-sha1 = "87a21a21223ea7942dc2a2cd81b5d899bda9f0c4" +repo-rev = "isbits-functionals" +repo-url = "https://github.com/Technici4n/DftFunctionals.jl" +uuid = "6bd331d2-b28d-4fd3-880e-1a1c7f37947f" +version = "0.3.1" + +[[deps.DiffResults]] +deps = ["StaticArraysCore"] +git-tree-sha1 = "782dd5f4561f5d267313f23853baaaa4c52ea621" +uuid = "163ba53b-c6d8-5494-b064-1a9d43ac40c5" +version = "1.1.0" + +[[deps.DiffRules]] +deps = ["IrrationalConstants", "LogExpFunctions", "NaNMath", "Random", "SpecialFunctions"] +git-tree-sha1 = "23163d55f885173722d1e4cf0f6110cdbaf7e272" +uuid = "b552c78f-8df3-52c6-915a-8e097449b14b" +version = "1.15.1" + +[[deps.DifferentiationInterface]] +deps = ["ADTypes", "LinearAlgebra"] +git-tree-sha1 = "6d5153dc500d644d4d672723aa27a614ee84ab3b" +uuid = "a0c0ee7d-e4b9-4e03-894e-1c5f64a51d63" +version = "0.7.11" + + [deps.DifferentiationInterface.extensions] + DifferentiationInterfaceChainRulesCoreExt = "ChainRulesCore" + 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] + ChainRulesCore = "d360d2e6-b24c-11e9-a2a3-2a2ae2dbcce4" + DiffResults = "163ba53b-c6d8-5494-b064-1a9d43ac40c5" + Diffractor = "9f5e2b26-1114-432f-b630-d3fe2085c51c" + Enzyme = "7da242da-08ed-463a-9acd-ee780be4f1d9" + EnzymeCore = "f151be2c-9106-41f4-ab19-57ee4f262869" + FastDifferentiation = "eb9bf01b-bf85-4b60-bf87-ee5de06c00be" + FiniteDiff = "6a86dc24-6348-571c-b903-95158fe2bd41" + FiniteDifferences = "26cc04aa-876d-5657-8c51-4c34ba976000" + ForwardDiff = "f6369f11-7733-5829-9624-2563aa707210" + GPUArraysCore = "46192b85-c4d5-4398-a991-12ede77f4527" + GTPSA = "b27dd330-f138-47c5-815b-40db9dd9b6e8" + Mooncake = "da2b9cff-9c12-43a0-ae48-6db2b0edb7d6" + PolyesterForwardDiff = "98d1487c-24ca-40b6-b7ab-df2af84e126b" + ReverseDiff = "37e2e3b7-166d-5795-8a7a-e32c996b4267" + SparseArrays = "2f01184e-e22b-5df5-ae63-d93ebab69eaf" + SparseConnectivityTracer = "9f842d2f-2579-4b1d-911e-f412cf18a3f5" + SparseMatrixColorings = "0a514795-09f3-496d-8182-132a7b665d35" + StaticArrays = "90137ffa-7385-5640-81b9-e52037218182" + Symbolics = "0c5d862f-8b57-4792-8d23-62f2024744c7" + Tracker = "9f7883ad-71c0-57eb-9f7f-b5c9e6d3789c" + Zygote = "e88e6eb3-aa80-5325-afca-941959d7151f" + +[[deps.DirectQhull]] +deps = ["Qhull_jll"] +git-tree-sha1 = "49951cee00be263d4dc187f38aa96333d74f4d1c" +uuid = "c3f9d41a-afcb-471e-bc58-0b8d83bd86f4" +version = "0.2.1" + +[[deps.Distributed]] +deps = ["Random", "Serialization", "Sockets"] +uuid = "8ba89e20-285c-5b6f-9357-94700520ee1b" + +[[deps.DocStringExtensions]] +git-tree-sha1 = "7442a5dfe1ebb773c29cc2962a8980f47221d76c" +uuid = "ffbed154-4ef7-542d-bbb7-c09d3a79fcae" +version = "0.9.5" + +[[deps.Downloads]] +deps = ["ArgTools", "FileWatching", "LibCURL", "NetworkOptions"] +uuid = "f43a241f-c20a-4ad4-852c-f6b1247861c6" +version = "1.6.0" + +[[deps.EnumX]] +git-tree-sha1 = "bddad79635af6aec424f53ed8aad5d7555dc6f00" +uuid = "4e289a0a-7415-4d19-859d-a7e5c4648b56" +version = "1.0.5" + +[[deps.ExprTools]] +git-tree-sha1 = "27415f162e6028e81c72b82ef756bf321213b6ec" +uuid = "e2ba6199-217a-4e67-a87a-7c52f15ade04" +version = "0.1.10" + +[[deps.EzXML]] +deps = ["Printf", "XML2_jll"] +git-tree-sha1 = "7ea1aa5869e2626ccae84480e4f37185bc6f41d3" +uuid = "8f5d6c58-4d21-5cfd-889c-e3ad7ee6a615" +version = "1.2.3" + +[[deps.FFTW]] +deps = ["AbstractFFTs", "FFTW_jll", "Libdl", "LinearAlgebra", "MKL_jll", "Preferences", "Reexport"] +git-tree-sha1 = "97f08406df914023af55ade2f843c39e99c5d969" +uuid = "7a1cc6ca-52ef-59f5-83cd-3a7055c09341" +version = "1.10.0" + +[[deps.FFTW_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl"] +git-tree-sha1 = "6d6219a004b8cf1e0b4dbe27a2860b8e04eba0be" +uuid = "f5851436-0d7a-5f13-b9de-f02708fd171a" +version = "3.3.11+0" + +[[deps.FileWatching]] +uuid = "7b1f6079-737a-58dc-b8bc-7a2ca5c1b5ee" + +[[deps.FillArrays]] +deps = ["LinearAlgebra"] +git-tree-sha1 = "5bfcd42851cf2f1b303f51525a54dc5e98d408a3" +uuid = "1a297f60-69ca-5386-bcde-b61e274b549b" +version = "1.15.0" + + [deps.FillArrays.extensions] + FillArraysPDMatsExt = "PDMats" + FillArraysSparseArraysExt = "SparseArrays" + FillArraysStatisticsExt = "Statistics" + + [deps.FillArrays.weakdeps] + PDMats = "90014a1f-27ba-587c-ab20-58faa44d9150" + SparseArrays = "2f01184e-e22b-5df5-ae63-d93ebab69eaf" + Statistics = "10745b16-79ce-11e8-11f9-7d13ad32a3b2" + +[[deps.FiniteDiff]] +deps = ["ArrayInterface", "LinearAlgebra", "Setfield"] +git-tree-sha1 = "9340ca07ca27093ff68418b7558ca37b05f8aeb1" +uuid = "6a86dc24-6348-571c-b903-95158fe2bd41" +version = "2.29.0" + + [deps.FiniteDiff.extensions] + FiniteDiffBandedMatricesExt = "BandedMatrices" + FiniteDiffBlockBandedMatricesExt = "BlockBandedMatrices" + FiniteDiffSparseArraysExt = "SparseArrays" + FiniteDiffStaticArraysExt = "StaticArrays" + + [deps.FiniteDiff.weakdeps] + BandedMatrices = "aae01518-5342-5314-be14-df237901396f" + BlockBandedMatrices = "ffab5731-97b5-5995-9138-79e8c1846df0" + SparseArrays = "2f01184e-e22b-5df5-ae63-d93ebab69eaf" + StaticArrays = "90137ffa-7385-5640-81b9-e52037218182" + +[[deps.ForwardDiff]] +deps = ["CommonSubexpressions", "DiffResults", "DiffRules", "LinearAlgebra", "LogExpFunctions", "NaNMath", "Preferences", "Printf", "Random", "SpecialFunctions"] +git-tree-sha1 = "ba6ce081425d0afb2bedd00d9884464f764a9225" +uuid = "f6369f11-7733-5829-9624-2563aa707210" +version = "1.2.2" +weakdeps = ["StaticArrays"] + + [deps.ForwardDiff.extensions] + ForwardDiffStaticArraysExt = "StaticArrays" + +[[deps.Future]] +deps = ["Random"] +uuid = "9fa8497b-333b-5362-9e8d-4d0656e87820" + +[[deps.GPUArraysCore]] +deps = ["Adapt"] +git-tree-sha1 = "83cf05ab16a73219e5f6bd1bdfa9848fa24ac627" +uuid = "46192b85-c4d5-4398-a991-12ede77f4527" +version = "0.2.0" + +[[deps.Hwloc_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl"] +git-tree-sha1 = "92f65c4d78ce8cdbb6b68daf88889950b0a99d11" +uuid = "e33a78d0-f292-5ffc-b300-72abe9b543c8" +version = "2.12.1+0" + +[[deps.IntelOpenMP_jll]] +deps = ["Artifacts", "JLLWrappers", "LazyArtifacts", "Libdl"] +git-tree-sha1 = "ec1debd61c300961f98064cfb21287613ad7f303" +uuid = "1d5cc7b8-4909-519e-a0f8-d0f5ad9712d0" +version = "2025.2.0+0" + +[[deps.InteractiveUtils]] +deps = ["Markdown"] +uuid = "b77e0a4c-d291-57a0-90e8-8db25a27a240" + +[[deps.Interpolations]] +deps = ["Adapt", "AxisAlgorithms", "ChainRulesCore", "LinearAlgebra", "OffsetArrays", "Random", "Ratios", "SharedArrays", "SparseArrays", "StaticArrays", "WoodburyMatrices"] +git-tree-sha1 = "65d505fa4c0d7072990d659ef3fc086eb6da8208" +uuid = "a98d9a8b-a2ab-59e6-89dd-64a1c18fca59" +version = "0.16.2" +weakdeps = ["ForwardDiff", "Unitful"] + + [deps.Interpolations.extensions] + InterpolationsForwardDiffExt = "ForwardDiff" + InterpolationsUnitfulExt = "Unitful" + +[[deps.InverseFunctions]] +git-tree-sha1 = "a779299d77cd080bf77b97535acecd73e1c5e5cb" +uuid = "3587e190-3f89-42d0-90ee-14403ec27112" +version = "0.1.17" +weakdeps = ["Dates", "Test"] + + [deps.InverseFunctions.extensions] + InverseFunctionsDatesExt = "Dates" + InverseFunctionsTestExt = "Test" + +[[deps.IrrationalConstants]] +git-tree-sha1 = "b2d91fe939cae05960e760110b328288867b5758" +uuid = "92d709cd-6900-40b7-9082-c6be49f344b6" +version = "0.2.6" + +[[deps.IterTools]] +git-tree-sha1 = "42d5f897009e7ff2cf88db414a389e5ed1bdd023" +uuid = "c8e1da08-722c-5040-9ed9-7db0dc04731e" +version = "1.10.0" + +[[deps.JLLWrappers]] +deps = ["Artifacts", "Preferences"] +git-tree-sha1 = "0533e564aae234aff59ab625543145446d8b6ec2" +uuid = "692b3bcd-3c85-4b1f-b108-f13ce0eb3210" +version = "1.7.1" + +[[deps.KrylovKit]] +deps = ["LinearAlgebra", "PackageExtensionCompat", "Printf", "Random", "VectorInterface"] +git-tree-sha1 = "6dcba71deb016d646f1c1bcfcaacc764a198b8e6" +uuid = "0b1a1467-8014-51b9-945f-bf0ae24f4b77" +version = "0.10.2" +weakdeps = ["ChainRulesCore"] + + [deps.KrylovKit.extensions] + KrylovKitChainRulesCoreExt = "ChainRulesCore" + +[[deps.LazyArtifacts]] +deps = ["Artifacts", "Pkg"] +uuid = "4af54fe1-eca0-43a8-85a7-787d91b784e3" + +[[deps.LibCURL]] +deps = ["LibCURL_jll", "MozillaCACerts_jll"] +uuid = "b27032c2-a3e7-50c8-80cd-2d36dbcbfd21" +version = "0.6.4" + +[[deps.LibCURL_jll]] +deps = ["Artifacts", "LibSSH2_jll", "Libdl", "MbedTLS_jll", "Zlib_jll", "nghttp2_jll"] +uuid = "deac9b47-8bc7-5906-a0fe-35ac56dc84c0" +version = "8.4.0+0" + +[[deps.LibGit2]] +deps = ["Base64", "LibGit2_jll", "NetworkOptions", "Printf", "SHA"] +uuid = "76f85450-5226-5b5a-8eaa-529ad045b433" + +[[deps.LibGit2_jll]] +deps = ["Artifacts", "LibSSH2_jll", "Libdl", "MbedTLS_jll"] +uuid = "e37daf67-58a4-590a-8e99-b0245dd2ffc5" +version = "1.6.4+0" + +[[deps.LibSSH2_jll]] +deps = ["Artifacts", "Libdl", "MbedTLS_jll"] +uuid = "29816b5a-b9ab-546f-933c-edad1886dfa8" +version = "1.11.0+1" + +[[deps.Libdl]] +uuid = "8f399da3-3557-5675-b5ff-fb832c97cbdb" + +[[deps.Libiconv_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl"] +git-tree-sha1 = "be484f5c92fad0bd8acfef35fe017900b0b73809" +uuid = "94ce4f54-9a6c-5748-9c1c-f9c7231a4531" +version = "1.18.0+0" + +[[deps.Libxc]] +deps = ["Libxc_GPU_jll", "Libxc_jll"] +git-tree-sha1 = "31acc2c3c93b8d3c4bb43c816e082fcf971c43d3" +uuid = "66e17ffc-8502-11e9-23b5-c9248d0eb96d" +version = "0.3.20" + + [deps.Libxc.extensions] + LibxcCudaExt = "CUDA" + + [deps.Libxc.weakdeps] + CUDA = "052768ef-5323-5732-b1bb-66c8b64840ba" + +[[deps.Libxc_GPU_jll]] +deps = ["Artifacts", "CUDA_Runtime_jll", "CompilerSupportLibraries_jll", "JLLWrappers", "LazyArtifacts", "Libdl", "TOML"] +git-tree-sha1 = "25bde0bdc076ff720ce0b2383e044f0b62048a03" +uuid = "25af9330-9b41-55d4-a324-1a83c0a0a1ac" +version = "7.0.0+2" + +[[deps.Libxc_jll]] +deps = ["Artifacts", "CompilerSupportLibraries_jll", "JLLWrappers", "Libdl"] +git-tree-sha1 = "94f7feffa99688628909494a890581fe3b6148dd" +uuid = "a56a6d9d-ad03-58af-ab61-878bf78270d6" +version = "7.0.0+2" + +[[deps.LineSearches]] +deps = ["LinearAlgebra", "NLSolversBase", "NaNMath", "Parameters", "Printf"] +git-tree-sha1 = "4adee99b7262ad2a1a4bbbc59d993d24e55ea96f" +uuid = "d3d80556-e9d4-5f37-9878-2ab0fcc64255" +version = "7.4.0" + +[[deps.LinearAlgebra]] +deps = ["Libdl", "OpenBLAS_jll", "libblastrampoline_jll"] +uuid = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e" + +[[deps.LinearMaps]] +deps = ["LinearAlgebra"] +git-tree-sha1 = "7f6be2e4cdaaf558623d93113d6ddade7b916209" +uuid = "7a12625a-238d-50fd-b39a-03d52299707e" +version = "3.11.4" +weakdeps = ["ChainRulesCore", "SparseArrays", "Statistics"] + + [deps.LinearMaps.extensions] + LinearMapsChainRulesCoreExt = "ChainRulesCore" + LinearMapsSparseArraysExt = "SparseArrays" + LinearMapsStatisticsExt = "Statistics" + +[[deps.LogExpFunctions]] +deps = ["DocStringExtensions", "IrrationalConstants", "LinearAlgebra"] +git-tree-sha1 = "13ca9e2586b89836fd20cccf56e57e2b9ae7f38f" +uuid = "2ab3a3ac-af41-5b50-aa03-7779005ae688" +version = "0.3.29" + + [deps.LogExpFunctions.extensions] + LogExpFunctionsChainRulesCoreExt = "ChainRulesCore" + LogExpFunctionsChangesOfVariablesExt = "ChangesOfVariables" + LogExpFunctionsInverseFunctionsExt = "InverseFunctions" + + [deps.LogExpFunctions.weakdeps] + ChainRulesCore = "d360d2e6-b24c-11e9-a2a3-2a2ae2dbcce4" + ChangesOfVariables = "9e997f8a-9a97-42d5-a9f1-ce6bfc15e2c0" + InverseFunctions = "3587e190-3f89-42d0-90ee-14403ec27112" + +[[deps.Logging]] +uuid = "56ddb016-857b-54e1-b83d-db4d58db5568" + +[[deps.MKL_jll]] +deps = ["Artifacts", "IntelOpenMP_jll", "JLLWrappers", "LazyArtifacts", "Libdl", "oneTBB_jll"] +git-tree-sha1 = "282cadc186e7b2ae0eeadbd7a4dffed4196ae2aa" +uuid = "856f044c-d86e-5d09-b602-aeab76dc8ba7" +version = "2025.2.0+0" + +[[deps.MPI]] +deps = ["Distributed", "DocStringExtensions", "Libdl", "MPICH_jll", "MPIPreferences", "MPItrampoline_jll", "MicrosoftMPI_jll", "OpenMPI_jll", "PkgVersion", "PrecompileTools", "Requires", "Serialization", "Sockets"] +git-tree-sha1 = "a61ecf714d71064b766d481ef43c094d4c6e3c52" +uuid = "da04e1cc-30fd-572f-bb4f-1f8673147195" +version = "0.20.23" + + [deps.MPI.extensions] + AMDGPUExt = "AMDGPU" + CUDAExt = "CUDA" + + [deps.MPI.weakdeps] + AMDGPU = "21141c5a-9bdb-4563-92ae-f87d6854732e" + CUDA = "052768ef-5323-5732-b1bb-66c8b64840ba" + +[[deps.MPICH_jll]] +deps = ["Artifacts", "CompilerSupportLibraries_jll", "Hwloc_jll", "JLLWrappers", "LazyArtifacts", "Libdl", "MPIPreferences", "TOML"] +git-tree-sha1 = "9341048b9f723f2ae2a72a5269ac2f15f80534dc" +uuid = "7cb0a576-ebde-5e09-9194-50597f1243b4" +version = "4.3.2+0" + +[[deps.MPIPreferences]] +deps = ["Libdl", "Preferences"] +git-tree-sha1 = "c105fe467859e7f6e9a852cb15cb4301126fac07" +uuid = "3da0fdf6-3ccc-4f1b-acd9-58baa6c99267" +version = "0.1.11" + +[[deps.MPItrampoline_jll]] +deps = ["Artifacts", "CompilerSupportLibraries_jll", "JLLWrappers", "LazyArtifacts", "Libdl", "MPIPreferences", "TOML"] +git-tree-sha1 = "e214f2a20bdd64c04cd3e4ff62d3c9be7e969a59" +uuid = "f1f71cc9-e9ae-5b93-9b94-4fe0e1ad3748" +version = "5.5.4+0" + +[[deps.MacroTools]] +git-tree-sha1 = "1e0228a030642014fe5cfe68c2c0a818f9e3f522" +uuid = "1914dd2f-81c6-5fcd-8719-6d5c9610ff09" +version = "0.5.16" + +[[deps.Markdown]] +deps = ["Base64"] +uuid = "d6f4376e-aef5-505a-96c1-9c027394607a" + +[[deps.MbedTLS_jll]] +deps = ["Artifacts", "Libdl"] +uuid = "c8ffd9c3-330d-5841-b78e-0817d7145fa1" +version = "2.28.2+1" + +[[deps.MicrosoftMPI_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] +git-tree-sha1 = "bc95bf4149bf535c09602e3acdf950d9b4376227" +uuid = "9237b28f-5490-5468-be7b-bb81f5f5e6cf" +version = "10.1.4+3" + +[[deps.Missings]] +deps = ["DataAPI"] +git-tree-sha1 = "ec4f7fbeab05d7747bdf98eb74d130a2a2ed298d" +uuid = "e1d29d7a-bbdc-5cf2-9ac0-f12de2c33e28" +version = "1.2.0" + +[[deps.Mmap]] +uuid = "a63ad114-7e13-5084-954f-fe012c677804" + +[[deps.MozillaCACerts_jll]] +uuid = "14a3606d-f60d-562e-9121-12d972cd8159" +version = "2023.1.10" + +[[deps.NLSolversBase]] +deps = ["ADTypes", "DifferentiationInterface", "Distributed", "FiniteDiff", "ForwardDiff"] +git-tree-sha1 = "25a6638571a902ecfb1ae2a18fc1575f86b1d4df" +uuid = "d41bc354-129a-5804-8e4c-c37616107c6c" +version = "7.10.0" + +[[deps.NaNMath]] +deps = ["OpenLibm_jll"] +git-tree-sha1 = "9b8215b1ee9e78a293f99797cd31375471b2bcae" +uuid = "77ba4419-2d1f-58cd-9bb1-8ffee604a2e3" +version = "1.1.3" + +[[deps.NetworkOptions]] +uuid = "ca575930-c2e3-43a9-ace4-1e988b2c1908" +version = "1.2.0" + +[[deps.OffsetArrays]] +git-tree-sha1 = "117432e406b5c023f665fa73dc26e79ec3630151" +uuid = "6fe1bfb0-de20-5000-8ca7-80f57d26f881" +version = "1.17.0" +weakdeps = ["Adapt"] + + [deps.OffsetArrays.extensions] + OffsetArraysAdaptExt = "Adapt" + +[[deps.OpenBLAS_jll]] +deps = ["Artifacts", "CompilerSupportLibraries_jll", "Libdl"] +uuid = "4536629a-c528-5b80-bd46-f80d51c5b363" +version = "0.3.23+4" + +[[deps.OpenLibm_jll]] +deps = ["Artifacts", "Libdl"] +uuid = "05823500-19ac-5b8b-9628-191a04bc5112" +version = "0.8.5+0" + +[[deps.OpenMPI_jll]] +deps = ["Artifacts", "CompilerSupportLibraries_jll", "Hwloc_jll", "JLLWrappers", "LazyArtifacts", "Libdl", "MPIPreferences", "TOML", "Zlib_jll"] +git-tree-sha1 = "ec764453819f802fc1e144bfe750c454181bd66d" +uuid = "fe0851c0-eecd-5654-98d4-656369965a5c" +version = "5.0.8+0" + +[[deps.OpenSpecFun_jll]] +deps = ["Artifacts", "CompilerSupportLibraries_jll", "JLLWrappers", "Libdl"] +git-tree-sha1 = "1346c9208249809840c91b26703912dff463d335" +uuid = "efe28fd5-8261-553b-a9e1-b2916fc3738e" +version = "0.5.6+0" + +[[deps.Optim]] +deps = ["Compat", "EnumX", "FillArrays", "ForwardDiff", "LineSearches", "LinearAlgebra", "NLSolversBase", "NaNMath", "PositiveFactorizations", "Printf", "SparseArrays", "StatsBase"] +git-tree-sha1 = "61942645c38dd2b5b78e2082c9b51ab315315d10" +uuid = "429524aa-4258-5aef-a3af-852621145aeb" +version = "1.13.2" + + [deps.Optim.extensions] + OptimMOIExt = "MathOptInterface" + + [deps.Optim.weakdeps] + MathOptInterface = "b8f27783-ece8-5eb3-8dc8-9495eed66fee" + +[[deps.OrderedCollections]] +git-tree-sha1 = "05868e21324cede2207c6f0f466b4bfef6d5e7ee" +uuid = "bac558e1-5e72-5ebc-8fee-abe8a469f55d" +version = "1.8.1" + +[[deps.PackageExtensionCompat]] +git-tree-sha1 = "fb28e33b8a95c4cee25ce296c817d89cc2e53518" +uuid = "65ce6f38-6b18-4e1d-a461-8949797d7930" +version = "1.0.2" +weakdeps = ["Requires", "TOML"] + +[[deps.Parameters]] +deps = ["OrderedCollections", "UnPack"] +git-tree-sha1 = "34c0e9ad262e5f7fc75b10a9952ca7692cfc5fbe" +uuid = "d96e819e-fc66-5662-9728-84c9c7592b0a" +version = "0.12.3" + +[[deps.PeriodicTable]] +deps = ["Base64", "Unitful"] +git-tree-sha1 = "238aa6298007565529f911b734e18addd56985e1" +uuid = "7b2266bf-644c-5ea3-82d8-af4bbd25a884" +version = "1.2.1" + +[[deps.Pkg]] +deps = ["Artifacts", "Dates", "Downloads", "FileWatching", "LibGit2", "Libdl", "Logging", "Markdown", "Printf", "REPL", "Random", "SHA", "Serialization", "TOML", "Tar", "UUIDs", "p7zip_jll"] +uuid = "44cfe95a-1eb2-52ea-b672-e2afdf69b78f" +version = "1.10.0" + +[[deps.PkgVersion]] +deps = ["Pkg"] +git-tree-sha1 = "f9501cc0430a26bc3d156ae1b5b0c1b47af4d6da" +uuid = "eebad327-c553-4316-9ea0-9fa01ccd7688" +version = "0.3.3" + +[[deps.Polynomials]] +deps = ["LinearAlgebra", "OrderedCollections", "RecipesBase", "Requires", "Setfield", "SparseArrays"] +git-tree-sha1 = "972089912ba299fba87671b025cd0da74f5f54f7" +uuid = "f27b6e38-b328-58d1-80ce-0feddd5e7a45" +version = "4.1.0" + + [deps.Polynomials.extensions] + PolynomialsChainRulesCoreExt = "ChainRulesCore" + PolynomialsFFTWExt = "FFTW" + PolynomialsMakieExt = "Makie" + PolynomialsMutableArithmeticsExt = "MutableArithmetics" + + [deps.Polynomials.weakdeps] + ChainRulesCore = "d360d2e6-b24c-11e9-a2a3-2a2ae2dbcce4" + FFTW = "7a1cc6ca-52ef-59f5-83cd-3a7055c09341" + Makie = "ee78f7c6-11fb-53f2-987a-cfe4a2b5a57a" + MutableArithmetics = "d8a4904e-b15c-11e9-3269-09a3773c0cb0" + +[[deps.PositiveFactorizations]] +deps = ["LinearAlgebra"] +git-tree-sha1 = "17275485f373e6673f7e7f97051f703ed5b15b20" +uuid = "85a6dd25-e78a-55b7-8502-1745935b8125" +version = "0.2.4" + +[[deps.PrecompileTools]] +deps = ["Preferences"] +git-tree-sha1 = "5aa36f7049a63a1528fe8f7c3f2113413ffd4e1f" +uuid = "aea7be01-6a6a-4083-8856-8a6e6704d82a" +version = "1.2.1" + +[[deps.Preferences]] +deps = ["TOML"] +git-tree-sha1 = "0f27480397253da18fe2c12a4ba4eb9eb208bf3d" +uuid = "21216c6a-2e73-6563-6e65-726566657250" +version = "1.5.0" + +[[deps.Printf]] +deps = ["Unicode"] +uuid = "de0858da-6303-5e67-8744-51eddeeeb8d7" + +[[deps.PseudoPotentialData]] +deps = ["Artifacts", "Compat", "DocStringExtensions", "LazyArtifacts", "TOML"] +git-tree-sha1 = "754ae22669bfcb466fd4b0b3cacc1060fc0a7c57" +uuid = "5751a51d-ac76-4487-a056-413ecf6fbe19" +version = "0.2.4" +weakdeps = ["AtomsBase"] + + [deps.PseudoPotentialData.extensions] + PseudoPotentialDataAtomsBaseExt = "AtomsBase" + +[[deps.PseudoPotentialIO]] +deps = ["EzXML", "LinearAlgebra"] +git-tree-sha1 = "88cf9598d70015889c99920ff3dacca0eb26ae90" +uuid = "cb339c56-07fa-4cb2-923a-142469552264" +version = "0.1.1" + +[[deps.PtrArrays]] +git-tree-sha1 = "1d36ef11a9aaf1e8b74dacc6a731dd1de8fd493d" +uuid = "43287f4e-b6f4-7ad1-bb20-aadabca52c3d" +version = "1.3.0" + +[[deps.Qhull_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl"] +git-tree-sha1 = "b6f3ac0623e1173c006cc7377798ec3fb33fa504" +uuid = "784f63db-0788-585a-bace-daefebcd302b" +version = "8.0.1004+0" + +[[deps.REPL]] +deps = ["InteractiveUtils", "Markdown", "Sockets", "Unicode"] +uuid = "3fa0cd96-eef1-5676-8a61-b3b8758bbffb" + +[[deps.Random]] +deps = ["SHA"] +uuid = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c" + +[[deps.Ratios]] +deps = ["Requires"] +git-tree-sha1 = "1342a47bf3260ee108163042310d26f2be5ec90b" +uuid = "c84ed2f1-dad5-54f0-aa8e-dbefe2724439" +version = "0.4.5" + + [deps.Ratios.extensions] + RatiosFixedPointNumbersExt = "FixedPointNumbers" + + [deps.Ratios.weakdeps] + FixedPointNumbers = "53c48c17-4a7d-5ca2-90c5-79b7896eea93" + +[[deps.RecipesBase]] +deps = ["PrecompileTools"] +git-tree-sha1 = "5c3d09cc4f31f5fc6af001c250bf1278733100ff" +uuid = "3cdcf5f2-1ef4-517c-9805-6587b60abb01" +version = "1.3.4" + +[[deps.Reexport]] +git-tree-sha1 = "45e428421666073eab6f2da5c9d310d99bb12f9b" +uuid = "189a3867-3050-52da-a836-e630ba90ab69" +version = "1.2.2" + +[[deps.Requires]] +deps = ["UUIDs"] +git-tree-sha1 = "62389eeff14780bfe55195b7204c0d8738436d64" +uuid = "ae029012-a4dd-5104-9daa-d747884805df" +version = "1.3.1" + +[[deps.Roots]] +deps = ["Accessors", "CommonSolve", "Printf"] +git-tree-sha1 = "8a433b1ede5e9be9a7ba5b1cc6698daa8d718f1d" +uuid = "f2b01f46-fcfa-551c-844a-d8ac1e96c665" +version = "2.2.10" + + [deps.Roots.extensions] + RootsChainRulesCoreExt = "ChainRulesCore" + RootsForwardDiffExt = "ForwardDiff" + RootsIntervalRootFindingExt = "IntervalRootFinding" + RootsSymPyExt = "SymPy" + RootsSymPyPythonCallExt = "SymPyPythonCall" + RootsUnitfulExt = "Unitful" + + [deps.Roots.weakdeps] + ChainRulesCore = "d360d2e6-b24c-11e9-a2a3-2a2ae2dbcce4" + ForwardDiff = "f6369f11-7733-5829-9624-2563aa707210" + IntervalRootFinding = "d2bf35a9-74e0-55ec-b149-d360ff49b807" + SymPy = "24249f21-da20-56a4-8eb1-6a02cf4ae2e6" + SymPyPythonCall = "bc8888f7-b21e-4b7c-a06a-5d9c9496438c" + Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d" + +[[deps.SHA]] +uuid = "ea8e919c-243c-51af-8825-aaa63cd721ce" +version = "0.7.0" + +[[deps.Serialization]] +uuid = "9e88b42a-f829-5b0c-bbe9-9e923198166b" + +[[deps.Setfield]] +deps = ["ConstructionBase", "Future", "MacroTools", "StaticArraysCore"] +git-tree-sha1 = "c5391c6ace3bc430ca630251d02ea9687169ca68" +uuid = "efcf1570-3423-57d1-acb7-fd33fddbac46" +version = "1.1.2" + +[[deps.SharedArrays]] +deps = ["Distributed", "Mmap", "Random", "Serialization"] +uuid = "1a1011a3-84de-559e-8e89-a11a2f7dc383" + +[[deps.Sockets]] +uuid = "6462fe0b-24de-5631-8697-dd941f90decc" + +[[deps.SortingAlgorithms]] +deps = ["DataStructures"] +git-tree-sha1 = "64d974c2e6fdf07f8155b5b2ca2ffa9069b608d9" +uuid = "a2af1166-a08f-5f64-846c-94a0d3cef48c" +version = "1.2.2" + +[[deps.SparseArrays]] +deps = ["Libdl", "LinearAlgebra", "Random", "Serialization", "SuiteSparse_jll"] +uuid = "2f01184e-e22b-5df5-ae63-d93ebab69eaf" +version = "1.10.0" + +[[deps.SpecialFunctions]] +deps = ["IrrationalConstants", "LogExpFunctions", "OpenLibm_jll", "OpenSpecFun_jll"] +git-tree-sha1 = "f2685b435df2613e25fc10ad8c26dddb8640f547" +uuid = "276daf66-3868-5448-9aa4-cd146d93841b" +version = "2.6.1" +weakdeps = ["ChainRulesCore"] + + [deps.SpecialFunctions.extensions] + SpecialFunctionsChainRulesCoreExt = "ChainRulesCore" + +[[deps.Spglib]] +deps = ["CrystallographyCore", "StaticArraysCore", "StructEquality", "spglib_jll"] +git-tree-sha1 = "3260e525f1aa94d4b420b5ff845c672190c25dc5" +uuid = "f761d5c5-86db-4880-b97f-9680a7cccfb5" +version = "0.9.7" + +[[deps.StaticArrays]] +deps = ["LinearAlgebra", "PrecompileTools", "Random", "StaticArraysCore"] +git-tree-sha1 = "b8693004b385c842357406e3af647701fe783f98" +uuid = "90137ffa-7385-5640-81b9-e52037218182" +version = "1.9.15" +weakdeps = ["ChainRulesCore", "Statistics"] + + [deps.StaticArrays.extensions] + StaticArraysChainRulesCoreExt = "ChainRulesCore" + StaticArraysStatisticsExt = "Statistics" + +[[deps.StaticArraysCore]] +git-tree-sha1 = "6ab403037779dae8c514bad259f32a447262455a" +uuid = "1e83bf80-4336-4d27-bf5d-d5a4f845583c" +version = "1.4.4" + +[[deps.Statistics]] +deps = ["LinearAlgebra", "SparseArrays"] +uuid = "10745b16-79ce-11e8-11f9-7d13ad32a3b2" +version = "1.10.0" + +[[deps.StatsAPI]] +deps = ["LinearAlgebra"] +git-tree-sha1 = "9d72a13a3f4dd3795a195ac5a44d7d6ff5f552ff" +uuid = "82ae8749-77ed-4fe6-ae5f-f523153014b0" +version = "1.7.1" + +[[deps.StatsBase]] +deps = ["AliasTables", "DataAPI", "DataStructures", "LinearAlgebra", "LogExpFunctions", "Missings", "Printf", "Random", "SortingAlgorithms", "SparseArrays", "Statistics", "StatsAPI"] +git-tree-sha1 = "064b532283c97daae49e544bb9cb413c26511f8c" +uuid = "2913bbd2-ae8a-5f71-8c99-4fb6c76f3a91" +version = "0.34.8" + +[[deps.StructEquality]] +deps = ["Compat"] +git-tree-sha1 = "192a9f1de3cfef80ab1a4ba7b150bb0e11ceedcf" +uuid = "6ec83bb0-ed9f-11e9-3b4c-2b04cb4e219c" +version = "2.1.0" + +[[deps.SuiteSparse_jll]] +deps = ["Artifacts", "Libdl", "libblastrampoline_jll"] +uuid = "bea87d4a-7f5b-5778-9afe-8cc45184846c" +version = "7.2.1+1" + +[[deps.TOML]] +deps = ["Dates"] +uuid = "fa267f1f-6049-4f14-aa54-33bafae1ed76" +version = "1.0.3" + +[[deps.Tar]] +deps = ["ArgTools", "SHA"] +uuid = "a4e569a6-e804-4fa4-b0f3-eef7a1d5b13e" +version = "1.10.0" + +[[deps.Test]] +deps = ["InteractiveUtils", "Logging", "Random", "Serialization"] +uuid = "8dfed614-e22c-5e08-85e1-65c5234f0b40" + +[[deps.TimerOutputs]] +deps = ["ExprTools", "Printf"] +git-tree-sha1 = "3748bd928e68c7c346b52125cf41fff0de6937d0" +uuid = "a759f4b9-e2f1-59dc-863e-4aeb61b1ea8f" +version = "0.5.29" + + [deps.TimerOutputs.extensions] + FlameGraphsExt = "FlameGraphs" + + [deps.TimerOutputs.weakdeps] + FlameGraphs = "08572546-2f56-4bcf-ba4e-bab62c3a3f89" + +[[deps.UUIDs]] +deps = ["Random", "SHA"] +uuid = "cf7118a7-6976-5b1a-9a39-7adc72f591a4" + +[[deps.UnPack]] +git-tree-sha1 = "387c1f73762231e86e0c9c5443ce3b4a0a9a0c2b" +uuid = "3a884ed6-31ef-47d7-9d2a-63182c4928ed" +version = "1.0.2" + +[[deps.Unicode]] +uuid = "4ec0a83e-493e-50e2-b9ac-8f72acf5a8f5" + +[[deps.Unitful]] +deps = ["Dates", "LinearAlgebra", "Random"] +git-tree-sha1 = "83360bda12f61c250835830cc40b64f487cc2230" +uuid = "1986cc42-f94f-5a68-af5c-568840ba703d" +version = "1.25.1" + + [deps.Unitful.extensions] + ConstructionBaseUnitfulExt = "ConstructionBase" + ForwardDiffExt = "ForwardDiff" + InverseFunctionsUnitfulExt = "InverseFunctions" + LatexifyExt = ["Latexify", "LaTeXStrings"] + PrintfExt = "Printf" + + [deps.Unitful.weakdeps] + ConstructionBase = "187b0558-2788-49d3-abe0-74a17ed4e7c9" + ForwardDiff = "f6369f11-7733-5829-9624-2563aa707210" + InverseFunctions = "3587e190-3f89-42d0-90ee-14403ec27112" + LaTeXStrings = "b964fa9f-0449-5b57-a5c2-d3ea65f4040f" + Latexify = "23fbe1c1-3f47-55db-b15f-69d7ec21a316" + Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7" + +[[deps.UnitfulAtomic]] +deps = ["Unitful"] +git-tree-sha1 = "903be579194534af1c4b4778d1ace676ca042238" +uuid = "a7773ee8-282e-5fa2-be4e-bd808c38a91a" +version = "1.0.0" + +[[deps.VectorInterface]] +deps = ["LinearAlgebra"] +git-tree-sha1 = "9166406dedd38c111a6574e9814be83d267f8aec" +uuid = "409d34a3-91d5-4945-b6ec-7529ddf182d8" +version = "0.5.0" + +[[deps.WoodburyMatrices]] +deps = ["LinearAlgebra", "SparseArrays"] +git-tree-sha1 = "c1a7aa6219628fcd757dede0ca95e245c5cd9511" +uuid = "efce3f68-66dc-5838-9240-27a6d6f5f9b6" +version = "1.0.0" + +[[deps.XML2_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Libiconv_jll", "Zlib_jll"] +git-tree-sha1 = "5c959b708667b34cb758e8d7c6f8e69b94c32deb" +uuid = "02c8fc9c-b97f-50b9-bbe4-9be30ff0a78a" +version = "2.15.1+0" + +[[deps.Zlib_jll]] +deps = ["Libdl"] +uuid = "83775a58-1f1d-513f-b197-d71354ab007a" +version = "1.2.13+1" + +[[deps.libblastrampoline_jll]] +deps = ["Artifacts", "Libdl"] +uuid = "8e850b90-86db-534c-a0d3-1478176c7d93" +version = "5.11.0+0" + +[[deps.nghttp2_jll]] +deps = ["Artifacts", "Libdl"] +uuid = "8e850ede-7688-5339-a07c-302acd2aaf8d" +version = "1.52.0+1" + +[[deps.oneTBB_jll]] +deps = ["Artifacts", "JLLWrappers", "LazyArtifacts", "Libdl"] +git-tree-sha1 = "1350188a69a6e46f799d3945beef36435ed7262f" +uuid = "1317d2d5-d96f-522e-a858-c73665f53c3e" +version = "2022.0.0+1" + +[[deps.p7zip_jll]] +deps = ["Artifacts", "Libdl"] +uuid = "3f19e933-33d8-53b3-aaab-bd5110c3b7a0" +version = "17.4.0+2" + +[[deps.spglib_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl"] +git-tree-sha1 = "bc328924cf4975fe49e6416f7e1622e8ceda55e8" +uuid = "ac4a9f1e-bdb2-5204-990c-47c8b2f70d4e" +version = "2.1.0+0" diff --git a/src/DispatchFunctional.jl b/src/DispatchFunctional.jl index 20373c191b..5fb3daf05c 100644 --- a/src/DispatchFunctional.jl +++ b/src/DispatchFunctional.jl @@ -21,7 +21,6 @@ function LibxcFunctional(identifier::Symbol) LibxcFunctional{family,kind}(identifier) end -DftFunctionals.identifier(fun::LibxcFunctional) = fun.identifier function DftFunctionals.has_energy(func::LibxcFunctional) 0 in Libxc.supported_derivatives(Libxc.Functional(func.identifier)) end @@ -140,7 +139,6 @@ struct DispatchFunctional{Family,Kind} <: Functional{Family,Kind} inner::LibxcFunctional{Family,Kind} end DispatchFunctional(identifier::Symbol) = DispatchFunctional(LibxcFunctional(identifier)) -DftFunctionals.identifier(fun::DispatchFunctional) = identifier(fun.inner) DftFunctionals.has_energy(fun::DispatchFunctional) = has_energy(fun.inner) for fun in (:potential_terms, :kernel_terms) @@ -150,7 +148,7 @@ for fun in (:potential_terms, :kernel_terms) $fun(fun.inner, ρ, args...) end function DftFunctionals.$fun(fun::DispatchFunctional, ρ::AbstractMatrix, args...) - $fun(DftFunctional(identifier(fun)), ρ, args...) + $fun(DftFunctional(fun.inner.identifier), ρ, args...) end end end diff --git a/src/terms/xc.jl b/src/terms/xc.jl index b9ead3cdd3..aa98c08b26 100644 --- a/src/terms/xc.jl +++ b/src/terms/xc.jl @@ -25,7 +25,14 @@ end function Base.show(io::IO, xc::Xc) fac = isone(xc.scaling_factor) ? "" : ", scaling_factor=$(xc.scaling_factor)" - fun = join(xc.functionals, ", ") + functional_identifiers = map(xc.functionals) do f + if f isa DispatchFunctional + string(f.inner.identifier) + else + string(f) + end + end + fun = join(functional_identifiers, ", ") print(io, "Xc($fun$fac)") end @@ -38,17 +45,8 @@ function (xc::Xc)(basis::PlaneWaveBasis{T}) where {T} ρcore = ρ_from_total(basis, atomic_total_density(basis, CoreDensity())) minimum(ρcore) < -sqrt(eps(T)) && @warn("Negative ρcore detected: $(minimum(ρcore))") end - functionals = map(xc.functionals) do fun - # Strip duals from functional parameters if needed - params = parameters(fun) - if !isempty(params) - newparams = convert_dual.(T, params) - fun = change_parameters(fun, newparams; keep_identifier=true) - end - fun - end - TermXc(convert(Vector{Functional}, functionals), - convert_dual(T, xc.scaling_factor), + TermXc(xc.functionals, + T(xc.scaling_factor), T(xc.potential_threshold), ρcore) end diff --git a/src/workarounds/forwarddiff_rules.jl b/src/workarounds/forwarddiff_rules.jl index c9295085f9..c7cbed6412 100644 --- a/src/workarounds/forwarddiff_rules.jl +++ b/src/workarounds/forwarddiff_rules.jl @@ -172,7 +172,7 @@ function construct_value(model::Model{T}) where {T <: Dual} model.model_name, model.n_electrons, magnetic_moments=value_type(T)[], # Symmetries given explicitly - terms=model.term_types, + terms=map(construct_term_value, model.term_types), temperature=ForwardDiff.value(model.temperature), model.smearing, εF=ForwardDiff.value(model.εF), @@ -203,6 +203,28 @@ function construct_value(psp::PspUpf{T,I}) where {T <: AbstractFloat, I <: Abstr psp end +# term types don't have a supertype, so we use a different function name +# by default, don't convert +construct_term_value(x::Any) = x +function construct_term_value(x::Xc) + functionals = map(x.functionals) do f + if f isa DispatchFunctional + f + else + construct_value(f) + end + end + Xc(functionals, ForwardDiff.value(x.scaling_factor), x.potential_threshold, x.use_nlcc) +end +# get the value of each field of the functional +@generated function construct_value(x::F) where {F <: DftFunctionals.Functional} + new_arguments = map(fieldnames(F)) do fn + :(ForwardDiff.value(x.$fn)) + end + # Use typename(...).wrapper to reconstruct the correct parametrized type (without Duals) + :($(Base.typename(F).wrapper)($(new_arguments...))) +end + function construct_value(basis::PlaneWaveBasis{T}) where {T <: Dual} # NOTE: This is a pretty slow function as it *recomputes* basically # everything instead of just extracting the primal data contained diff --git a/test/forwarddiff.jl b/test/forwarddiff.jl index 6b0293f678..4c4ecebae4 100644 --- a/test/forwarddiff.jl +++ b/test/forwarddiff.jl @@ -214,7 +214,7 @@ end pos = [[1.01, 1.02, 1.03] / 8, -ones(3) / 8] pbec = DftFunctional(:gga_c_pbe) pbex = DftFunctional(:gga_x_pbe) - pbex = change_parameters(pbex, parameters(pbex) + ComponentArray(κ=0, μ=ε1)) + pbex = DftFunctionals.PbeExchange(; κ=pbex.κ, μ=pbex.μ+ε1) model = model_DFT(Matrix{T}(silicon.lattice), silicon.atoms, pos; functionals=[pbex, pbec])