Package evaluation of AiidaDFTK on Julia 1.13.0-DEV.1277 (fa66b63fc3*) started at 2025-10-08T12:43:34.491 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 10.08s ################################################################################ # Installation # Installing AiidaDFTK... Resolving package versions... Updating `~/.julia/environments/v1.13/Project.toml` [26386dbc] + AiidaDFTK v0.2.0 Updating `~/.julia/environments/v1.13/Manifest.toml` [47edcb42] + ADTypes v1.18.0 [621f4979] + AbstractFFTs v1.5.0 [7d9f7c33] + Accessors v0.1.42 [79e6a3ab] + Adapt v4.4.0 [26386dbc] + AiidaDFTK v0.2.0 [66dad0bd] + AliasTables v1.1.3 [4fba245c] + ArrayInterface v7.20.0 [a963bdd2] + AtomsBase v0.5.1 [a3e0e189] + AtomsCalculators v0.2.3 [13072b0f] + AxisAlgorithms v1.1.0 [ada6cbde] + Bravais v0.2.5 [23470ee3] + Brillouin v0.5.29 [d360d2e6] + ChainRulesCore v1.26.0 [38540f10] + CommonSolve v0.2.4 [bbf7d656] + CommonSubexpressions v0.3.1 [f70d9fcc] + CommonWorldInvalidations v1.0.0 [34da2185] + Compat v4.18.1 [b0b7db55] + ComponentArrays v0.15.29 [a33af91c] + CompositionsBase v0.1.2 [187b0558] + ConstructionBase v1.6.0 ⌅ [80545937] + CrystallographyCore v0.3.3 [acf6eb54] + DFTK v0.7.17 [9a962f9c] + DataAPI v1.16.0 [864edb3b] + DataStructures v0.19.1 [6bd331d2] + DftFunctionals v0.3.1 [163ba53b] + DiffResults v1.1.0 [b552c78f] + DiffRules v1.15.1 [a0c0ee7d] + DifferentiationInterface v0.7.8 [c3f9d41a] + DirectQhull v0.2.1 [ffbed154] + DocStringExtensions v0.9.5 [4e289a0a] + EnumX v1.0.5 [e2ba6199] + ExprTools v0.1.10 [8f5d6c58] + EzXML v1.2.2 [7a1cc6ca] + FFTW v1.10.0 [5789e2e9] + FileIO v1.17.0 [1a297f60] + FillArrays v1.14.0 [6a86dc24] + FiniteDiff v2.28.1 [f6369f11] + ForwardDiff v1.2.1 [d9f16b24] + Functors v0.5.2 [46192b85] + GPUArraysCore v0.2.0 [076d061b] + HashArrayMappedTries v0.2.0 [615f187c] + IfElse v0.1.1 [a98d9a8b] + Interpolations v0.16.2 [3587e190] + InverseFunctions v0.1.17 [92d709cd] + IrrationalConstants v0.2.4 [c8e1da08] + IterTools v1.10.0 ⌅ [033835bb] + JLD2 v0.5.15 [692b3bcd] + JLLWrappers v1.7.1 [0f8b85d8] + JSON3 v1.14.3 [0b1a1467] + KrylovKit v0.10.1 [66e17ffc] + Libxc v0.3.20 [d3d80556] + LineSearches v7.4.0 [7a12625a] + LinearMaps v3.11.4 [2ab3a3ac] + LogExpFunctions v0.3.29 [e6f89c97] + LoggingExtras v1.2.0 [da04e1cc] + MPI v0.20.23 [3da0fdf6] + MPIPreferences v0.1.11 [1914dd2f] + MacroTools v0.5.16 [e1d29d7a] + Missings v1.2.0 [d41bc354] + NLSolversBase v7.10.0 [77ba4419] + NaNMath v1.1.3 [6fe1bfb0] + OffsetArrays v1.17.0 [429524aa] + Optim v1.13.2 [bac558e1] + OrderedCollections v1.8.1 [65ce6f38] + PackageExtensionCompat v1.0.2 [d96e819e] + Parameters v0.12.3 [69de0a69] + Parsers v2.8.3 [7b2266bf] + PeriodicTable v1.2.1 [eebad327] + PkgVersion v0.3.3 [f27b6e38] + Polynomials v4.1.0 [85a6dd25] + PositiveFactorizations v0.2.4 [aea7be01] + PrecompileTools v1.3.3 [21216c6a] + Preferences v1.5.0 [5751a51d] + PseudoPotentialData v0.2.4 ⌅ [cb339c56] + PseudoPotentialIO v0.1.1 [43287f4e] + PtrArrays v1.3.0 [c84ed2f1] + Ratios v0.4.5 [3cdcf5f2] + RecipesBase v1.3.4 [189a3867] + Reexport v1.2.2 [ae029012] + Requires v1.3.1 [f2b01f46] + Roots v2.2.10 [431bcebd] + SciMLPublic v1.0.0 [7e506255] + ScopedValues v1.5.0 [efcf1570] + Setfield v1.1.2 [a2af1166] + SortingAlgorithms v1.2.2 [276daf66] + SpecialFunctions v2.6.1 ⌅ [f761d5c5] + Spglib v0.9.7 [aedffcd0] + Static v1.3.0 [0d7ed370] + StaticArrayInterface v1.8.0 [90137ffa] + StaticArrays v1.9.15 [1e83bf80] + StaticArraysCore v1.4.3 [10745b16] + Statistics v1.11.1 [82ae8749] + StatsAPI v1.7.1 [2913bbd2] + StatsBase v0.34.6 [6ec83bb0] + StructEquality v2.1.0 [856f2bd8] + StructTypes v1.11.0 [a759f4b9] + TimerOutputs v0.5.29 [3bb67fe8] + TranscodingStreams v0.11.3 [3a884ed6] + UnPack v1.0.2 [1986cc42] + Unitful v1.25.0 [a7773ee8] + UnitfulAtomic v1.0.0 [409d34a3] + VectorInterface v0.5.0 [efce3f68] + WoodburyMatrices v1.0.0 [4ee394cb] + CUDA_Driver_jll v13.0.1+0 [76a88914] + CUDA_Runtime_jll v0.19.1+0 [f5851436] + FFTW_jll v3.3.11+0 ⌃ [e33a78d0] + Hwloc_jll v2.12.1+0 [1d5cc7b8] + IntelOpenMP_jll v2025.2.0+0 [94ce4f54] + Libiconv_jll v1.18.0+0 [25af9330] + Libxc_GPU_jll v7.0.0+2 [a56a6d9d] + Libxc_jll v7.0.0+2 [856f044c] + MKL_jll v2025.2.0+0 [7cb0a576] + MPICH_jll v4.3.1+0 [f1f71cc9] + MPItrampoline_jll v5.5.4+0 [9237b28f] + MicrosoftMPI_jll v10.1.4+3 [fe0851c0] + OpenMPI_jll v5.0.8+0 [efe28fd5] + OpenSpecFun_jll v0.5.6+0 ⌅ [784f63db] + Qhull_jll v8.0.1004+0 [02c8fc9c] + XML2_jll v2.14.4+0 [1317d2d5] + oneTBB_jll v2022.0.0+0 ⌅ [ac4a9f1e] + spglib_jll v2.1.0+0 [0dad84c5] + ArgTools v1.1.2 [56f22d72] + Artifacts v1.11.0 [2a0f44e3] + Base64 v1.11.0 [ade2ca70] + Dates v1.11.0 [8ba89e20] + Distributed v1.11.0 [f43a241f] + Downloads v1.7.0 [7b1f6079] + FileWatching v1.11.0 [9fa8497b] + Future v1.11.0 [b77e0a4c] + InteractiveUtils v1.11.0 [ac6e5ff7] + JuliaSyntaxHighlighting v1.12.0 [4af54fe1] + LazyArtifacts v1.11.0 [b27032c2] + LibCURL v0.6.4 [76f85450] + LibGit2 v1.11.0 [8f399da3] + Libdl v1.11.0 [37e2e46d] + LinearAlgebra v1.13.0 [56ddb016] + Logging v1.11.0 [d6f4376e] + Markdown v1.11.0 [a63ad114] + Mmap v1.11.0 [ca575930] + NetworkOptions v1.3.0 [44cfe95a] + Pkg v1.13.0 [de0858da] + Printf v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v0.7.0 [9e88b42a] + Serialization v1.11.0 [1a1011a3] + SharedArrays v1.11.0 [6462fe0b] + Sockets v1.11.0 [2f01184e] + SparseArrays v1.13.0 [f489334b] + StyledStrings v1.11.0 [fa267f1f] + TOML v1.0.3 [a4e569a6] + Tar v1.10.0 [8dfed614] + Test v1.11.0 [cf7118a7] + UUIDs v1.11.0 [4ec0a83e] + Unicode v1.11.0 [e66e0078] + CompilerSupportLibraries_jll v1.3.0+1 [deac9b47] + LibCURL_jll v8.16.0+0 [e37daf67] + LibGit2_jll v1.9.1+0 [29816b5a] + LibSSH2_jll v1.11.3+1 [14a3606d] + MozillaCACerts_jll v2025.9.9 [4536629a] + OpenBLAS_jll v0.3.29+0 [05823500] + OpenLibm_jll v0.8.7+0 [458c3c95] + OpenSSL_jll v3.5.4+0 [efcefdf7] + PCRE2_jll v10.46.0+0 [bea87d4a] + SuiteSparse_jll v7.10.1+0 [83775a58] + Zlib_jll v1.3.1+2 [3161d3a3] + Zstd_jll v1.5.7+1 [8e850b90] + libblastrampoline_jll v5.15.0+0 [8e850ede] + nghttp2_jll v1.67.1+0 [3f19e933] + p7zip_jll v17.6.0+0 Info Packages marked with ⌃ and ⌅ have new versions available. Those with ⌃ may be upgradable, but those with ⌅ are restricted by compatibility constraints from upgrading. To see why use `status --outdated -m` Installation completed after 38.73s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 415.86s ################################################################################ # Testing # Testing AiidaDFTK Status `/tmp/jl_vgTueM/Project.toml` [26386dbc] AiidaDFTK v0.2.0 [a963bdd2] AtomsBase v0.5.1 [ed7c10db] AtomsBaseTesting v0.4.0 [acf6eb54] DFTK v0.7.17 [ffbed154] DocStringExtensions v0.9.5 [f67ccb44] HDF5 v0.17.2 ⌅ [033835bb] JLD2 v0.5.15 [0f8b85d8] JSON3 v1.14.3 [e6f89c97] LoggingExtras v1.2.0 [da04e1cc] MPI v0.20.23 [aea7be01] PrecompileTools v1.3.3 [90137ffa] StaticArrays v1.9.15 [a759f4b9] TimerOutputs v0.5.29 [1986cc42] Unitful v1.25.0 [a7773ee8] UnitfulAtomic v1.0.0 [ade2ca70] Dates v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [37e2e46d] LinearAlgebra v1.13.0 [56ddb016] Logging v1.11.0 [44cfe95a] Pkg v1.13.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_vgTueM/Manifest.toml` [47edcb42] ADTypes v1.18.0 [621f4979] AbstractFFTs v1.5.0 [7d9f7c33] Accessors v0.1.42 [79e6a3ab] Adapt v4.4.0 [26386dbc] AiidaDFTK v0.2.0 [66dad0bd] AliasTables v1.1.3 [4fba245c] ArrayInterface v7.20.0 [a963bdd2] AtomsBase v0.5.1 [ed7c10db] AtomsBaseTesting v0.4.0 [a3e0e189] AtomsCalculators v0.2.3 [13072b0f] AxisAlgorithms v1.1.0 [ada6cbde] Bravais v0.2.5 [23470ee3] Brillouin v0.5.29 [d360d2e6] ChainRulesCore v1.26.0 [38540f10] CommonSolve v0.2.4 [bbf7d656] CommonSubexpressions v0.3.1 [f70d9fcc] CommonWorldInvalidations v1.0.0 [34da2185] Compat v4.18.1 [b0b7db55] ComponentArrays v0.15.29 [a33af91c] CompositionsBase v0.1.2 [187b0558] ConstructionBase v1.6.0 ⌅ [80545937] CrystallographyCore v0.3.3 [acf6eb54] DFTK v0.7.17 [9a962f9c] DataAPI v1.16.0 [864edb3b] DataStructures v0.19.1 [6bd331d2] DftFunctionals v0.3.1 [163ba53b] DiffResults v1.1.0 [b552c78f] DiffRules v1.15.1 [a0c0ee7d] DifferentiationInterface v0.7.8 [c3f9d41a] DirectQhull v0.2.1 [ffbed154] DocStringExtensions v0.9.5 [4e289a0a] EnumX v1.0.5 [e2ba6199] ExprTools v0.1.10 [8f5d6c58] EzXML v1.2.2 [7a1cc6ca] FFTW v1.10.0 [5789e2e9] FileIO v1.17.0 [1a297f60] FillArrays v1.14.0 [6a86dc24] FiniteDiff v2.28.1 [f6369f11] ForwardDiff v1.2.1 [d9f16b24] Functors v0.5.2 [46192b85] GPUArraysCore v0.2.0 [f67ccb44] HDF5 v0.17.2 [076d061b] HashArrayMappedTries v0.2.0 [615f187c] IfElse v0.1.1 [a98d9a8b] Interpolations v0.16.2 [3587e190] InverseFunctions v0.1.17 [92d709cd] IrrationalConstants v0.2.4 [c8e1da08] IterTools v1.10.0 ⌅ [033835bb] JLD2 v0.5.15 [692b3bcd] JLLWrappers v1.7.1 [0f8b85d8] JSON3 v1.14.3 [0b1a1467] KrylovKit v0.10.1 [66e17ffc] Libxc v0.3.20 [d3d80556] LineSearches v7.4.0 [7a12625a] LinearMaps v3.11.4 [2ab3a3ac] LogExpFunctions v0.3.29 [e6f89c97] LoggingExtras v1.2.0 [da04e1cc] MPI v0.20.23 [3da0fdf6] MPIPreferences v0.1.11 [1914dd2f] MacroTools v0.5.16 [e1d29d7a] Missings v1.2.0 [d41bc354] NLSolversBase v7.10.0 [77ba4419] NaNMath v1.1.3 [6fe1bfb0] OffsetArrays v1.17.0 [429524aa] Optim v1.13.2 [bac558e1] OrderedCollections v1.8.1 [65ce6f38] PackageExtensionCompat v1.0.2 [d96e819e] Parameters v0.12.3 [69de0a69] Parsers v2.8.3 [7b2266bf] PeriodicTable v1.2.1 [eebad327] PkgVersion v0.3.3 [f27b6e38] Polynomials v4.1.0 [85a6dd25] PositiveFactorizations v0.2.4 [aea7be01] PrecompileTools v1.3.3 [21216c6a] Preferences v1.5.0 [5751a51d] PseudoPotentialData v0.2.4 ⌅ [cb339c56] PseudoPotentialIO v0.1.1 [43287f4e] PtrArrays v1.3.0 [c84ed2f1] Ratios v0.4.5 [3cdcf5f2] RecipesBase v1.3.4 [189a3867] Reexport v1.2.2 [ae029012] Requires v1.3.1 [f2b01f46] Roots v2.2.10 [431bcebd] SciMLPublic v1.0.0 [7e506255] ScopedValues v1.5.0 [efcf1570] Setfield v1.1.2 [a2af1166] SortingAlgorithms v1.2.2 [276daf66] SpecialFunctions v2.6.1 ⌅ [f761d5c5] Spglib v0.9.7 [aedffcd0] Static v1.3.0 [0d7ed370] StaticArrayInterface v1.8.0 [90137ffa] StaticArrays v1.9.15 [1e83bf80] StaticArraysCore v1.4.3 [10745b16] Statistics v1.11.1 [82ae8749] StatsAPI v1.7.1 [2913bbd2] StatsBase v0.34.6 [6ec83bb0] StructEquality v2.1.0 [856f2bd8] StructTypes v1.11.0 [a759f4b9] TimerOutputs v0.5.29 [3bb67fe8] TranscodingStreams v0.11.3 [3a884ed6] UnPack v1.0.2 [1986cc42] Unitful v1.25.0 [a7773ee8] UnitfulAtomic v1.0.0 [409d34a3] VectorInterface v0.5.0 [efce3f68] WoodburyMatrices v1.0.0 [4ee394cb] CUDA_Driver_jll v13.0.1+0 [76a88914] CUDA_Runtime_jll v0.19.1+0 [f5851436] FFTW_jll v3.3.11+0 [0234f1f7] HDF5_jll v1.14.6+0 ⌃ [e33a78d0] Hwloc_jll v2.12.1+0 [1d5cc7b8] IntelOpenMP_jll v2025.2.0+0 [94ce4f54] Libiconv_jll v1.18.0+0 [25af9330] Libxc_GPU_jll v7.0.0+2 [a56a6d9d] Libxc_jll v7.0.0+2 [856f044c] MKL_jll v2025.2.0+0 [7cb0a576] MPICH_jll v4.3.1+0 [f1f71cc9] MPItrampoline_jll v5.5.4+0 [9237b28f] MicrosoftMPI_jll v10.1.4+3 [fe0851c0] OpenMPI_jll v5.0.8+0 [efe28fd5] OpenSpecFun_jll v0.5.6+0 ⌅ [784f63db] Qhull_jll v8.0.1004+0 [02c8fc9c] XML2_jll v2.14.4+0 [477f73a3] libaec_jll v1.1.4+0 [1317d2d5] oneTBB_jll v2022.0.0+0 ⌅ [ac4a9f1e] spglib_jll v2.1.0+0 [0dad84c5] ArgTools v1.1.2 [56f22d72] Artifacts v1.11.0 [2a0f44e3] Base64 v1.11.0 [ade2ca70] Dates v1.11.0 [8ba89e20] Distributed v1.11.0 [f43a241f] Downloads v1.7.0 [7b1f6079] FileWatching v1.11.0 [9fa8497b] Future v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [ac6e5ff7] JuliaSyntaxHighlighting v1.12.0 [4af54fe1] LazyArtifacts v1.11.0 [b27032c2] LibCURL v0.6.4 [76f85450] LibGit2 v1.11.0 [8f399da3] Libdl v1.11.0 [37e2e46d] LinearAlgebra v1.13.0 [56ddb016] Logging v1.11.0 [d6f4376e] Markdown v1.11.0 [a63ad114] Mmap v1.11.0 [ca575930] NetworkOptions v1.3.0 [44cfe95a] Pkg v1.13.0 [de0858da] Printf v1.11.0 [9a3f8284] Random v1.11.0 [ea8e919c] SHA v0.7.0 [9e88b42a] Serialization v1.11.0 [1a1011a3] SharedArrays v1.11.0 [6462fe0b] Sockets v1.11.0 [2f01184e] SparseArrays v1.13.0 [f489334b] StyledStrings v1.11.0 [fa267f1f] TOML v1.0.3 [a4e569a6] Tar v1.10.0 [8dfed614] Test v1.11.0 [cf7118a7] UUIDs v1.11.0 [4ec0a83e] Unicode v1.11.0 [e66e0078] CompilerSupportLibraries_jll v1.3.0+1 [deac9b47] LibCURL_jll v8.16.0+0 [e37daf67] LibGit2_jll v1.9.1+0 [29816b5a] LibSSH2_jll v1.11.3+1 [14a3606d] MozillaCACerts_jll v2025.9.9 [4536629a] OpenBLAS_jll v0.3.29+0 [05823500] OpenLibm_jll v0.8.7+0 [458c3c95] OpenSSL_jll v3.5.4+0 [efcefdf7] PCRE2_jll v10.46.0+0 [bea87d4a] SuiteSparse_jll v7.10.1+0 [83775a58] Zlib_jll v1.3.1+2 [3161d3a3] Zstd_jll v1.5.7+1 [8e850b90] libblastrampoline_jll v5.15.0+0 [8e850ede] nghttp2_jll v1.67.1+0 [3f19e933] p7zip_jll v17.6.0+0 Info Packages marked with ⌃ and ⌅ have new versions available. Those with ⌃ may be upgradable, but those with ⌅ are restricted by compatibility constraints from upgrading. Testing Running tests... WARNING: Constructor for type "Matrix" was extended in `DFTK` without explicit qualification or import. NOTE: Assumed "Matrix" refers to `Base.Matrix`. This behavior is deprecated and may differ in future versions. NOTE: This behavior may have differed in Julia versions prior to 1.12. Hint: If you intended to create a new generic function of the same name, use `function Matrix end`. Hint: To silence the warning, qualify `Matrix` as `Base.Matrix` in the method signature or explicitly `import Base: Matrix`. ┌ Warning: Calling `load_psp` without specifying a full path to a pseudopotential file (i.e. identifiers such as hgh/lda/Si-q4) are deprecated as DFTK's internal pseudopotential library will be removed in the future. Please use the PseudoPotentialData package to supply pseudopotentials to DFTK. (e.g. here `load_psp(PseudoFamily("cp2k.nc.sr.lda.v0_1.semicore.gth"), :Si)`) └ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/pseudo/load_psp.jl:92 ┌ Warning: Calling `load_psp` without specifying a full path to a pseudopotential file (i.e. identifiers such as hgh/lda/Si-q4) are deprecated as DFTK's internal pseudopotential library will be removed in the future. Please use the PseudoPotentialData package to supply pseudopotentials to DFTK. (e.g. here `load_psp(PseudoFamily("cp2k.nc.sr.lda.v0_1.semicore.gth"), :Si)`) └ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/pseudo/load_psp.jl:92 ┌ Warning: Calling `load_psp` without specifying a full path to a pseudopotential file (i.e. identifiers such as hgh/lda/Si-q4) are deprecated as DFTK's internal pseudopotential library will be removed in the future. Please use the PseudoPotentialData package to supply pseudopotentials to DFTK. (e.g. here `load_psp(PseudoFamily("cp2k.nc.sr.lda.v0_1.semicore.gth"), :Si)`) └ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/pseudo/load_psp.jl:92 ┌ Warning: Negative ρcore detected: -0.00013506632351942515 └ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/terms/xc.jl:39 ┌ Warning: Found ~/.julia in Julia depot path. Ensure that you properly specify JULIA_DEPOT_PATH. └ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:219 [ Info: Imports succeeded -- This indicates that AiidaDFTK was installed correctly and that the MPI environment is likely correct. [ Info: Package version matches requirements -- Expected AiidaDFTK version ∈ *. Actual: 0.2.0. Julia Version 1.13.0-DEV.1277 Commit fa66b63fc3* (2025-10-06 21:31 UTC) Platform Info: OS: Linux (x86_64-linux-gnu) CPU: 128 × AMD EPYC 7502 32-Core Processor WORD_SIZE: 64 LLVM: libLLVM-20.1.8 (ORCJIT, znver2) GC: Built with stock GC Threads: 1 default, 0 interactive, 1 GC (on 1 virtual cores) Environment: JULIA_CPU_THREADS = 1 JULIA_NUM_PRECOMPILE_TASKS = 1 JULIA_PKG_PRECOMPILE_AUTO = 0 JULIA_PKGEVAL = true JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: JULIA_NUM_THREADS = 1 JULIA_LOAD_PATH = @:/tmp/jl_vgTueM DFTK Version 0.7.17 Julia Version 1.13.0-DEV.1277 libxc Version 7.0.0 FFTW.jl provider fftw v3.3.10 BLAS.get_config() LinearAlgebra.BLAS.LBTConfig Libraries: └ [ILP64] libopenblas64_.so MPI.versioninfo() MPIPreferences: binary: MPICH_jll abi: MPICH Package versions MPI.jl: 0.20.23 MPIPreferences.jl: 0.1.11 MPICH_jll: 4.3.1+0 Library information: libmpi: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so libmpi dlpath: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so MPI version: 4.1.0 Library version: MPICH Version: 4.3.1 MPICH Release date: Fri Jun 20 09:24:41 AM CDT 2025 MPICH ABI: 17:1:5 MPICH Device: ch3:nemesis MPICH configure: --build=x86_64-linux-musl --disable-dependency-tracking --disable-doc --enable-fast=ndebug,O3 --enable-static=no --host=x86_64-linux-gnu --prefix=/workspace/destdir --with-device=ch3 --with-hwloc=/workspace/destdir MPICH CC: cc -DNDEBUG -DNVALGRIND -O3 MPICH CXX: c++ -DNDEBUG -DNVALGRIND -O3 MPICH F77: gfortran -O3 MPICH FC: gfortran -O3 MPICH features: MPI launcher: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec MPI launcher path: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec ┌ Info: Threading setup: │ Threads.nthreads() = 1 │ n_DFTK = 1 │ n_fft = 1 └ n_blas = 1 ┌ Warning: Negative ρcore detected: -0.005873882966626208 └ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/terms/xc.jl:39 PlaneWaveBasis discretization: architecture : DFTK.CPU() num. mpi processes : 1 num. julia threads : 1 num. DFTK threads : 1 num. blas threads : 1 num. fft threads : 1 Ecut : 10.0 Ha fft_size : (15, 15, 15), 3375 total points kgrid : MonkhorstPack([2, 2, 2]) num. red. kpoints : 8 num. irred. kpoints : 3 Discretized Model(gga_x_pbe+gga_c_pbe, 3D): lattice (in Bohr) : [-2.71176 , 2.71176 , 2.71176 ] [2.71176 , -2.71176 , 2.71176 ] [2.71176 , 2.71176 , -2.71176 ] unit cell volume : 79.765 Bohr³ atoms : Fe atom potentials : ElementPsp(:Fe, "../Fe.upf") num. electrons : 16 spin polarization : collinear temperature : 0.001 Ha smearing : DFTK.Smearing.Gaussian() terms : Kinetic() AtomicLocal() AtomicNonlocal() Ewald(nothing) PspCorrection() Hartree() Xc(gga_x_pbe, gga_c_pbe) Entropy() ┌ Error: Failed because of an exception │ exception = │ UndefVarError: `DivideAndConquer` not defined in `DFTK` │ Suggestion: check for spelling errors or missing imports. │ Stacktrace: │ [1] rayleigh_ritz(XAX::Hermitian{ComplexF64, Matrix{ComplexF64}}, N::Int64) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/lobpcg_hyper_impl.jl:154 │ [2] rayleigh_ritz(X::DFTK.LazyHcat{ComplexF64, Tuple{SubArray{ComplexF64, 2, Matrix{ComplexF64}, Tuple{Base.Slice{Base.OneTo{Int64}}, UnitRange{Int64}}, true}, SubArray{ComplexF64, 2, Matrix{ComplexF64}, Tuple{Base.Slice{Base.OneTo{Int64}}, UnitRange{Int64}}, true}}}, AX::DFTK.LazyHcat{ComplexF64, Tuple{SubArray{ComplexF64, 2, Matrix{ComplexF64}, Tuple{Base.Slice{Base.OneTo{Int64}}, UnitRange{Int64}}, true}, SubArray{ComplexF64, 2, Matrix{ComplexF64}, Tuple{Base.Slice{Base.OneTo{Int64}}, UnitRange{Int64}}, true}}}, N::Int64) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/lobpcg_hyper_impl.jl:132 │ [3] LOBPCG(A::DFTK.DftHamiltonianBlock, X::Matrix{ComplexF64}, B::UniformScaling{Bool}, precon::PreconditionerTPA{Float64, Vector{Float64}}, tol::Float64, maxiter::Int64; miniter::Int64, ortho_tol::Float64, n_conv_check::Int64, display_progress::Bool) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/lobpcg_hyper_impl.jl:348 │ [4] LOBPCG │ @ ~/.julia/packages/DFTK/L4cBi/src/eigen/lobpcg_hyper_impl.jl:348 [inlined] │ [5] lobpcg_hyper(A::DFTK.DftHamiltonianBlock, X0::Matrix{ComplexF64}; maxiter::Int64, prec::PreconditionerTPA{Float64, Vector{Float64}}, tol::Float64, largest::Bool, n_conv_check::Int64, kwargs::@Kwargs{miniter::Int64}) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/diag_lobpcg_hyper.jl:11 │ [6] kwcall(::@NamedTuple{prec::PreconditionerTPA{Float64, Vector{Float64}}, tol::Float64, miniter::Int64, maxiter::Int64, n_conv_check::Int64}, ::typeof(lobpcg_hyper), A::DFTK.DftHamiltonianBlock, X0::Matrix{ComplexF64}) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/diag_lobpcg_hyper.jl:5 │ [7] diagonalize_all_kblocks(eigensolver::typeof(lobpcg_hyper), ham::Hamiltonian, nev_per_kpoint::Int64; ψguess::Nothing, prec_type::Type{PreconditionerTPA}, interpolate_kpoints::Bool, tol::Float64, miniter::Int64, maxiter::Int64, n_conv_check::Int64) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/diag.jl:50 │ [8] kwcall(::@NamedTuple{ψguess::Nothing, n_conv_check::Int64, miniter::Int64, tol::Float64}, ::typeof(diagonalize_all_kblocks), eigensolver::Function, ham::Hamiltonian, nev_per_kpoint::Int64) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/diag.jl:9 │ [9] next_density(ham::Hamiltonian, nbandsalg::AdaptiveBands, fermialg::FermiBisection; eigensolver::Function, ψ::Nothing, eigenvalues::Nothing, occupation::Nothing, kwargs::@Kwargs{miniter::Int64, tol::Float64}) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/self_consistent_field.jl:74 │ [10] kwcall(::@NamedTuple{eigensolver::typeof(lobpcg_hyper), ψ::Nothing, eigenvalues::Nothing, occupation::Nothing, miniter::Int64, tol::Float64}, ::typeof(DFTK.next_density), ham::Hamiltonian, nbandsalg::AdaptiveBands, fermialg::FermiBisection) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/self_consistent_field.jl:54 │ [11] (::DFTK.var"#fixpoint_map#832"{Float64, ScfConvergenceEnergy, Int64, KerkerDosMixing, Float64, typeof(lobpcg_hyper), AdaptiveDiagtol, AdaptiveBands, FermiBisection, ComposedFunction{ScfDefaultCallback, ScfSaveCheckpoints}, Bool, PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}, Dates.DateTime, UInt64})(ρin::Array{Float64, 4}, info::@NamedTuple{ρin::Array{Float64, 4}, τ::Nothing, ψ::Nothing, occupation::Nothing, eigenvalues::Nothing, εF::Nothing, n_iter::Int64, n_matvec::Int64, timedout::Bool, converged::Bool, history_Etot::Vector{Float64}, history_Δρ::Vector{Float64}}) │ @ DFTK ./none:-1 │ [12] (::DFTK.var"#anderson#796"{DFTK.var"#anderson#795#797"{@Kwargs{}}})(f::DFTK.var"#fixpoint_map#832"{Float64, ScfConvergenceEnergy, Int64, KerkerDosMixing, Float64, typeof(lobpcg_hyper), AdaptiveDiagtol, AdaptiveBands, FermiBisection, ComposedFunction{ScfDefaultCallback, ScfSaveCheckpoints}, Bool, PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}, Dates.DateTime, UInt64}, x0::Array{Float64, 4}, info0::@NamedTuple{ρin::Array{Float64, 4}, τ::Nothing, ψ::Nothing, occupation::Nothing, eigenvalues::Nothing, εF::Nothing, n_iter::Int64, n_matvec::Int64, timedout::Bool, converged::Bool, history_Etot::Vector{Float64}, history_Δρ::Vector{Float64}}; maxiter::Int64) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/scf_solvers.jl:49 │ [13] kwcall(::@NamedTuple{maxiter::Int64}, ::DFTK.var"#anderson#796"{DFTK.var"#anderson#795#797"{@Kwargs{}}}, f::Function, x0::Array{Float64, 4}, info0::@NamedTuple{ρin::Array{Float64, 4}, τ::Nothing, ψ::Nothing, occupation::Nothing, eigenvalues::Nothing, εF::Nothing, n_iter::Int64, n_matvec::Int64, timedout::Bool, converged::Bool, history_Etot::Vector{Float64}, history_Δρ::Vector{Float64}}) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/scf_solvers.jl:43 │ [14] self_consistent_field(basis::PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}; ρ::Array{Float64, 4}, τ::Nothing, ψ::Nothing, tol::Float64, is_converged::ScfConvergenceEnergy, miniter::Int64, maxiter::Int64, maxtime::Dates.Second, mixing::KerkerDosMixing, damping::Float64, solver::DFTK.var"#anderson#796"{DFTK.var"#anderson#795#797"{@Kwargs{}}}, eigensolver::typeof(lobpcg_hyper), diagtolalg::AdaptiveDiagtol, nbandsalg::AdaptiveBands, fermialg::FermiBisection, callback::ComposedFunction{ScfDefaultCallback, ScfSaveCheckpoints}, compute_consistent_energies::Bool, response::ResponseOptions) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/self_consistent_field.jl:130 │ [15] kwcall(::@NamedTuple{callback::ComposedFunction{ScfDefaultCallback, ScfSaveCheckpoints}, diagtolalg::AdaptiveDiagtol, ψ::Nothing, ρ::Array{Float64, 4}, maxtime::Dates.Second, mixing::KerkerDosMixing, is_converged::ScfConvergenceEnergy}, ::typeof(self_consistent_field), basis::PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/self_consistent_field.jl:130 │ [16] run_self_consistent_field(data::JSON3.Object{Base.CodeUnits{UInt8, String}, Vector{UInt64}}, system::FlexibleSystem{3, Atom{3, Quantity{Float64, 𝐋, Unitful.FreeUnits{(a₀,), 𝐋, nothing}}, Quantity{Float64, 𝐋 𝐓^-1, Unitful.FreeUnits{(nm, s^-1), 𝐋 𝐓^-1, nothing}}, Quantity{Float64, 𝐌, Unitful.FreeUnits{(u,), 𝐌, nothing}}}, PeriodicCell{3, Quantity{Float64, 𝐋, Unitful.FreeUnits{(a₀,), 𝐋, nothing}}}}, basis::PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}) │ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:77 │ [17] run_scf(data::JSON3.Object{Base.CodeUnits{UInt8, String}, Vector{UInt64}}, system::FlexibleSystem{3, Atom{3, Quantity{Float64, 𝐋, Unitful.FreeUnits{(a₀,), 𝐋, nothing}}, Quantity{Float64, 𝐋 𝐓^-1, Unitful.FreeUnits{(nm, s^-1), 𝐋 𝐓^-1, nothing}}, Quantity{Float64, 𝐌, Unitful.FreeUnits{(u,), 𝐌, nothing}}}, PeriodicCell{3, Quantity{Float64, 𝐋, Unitful.FreeUnits{(a₀,), 𝐋, nothing}}}}, basis::PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}) │ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:88 │ [18] _run(; inputfile::String, allowed_versions::String) │ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:167 │ [19] _run │ @ ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:111 [inlined] │ [20] (::AiidaDFTK.var"#19#20"{String, String})() │ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:223 │ [21] with_logstate(f::AiidaDFTK.var"#19#20"{String, String}, logstate::Base.CoreLogging.LogState) │ @ Base.CoreLogging ./logging/logging.jl:540 │ [22] with_logger │ @ ./logging/logging.jl:651 [inlined] │ [23] run(; inputfile::String, allowed_versions::String) │ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:217 │ [24] run │ @ ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:205 [inlined] │ [25] #36 │ @ ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:207 [inlined] │ [26] cd(f::var"#36#37"{String}, dir::String) │ @ Base.Filesystem ./file.jl:112 │ [27] (::var"#34#35"{Bool, String, Float64})(dir::String) │ @ Main ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:206 │ [28] mktempdir(fn::var"#34#35"{Bool, String, Float64}, parent::String; prefix::String) │ @ Base.Filesystem ./file.jl:936 │ [29] mktempdir │ @ ./file.jl:932 [inlined] │ [30] macro expansion │ @ ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:204 [inlined] │ [31] macro expansion │ @ /opt/julia/share/julia/stdlib/v1.13/Test/src/Test.jl:1952 [inlined] │ [32] (::var"#run_functionality_test#run_functionality_test##0"{var"#run_functionality_test#10#33"})(inputfile::String, ref_energy::Float64; bands::Bool) │ @ Main ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:204 │ [33] (::var"#run_functionality_test#run_functionality_test##0"{var"#run_functionality_test#10#33"})(inputfile::String, ref_energy::Float64) │ @ Main ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:201 │ [34] top-level scope │ @ ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:13 │ [35] macro expansion │ @ /opt/julia/share/julia/stdlib/v1.13/Test/src/Test.jl:1952 [inlined] │ [36] macro expansion │ @ ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:199 [inlined] │ [37] macro expansion │ @ /opt/julia/share/julia/stdlib/v1.13/Test/src/Test.jl:1952 [inlined] │ [38] macro expansion │ @ ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:235 [inlined] │ [39] include(mapexpr::Function, mod::Module, _path::String) │ @ Base ./Base.jl:310 │ [40] top-level scope │ @ none:6 │ [41] eval(m::Module, e::Any) │ @ Core ./boot.jl:489 │ [42] exec_options(opts::Base.JLOptions) │ @ Base ./client.jl:310 │ [43] _start() │ @ Base ./client.jl:577 └ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:225 iron.json: Error During Test at /home/pkgeval/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:202 Got exception outside of a @test UndefVarError: `DivideAndConquer` not defined in `DFTK` Suggestion: check for spelling errors or missing imports. Stacktrace: [1] rayleigh_ritz(XAX::Hermitian{ComplexF64, Matrix{ComplexF64}}, N::Int64) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/lobpcg_hyper_impl.jl:154 [2] rayleigh_ritz(X::DFTK.LazyHcat{ComplexF64, Tuple{SubArray{ComplexF64, 2, Matrix{ComplexF64}, Tuple{Base.Slice{Base.OneTo{Int64}}, UnitRange{Int64}}, true}, SubArray{ComplexF64, 2, Matrix{ComplexF64}, Tuple{Base.Slice{Base.OneTo{Int64}}, UnitRange{Int64}}, true}}}, AX::DFTK.LazyHcat{ComplexF64, Tuple{SubArray{ComplexF64, 2, Matrix{ComplexF64}, Tuple{Base.Slice{Base.OneTo{Int64}}, UnitRange{Int64}}, true}, SubArray{ComplexF64, 2, Matrix{ComplexF64}, Tuple{Base.Slice{Base.OneTo{Int64}}, UnitRange{Int64}}, true}}}, N::Int64) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/lobpcg_hyper_impl.jl:132 [3] LOBPCG(A::DFTK.DftHamiltonianBlock, X::Matrix{ComplexF64}, B::UniformScaling{Bool}, precon::PreconditionerTPA{Float64, Vector{Float64}}, tol::Float64, maxiter::Int64; miniter::Int64, ortho_tol::Float64, n_conv_check::Int64, display_progress::Bool) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/lobpcg_hyper_impl.jl:348 [4] LOBPCG @ ~/.julia/packages/DFTK/L4cBi/src/eigen/lobpcg_hyper_impl.jl:348 [inlined] [5] lobpcg_hyper(A::DFTK.DftHamiltonianBlock, X0::Matrix{ComplexF64}; maxiter::Int64, prec::PreconditionerTPA{Float64, Vector{Float64}}, tol::Float64, largest::Bool, n_conv_check::Int64, kwargs::@Kwargs{miniter::Int64}) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/diag_lobpcg_hyper.jl:11 [6] kwcall(::@NamedTuple{prec::PreconditionerTPA{Float64, Vector{Float64}}, tol::Float64, miniter::Int64, maxiter::Int64, n_conv_check::Int64}, ::typeof(lobpcg_hyper), A::DFTK.DftHamiltonianBlock, X0::Matrix{ComplexF64}) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/diag_lobpcg_hyper.jl:5 [7] diagonalize_all_kblocks(eigensolver::typeof(lobpcg_hyper), ham::Hamiltonian, nev_per_kpoint::Int64; ψguess::Nothing, prec_type::Type{PreconditionerTPA}, interpolate_kpoints::Bool, tol::Float64, miniter::Int64, maxiter::Int64, n_conv_check::Int64) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/diag.jl:50 [8] kwcall(::@NamedTuple{ψguess::Nothing, n_conv_check::Int64, miniter::Int64, tol::Float64}, ::typeof(diagonalize_all_kblocks), eigensolver::Function, ham::Hamiltonian, nev_per_kpoint::Int64) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/diag.jl:9 [9] next_density(ham::Hamiltonian, nbandsalg::AdaptiveBands, fermialg::FermiBisection; eigensolver::Function, ψ::Nothing, eigenvalues::Nothing, occupation::Nothing, kwargs::@Kwargs{miniter::Int64, tol::Float64}) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/self_consistent_field.jl:74 [10] kwcall(::@NamedTuple{eigensolver::typeof(lobpcg_hyper), ψ::Nothing, eigenvalues::Nothing, occupation::Nothing, miniter::Int64, tol::Float64}, ::typeof(DFTK.next_density), ham::Hamiltonian, nbandsalg::AdaptiveBands, fermialg::FermiBisection) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/self_consistent_field.jl:54 [11] (::DFTK.var"#fixpoint_map#832"{Float64, ScfConvergenceEnergy, Int64, KerkerDosMixing, Float64, typeof(lobpcg_hyper), AdaptiveDiagtol, AdaptiveBands, FermiBisection, ComposedFunction{ScfDefaultCallback, ScfSaveCheckpoints}, Bool, PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}, Dates.DateTime, UInt64})(ρin::Array{Float64, 4}, info::@NamedTuple{ρin::Array{Float64, 4}, τ::Nothing, ψ::Nothing, occupation::Nothing, eigenvalues::Nothing, εF::Nothing, n_iter::Int64, n_matvec::Int64, timedout::Bool, converged::Bool, history_Etot::Vector{Float64}, history_Δρ::Vector{Float64}}) @ DFTK ./none:-1 [12] (::DFTK.var"#anderson#796"{DFTK.var"#anderson#795#797"{@Kwargs{}}})(f::DFTK.var"#fixpoint_map#832"{Float64, ScfConvergenceEnergy, Int64, KerkerDosMixing, Float64, typeof(lobpcg_hyper), AdaptiveDiagtol, AdaptiveBands, FermiBisection, ComposedFunction{ScfDefaultCallback, ScfSaveCheckpoints}, Bool, PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}, Dates.DateTime, UInt64}, x0::Array{Float64, 4}, info0::@NamedTuple{ρin::Array{Float64, 4}, τ::Nothing, ψ::Nothing, occupation::Nothing, eigenvalues::Nothing, εF::Nothing, n_iter::Int64, n_matvec::Int64, timedout::Bool, converged::Bool, history_Etot::Vector{Float64}, history_Δρ::Vector{Float64}}; maxiter::Int64) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/scf_solvers.jl:49 [13] kwcall(::@NamedTuple{maxiter::Int64}, ::DFTK.var"#anderson#796"{DFTK.var"#anderson#795#797"{@Kwargs{}}}, f::Function, x0::Array{Float64, 4}, info0::@NamedTuple{ρin::Array{Float64, 4}, τ::Nothing, ψ::Nothing, occupation::Nothing, eigenvalues::Nothing, εF::Nothing, n_iter::Int64, n_matvec::Int64, timedout::Bool, converged::Bool, history_Etot::Vector{Float64}, history_Δρ::Vector{Float64}}) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/scf_solvers.jl:43 [14] self_consistent_field(basis::PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}; ρ::Array{Float64, 4}, τ::Nothing, ψ::Nothing, tol::Float64, is_converged::ScfConvergenceEnergy, miniter::Int64, maxiter::Int64, maxtime::Dates.Second, mixing::KerkerDosMixing, damping::Float64, solver::DFTK.var"#anderson#796"{DFTK.var"#anderson#795#797"{@Kwargs{}}}, eigensolver::typeof(lobpcg_hyper), diagtolalg::AdaptiveDiagtol, nbandsalg::AdaptiveBands, fermialg::FermiBisection, callback::ComposedFunction{ScfDefaultCallback, ScfSaveCheckpoints}, compute_consistent_energies::Bool, response::ResponseOptions) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/self_consistent_field.jl:130 [15] kwcall(::@NamedTuple{callback::ComposedFunction{ScfDefaultCallback, ScfSaveCheckpoints}, diagtolalg::AdaptiveDiagtol, ψ::Nothing, ρ::Array{Float64, 4}, maxtime::Dates.Second, mixing::KerkerDosMixing, is_converged::ScfConvergenceEnergy}, ::typeof(self_consistent_field), basis::PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/self_consistent_field.jl:130 [16] run_self_consistent_field(data::JSON3.Object{Base.CodeUnits{UInt8, String}, Vector{UInt64}}, system::FlexibleSystem{3, Atom{3, Quantity{Float64, 𝐋, Unitful.FreeUnits{(a₀,), 𝐋, nothing}}, Quantity{Float64, 𝐋 𝐓^-1, Unitful.FreeUnits{(nm, s^-1), 𝐋 𝐓^-1, nothing}}, Quantity{Float64, 𝐌, Unitful.FreeUnits{(u,), 𝐌, nothing}}}, PeriodicCell{3, Quantity{Float64, 𝐋, Unitful.FreeUnits{(a₀,), 𝐋, nothing}}}}, basis::PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}) @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:77 [17] run_scf(data::JSON3.Object{Base.CodeUnits{UInt8, String}, Vector{UInt64}}, system::FlexibleSystem{3, Atom{3, Quantity{Float64, 𝐋, Unitful.FreeUnits{(a₀,), 𝐋, nothing}}, Quantity{Float64, 𝐋 𝐓^-1, Unitful.FreeUnits{(nm, s^-1), 𝐋 𝐓^-1, nothing}}, Quantity{Float64, 𝐌, Unitful.FreeUnits{(u,), 𝐌, nothing}}}, PeriodicCell{3, Quantity{Float64, 𝐋, Unitful.FreeUnits{(a₀,), 𝐋, nothing}}}}, basis::PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}) @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:88 [18] _run(; inputfile::String, allowed_versions::String) @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:167 [19] _run @ ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:111 [inlined] [20] (::AiidaDFTK.var"#19#20"{String, String})() @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:223 [21] with_logstate(f::AiidaDFTK.var"#19#20"{String, String}, logstate::Base.CoreLogging.LogState) @ Base.CoreLogging ./logging/logging.jl:540 [22] with_logger @ ./logging/logging.jl:651 [inlined] [23] run(; inputfile::String, allowed_versions::String) @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:217 [24] run @ ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:205 [inlined] [25] #36 @ ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:207 [inlined] [26] cd(f::var"#36#37"{String}, dir::String) @ Base.Filesystem ./file.jl:112 [27] (::var"#34#35"{Bool, String, Float64})(dir::String) @ Main ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:206 [28] mktempdir(fn::var"#34#35"{Bool, String, Float64}, parent::String; prefix::String) @ Base.Filesystem ./file.jl:936 [29] mktempdir @ ./file.jl:932 [inlined] [30] macro expansion @ ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:204 [inlined] [31] macro expansion @ /opt/julia/share/julia/stdlib/v1.13/Test/src/Test.jl:1952 [inlined] [32] (::var"#run_functionality_test#run_functionality_test##0"{var"#run_functionality_test#10#33"})(inputfile::String, ref_energy::Float64; bands::Bool) @ Main ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:204 [33] (::var"#run_functionality_test#run_functionality_test##0"{var"#run_functionality_test#10#33"})(inputfile::String, ref_energy::Float64) @ Main ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:201 [34] top-level scope @ ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:13 [35] macro expansion @ /opt/julia/share/julia/stdlib/v1.13/Test/src/Test.jl:1952 [inlined] [36] macro expansion @ ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:199 [inlined] [37] macro expansion @ /opt/julia/share/julia/stdlib/v1.13/Test/src/Test.jl:1952 [inlined] [38] macro expansion @ ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:235 [inlined] [39] include(mapexpr::Function, mod::Module, _path::String) @ Base ./Base.jl:310 [40] top-level scope @ none:6 [41] eval(m::Module, e::Any) @ Core ./boot.jl:489 [42] exec_options(opts::Base.JLOptions) @ Base ./client.jl:310 [43] _start() @ Base ./client.jl:577 ┌ Warning: Found ~/.julia in Julia depot path. Ensure that you properly specify JULIA_DEPOT_PATH. └ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:219 [ Info: Imports succeeded -- This indicates that AiidaDFTK was installed correctly and that the MPI environment is likely correct. [ Info: Package version matches requirements -- Expected AiidaDFTK version ∈ *. Actual: 0.2.0. Julia Version 1.13.0-DEV.1277 Commit fa66b63fc3* (2025-10-06 21:31 UTC) Platform Info: OS: Linux (x86_64-linux-gnu) CPU: 128 × AMD EPYC 7502 32-Core Processor WORD_SIZE: 64 LLVM: libLLVM-20.1.8 (ORCJIT, znver2) GC: Built with stock GC Threads: 1 default, 0 interactive, 1 GC (on 1 virtual cores) Environment: JULIA_CPU_THREADS = 1 JULIA_NUM_PRECOMPILE_TASKS = 1 JULIA_PKG_PRECOMPILE_AUTO = 0 JULIA_PKGEVAL = true JULIA_DEPOT_PATH = /home/pkgeval/.julia:/usr/local/share/julia: JULIA_NUM_THREADS = 1 JULIA_LOAD_PATH = @:/tmp/jl_vgTueM DFTK Version 0.7.17 Julia Version 1.13.0-DEV.1277 libxc Version 7.0.0 FFTW.jl provider fftw v3.3.10 BLAS.get_config() LinearAlgebra.BLAS.LBTConfig Libraries: └ [ILP64] libopenblas64_.so MPI.versioninfo() MPIPreferences: binary: MPICH_jll abi: MPICH Package versions MPI.jl: 0.20.23 MPIPreferences.jl: 0.1.11 MPICH_jll: 4.3.1+0 Library information: libmpi: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so libmpi dlpath: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/lib/libmpi.so MPI version: 4.1.0 Library version: MPICH Version: 4.3.1 MPICH Release date: Fri Jun 20 09:24:41 AM CDT 2025 MPICH ABI: 17:1:5 MPICH Device: ch3:nemesis MPICH configure: --build=x86_64-linux-musl --disable-dependency-tracking --disable-doc --enable-fast=ndebug,O3 --enable-static=no --host=x86_64-linux-gnu --prefix=/workspace/destdir --with-device=ch3 --with-hwloc=/workspace/destdir MPICH CC: cc -DNDEBUG -DNVALGRIND -O3 MPICH CXX: c++ -DNDEBUG -DNVALGRIND -O3 MPICH F77: gfortran -O3 MPICH FC: gfortran -O3 MPICH features: MPI launcher: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec MPI launcher path: /home/pkgeval/.julia/artifacts/117d9048128625bb3418b0b4cca48739c5d28740/bin/mpiexec ┌ Info: Threading setup: │ Threads.nthreads() = 1 │ n_DFTK = 1 │ n_fft = 1 └ n_blas = 1 ┌ Warning: Calling `load_psp` without specifying a full path to a pseudopotential file (i.e. identifiers such as hgh/lda/Si-q4) are deprecated as DFTK's internal pseudopotential library will be removed in the future. Please use the PseudoPotentialData package to supply pseudopotentials to DFTK. (e.g. here `load_psp(PseudoFamily("cp2k.nc.sr.lda.v0_1.semicore.gth"), :Si)`) └ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/pseudo/load_psp.jl:92 PlaneWaveBasis discretization: architecture : DFTK.CPU() num. mpi processes : 1 num. julia threads : 1 num. DFTK threads : 1 num. blas threads : 1 num. fft threads : 1 Ecut : 10.0 Ha fft_size : (24, 24, 24), 13824 total points kgrid : MonkhorstPack([2, 2, 2]) num. red. kpoints : 8 num. irred. kpoints : 3 Discretized Model(lda_x+lda_c_pw, 3D): lattice (in Bohr) : [0 , 5.13155 , 5.13155 ] [5.13155 , 0 , 5.13155 ] [5.13155 , 5.13155 , 0 ] unit cell volume : 270.26 Bohr³ atoms : Si₂ atom potentials : ElementPsp(:Si, "hgh/lda/si-q4") ElementPsp(:Si, "hgh/lda/si-q4") num. electrons : 8 spin polarization : none temperature : 0.001 Ha smearing : DFTK.Smearing.Gaussian() terms : Kinetic() AtomicLocal() AtomicNonlocal() Ewald(nothing) PspCorrection() Hartree() Xc(lda_x, lda_c_pw) Entropy() ┌ Error: Failed because of an exception │ exception = │ UndefVarError: `DivideAndConquer` not defined in `DFTK` │ Suggestion: check for spelling errors or missing imports. │ Stacktrace: │ [1] rayleigh_ritz(XAX::Hermitian{ComplexF64, Matrix{ComplexF64}}, N::Int64) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/lobpcg_hyper_impl.jl:154 │ [2] rayleigh_ritz(X::DFTK.LazyHcat{ComplexF64, Tuple{SubArray{ComplexF64, 2, Matrix{ComplexF64}, Tuple{Base.Slice{Base.OneTo{Int64}}, UnitRange{Int64}}, true}, SubArray{ComplexF64, 2, Matrix{ComplexF64}, Tuple{Base.Slice{Base.OneTo{Int64}}, UnitRange{Int64}}, true}}}, AX::DFTK.LazyHcat{ComplexF64, Tuple{SubArray{ComplexF64, 2, Matrix{ComplexF64}, Tuple{Base.Slice{Base.OneTo{Int64}}, UnitRange{Int64}}, true}, SubArray{ComplexF64, 2, Matrix{ComplexF64}, Tuple{Base.Slice{Base.OneTo{Int64}}, UnitRange{Int64}}, true}}}, N::Int64) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/lobpcg_hyper_impl.jl:132 │ [3] LOBPCG(A::DFTK.DftHamiltonianBlock, X::Matrix{ComplexF64}, B::UniformScaling{Bool}, precon::PreconditionerTPA{Float64, Vector{Float64}}, tol::Float64, maxiter::Int64; miniter::Int64, ortho_tol::Float64, n_conv_check::Int64, display_progress::Bool) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/lobpcg_hyper_impl.jl:348 │ [4] LOBPCG │ @ ~/.julia/packages/DFTK/L4cBi/src/eigen/lobpcg_hyper_impl.jl:348 [inlined] │ [5] lobpcg_hyper(A::DFTK.DftHamiltonianBlock, X0::Matrix{ComplexF64}; maxiter::Int64, prec::PreconditionerTPA{Float64, Vector{Float64}}, tol::Float64, largest::Bool, n_conv_check::Int64, kwargs::@Kwargs{miniter::Int64}) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/diag_lobpcg_hyper.jl:11 │ [6] kwcall(::@NamedTuple{prec::PreconditionerTPA{Float64, Vector{Float64}}, tol::Float64, miniter::Int64, maxiter::Int64, n_conv_check::Int64}, ::typeof(lobpcg_hyper), A::DFTK.DftHamiltonianBlock, X0::Matrix{ComplexF64}) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/diag_lobpcg_hyper.jl:5 │ [7] diagonalize_all_kblocks(eigensolver::typeof(lobpcg_hyper), ham::Hamiltonian, nev_per_kpoint::Int64; ψguess::Nothing, prec_type::Type{PreconditionerTPA}, interpolate_kpoints::Bool, tol::Float64, miniter::Int64, maxiter::Int64, n_conv_check::Int64) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/diag.jl:50 │ [8] kwcall(::@NamedTuple{ψguess::Nothing, n_conv_check::Int64, miniter::Int64, tol::Float64}, ::typeof(diagonalize_all_kblocks), eigensolver::Function, ham::Hamiltonian, nev_per_kpoint::Int64) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/diag.jl:9 │ [9] next_density(ham::Hamiltonian, nbandsalg::AdaptiveBands, fermialg::FermiBisection; eigensolver::Function, ψ::Nothing, eigenvalues::Nothing, occupation::Nothing, kwargs::@Kwargs{miniter::Int64, tol::Float64}) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/self_consistent_field.jl:74 │ [10] kwcall(::@NamedTuple{eigensolver::typeof(lobpcg_hyper), ψ::Nothing, eigenvalues::Nothing, occupation::Nothing, miniter::Int64, tol::Float64}, ::typeof(DFTK.next_density), ham::Hamiltonian, nbandsalg::AdaptiveBands, fermialg::FermiBisection) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/self_consistent_field.jl:54 │ [11] (::DFTK.var"#fixpoint_map#832"{Float64, ScfConvergenceEnergy, Int64, KerkerDosMixing, Float64, typeof(lobpcg_hyper), AdaptiveDiagtol, AdaptiveBands, FermiBisection, ComposedFunction{ScfDefaultCallback, ScfSaveCheckpoints}, Bool, PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}, Dates.DateTime, UInt64})(ρin::Array{Float64, 4}, info::@NamedTuple{ρin::Array{Float64, 4}, τ::Nothing, ψ::Nothing, occupation::Nothing, eigenvalues::Nothing, εF::Nothing, n_iter::Int64, n_matvec::Int64, timedout::Bool, converged::Bool, history_Etot::Vector{Float64}, history_Δρ::Vector{Float64}}) │ @ DFTK ./none:-1 │ [12] (::DFTK.var"#anderson#796"{DFTK.var"#anderson#795#797"{@Kwargs{}}})(f::DFTK.var"#fixpoint_map#832"{Float64, ScfConvergenceEnergy, Int64, KerkerDosMixing, Float64, typeof(lobpcg_hyper), AdaptiveDiagtol, AdaptiveBands, FermiBisection, ComposedFunction{ScfDefaultCallback, ScfSaveCheckpoints}, Bool, PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}, Dates.DateTime, UInt64}, x0::Array{Float64, 4}, info0::@NamedTuple{ρin::Array{Float64, 4}, τ::Nothing, ψ::Nothing, occupation::Nothing, eigenvalues::Nothing, εF::Nothing, n_iter::Int64, n_matvec::Int64, timedout::Bool, converged::Bool, history_Etot::Vector{Float64}, history_Δρ::Vector{Float64}}; maxiter::Int64) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/scf_solvers.jl:49 │ [13] kwcall(::@NamedTuple{maxiter::Int64}, ::DFTK.var"#anderson#796"{DFTK.var"#anderson#795#797"{@Kwargs{}}}, f::Function, x0::Array{Float64, 4}, info0::@NamedTuple{ρin::Array{Float64, 4}, τ::Nothing, ψ::Nothing, occupation::Nothing, eigenvalues::Nothing, εF::Nothing, n_iter::Int64, n_matvec::Int64, timedout::Bool, converged::Bool, history_Etot::Vector{Float64}, history_Δρ::Vector{Float64}}) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/scf_solvers.jl:43 │ [14] self_consistent_field(basis::PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}; ρ::Array{Float64, 4}, τ::Nothing, ψ::Nothing, tol::Float64, is_converged::ScfConvergenceEnergy, miniter::Int64, maxiter::Int64, maxtime::Dates.Second, mixing::KerkerDosMixing, damping::Float64, solver::DFTK.var"#anderson#796"{DFTK.var"#anderson#795#797"{@Kwargs{}}}, eigensolver::typeof(lobpcg_hyper), diagtolalg::AdaptiveDiagtol, nbandsalg::AdaptiveBands, fermialg::FermiBisection, callback::ComposedFunction{ScfDefaultCallback, ScfSaveCheckpoints}, compute_consistent_energies::Bool, response::ResponseOptions) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/self_consistent_field.jl:130 │ [15] kwcall(::@NamedTuple{callback::ComposedFunction{ScfDefaultCallback, ScfSaveCheckpoints}, diagtolalg::AdaptiveDiagtol, ψ::Nothing, ρ::Array{Float64, 4}, maxtime::Dates.Second, mixing::KerkerDosMixing, is_converged::ScfConvergenceEnergy, nbandsalg::AdaptiveBands}, ::typeof(self_consistent_field), basis::PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}) │ @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/self_consistent_field.jl:130 │ [16] run_self_consistent_field(data::JSON3.Object{Base.CodeUnits{UInt8, String}, Vector{UInt64}}, system::FlexibleSystem{3, Atom{3, Quantity{Float64, 𝐋, Unitful.FreeUnits{(a₀,), 𝐋, nothing}}, Quantity{Float64, 𝐋 𝐓^-1, Unitful.FreeUnits{(nm, s^-1), 𝐋 𝐓^-1, nothing}}, Quantity{Float64, 𝐌, Unitful.FreeUnits{(u,), 𝐌, nothing}}}, PeriodicCell{3, Quantity{Float64, 𝐋, Unitful.FreeUnits{(a₀,), 𝐋, nothing}}}}, basis::PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}) │ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:77 │ [17] run_scf(data::JSON3.Object{Base.CodeUnits{UInt8, String}, Vector{UInt64}}, system::FlexibleSystem{3, Atom{3, Quantity{Float64, 𝐋, Unitful.FreeUnits{(a₀,), 𝐋, nothing}}, Quantity{Float64, 𝐋 𝐓^-1, Unitful.FreeUnits{(nm, s^-1), 𝐋 𝐓^-1, nothing}}, Quantity{Float64, 𝐌, Unitful.FreeUnits{(u,), 𝐌, nothing}}}, PeriodicCell{3, Quantity{Float64, 𝐋, Unitful.FreeUnits{(a₀,), 𝐋, nothing}}}}, basis::PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}) │ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:88 │ [18] _run(; inputfile::String, allowed_versions::String) │ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:167 │ [19] _run │ @ ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:111 [inlined] │ [20] (::AiidaDFTK.var"#19#20"{String, String})() │ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:223 │ [21] with_logstate(f::AiidaDFTK.var"#19#20"{String, String}, logstate::Base.CoreLogging.LogState) │ @ Base.CoreLogging ./logging/logging.jl:540 │ [22] with_logger │ @ ./logging/logging.jl:651 [inlined] │ [23] run(; inputfile::String, allowed_versions::String) │ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:217 │ [24] run │ @ ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:205 [inlined] │ [25] #36 │ @ ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:207 [inlined] │ [26] cd(f::var"#36#37"{String}, dir::String) │ @ Base.Filesystem ./file.jl:112 │ [27] (::var"#34#35"{Bool, String, Float64})(dir::String) │ @ Main ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:206 │ [28] mktempdir(fn::var"#34#35"{Bool, String, Float64}, parent::String; prefix::String) │ @ Base.Filesystem ./file.jl:936 │ [29] mktempdir │ @ ./file.jl:932 [inlined] │ [30] macro expansion │ @ ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:204 [inlined] │ [31] macro expansion │ @ /opt/julia/share/julia/stdlib/v1.13/Test/src/Test.jl:1952 [inlined] │ [32] (::var"#run_functionality_test#run_functionality_test##0"{var"#run_functionality_test#10#33"})(inputfile::String, ref_energy::Float64; bands::Bool) │ @ Main ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:204 │ [33] kwcall(::@NamedTuple{bands::Bool}, ::var"#run_functionality_test#run_functionality_test##0"{var"#run_functionality_test#10#33"}, inputfile::String, ref_energy::Float64) │ @ Main ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:201 │ [34] top-level scope │ @ ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:13 │ [35] macro expansion │ @ /opt/julia/share/julia/stdlib/v1.13/Test/src/Test.jl:1952 [inlined] │ [36] macro expansion │ @ ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:199 [inlined] │ [37] macro expansion │ @ /opt/julia/share/julia/stdlib/v1.13/Test/src/Test.jl:1952 [inlined] │ [38] macro expansion │ @ ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:236 [inlined] │ [39] include(mapexpr::Function, mod::Module, _path::String) │ @ Base ./Base.jl:310 │ [40] top-level scope │ @ none:6 │ [41] eval(m::Module, e::Any) │ @ Core ./boot.jl:489 │ [42] exec_options(opts::Base.JLOptions) │ @ Base ./client.jl:310 │ [43] _start() │ @ Base ./client.jl:577 └ @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:225 silicon_bands.json: Error During Test at /home/pkgeval/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:202 Got exception outside of a @test UndefVarError: `DivideAndConquer` not defined in `DFTK` Suggestion: check for spelling errors or missing imports. Stacktrace: [1] rayleigh_ritz(XAX::Hermitian{ComplexF64, Matrix{ComplexF64}}, N::Int64) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/lobpcg_hyper_impl.jl:154 [2] rayleigh_ritz(X::DFTK.LazyHcat{ComplexF64, Tuple{SubArray{ComplexF64, 2, Matrix{ComplexF64}, Tuple{Base.Slice{Base.OneTo{Int64}}, UnitRange{Int64}}, true}, SubArray{ComplexF64, 2, Matrix{ComplexF64}, Tuple{Base.Slice{Base.OneTo{Int64}}, UnitRange{Int64}}, true}}}, AX::DFTK.LazyHcat{ComplexF64, Tuple{SubArray{ComplexF64, 2, Matrix{ComplexF64}, Tuple{Base.Slice{Base.OneTo{Int64}}, UnitRange{Int64}}, true}, SubArray{ComplexF64, 2, Matrix{ComplexF64}, Tuple{Base.Slice{Base.OneTo{Int64}}, UnitRange{Int64}}, true}}}, N::Int64) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/lobpcg_hyper_impl.jl:132 [3] LOBPCG(A::DFTK.DftHamiltonianBlock, X::Matrix{ComplexF64}, B::UniformScaling{Bool}, precon::PreconditionerTPA{Float64, Vector{Float64}}, tol::Float64, maxiter::Int64; miniter::Int64, ortho_tol::Float64, n_conv_check::Int64, display_progress::Bool) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/lobpcg_hyper_impl.jl:348 [4] LOBPCG @ ~/.julia/packages/DFTK/L4cBi/src/eigen/lobpcg_hyper_impl.jl:348 [inlined] [5] lobpcg_hyper(A::DFTK.DftHamiltonianBlock, X0::Matrix{ComplexF64}; maxiter::Int64, prec::PreconditionerTPA{Float64, Vector{Float64}}, tol::Float64, largest::Bool, n_conv_check::Int64, kwargs::@Kwargs{miniter::Int64}) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/diag_lobpcg_hyper.jl:11 [6] kwcall(::@NamedTuple{prec::PreconditionerTPA{Float64, Vector{Float64}}, tol::Float64, miniter::Int64, maxiter::Int64, n_conv_check::Int64}, ::typeof(lobpcg_hyper), A::DFTK.DftHamiltonianBlock, X0::Matrix{ComplexF64}) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/diag_lobpcg_hyper.jl:5 [7] diagonalize_all_kblocks(eigensolver::typeof(lobpcg_hyper), ham::Hamiltonian, nev_per_kpoint::Int64; ψguess::Nothing, prec_type::Type{PreconditionerTPA}, interpolate_kpoints::Bool, tol::Float64, miniter::Int64, maxiter::Int64, n_conv_check::Int64) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/diag.jl:50 [8] kwcall(::@NamedTuple{ψguess::Nothing, n_conv_check::Int64, miniter::Int64, tol::Float64}, ::typeof(diagonalize_all_kblocks), eigensolver::Function, ham::Hamiltonian, nev_per_kpoint::Int64) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/eigen/diag.jl:9 [9] next_density(ham::Hamiltonian, nbandsalg::AdaptiveBands, fermialg::FermiBisection; eigensolver::Function, ψ::Nothing, eigenvalues::Nothing, occupation::Nothing, kwargs::@Kwargs{miniter::Int64, tol::Float64}) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/self_consistent_field.jl:74 [10] kwcall(::@NamedTuple{eigensolver::typeof(lobpcg_hyper), ψ::Nothing, eigenvalues::Nothing, occupation::Nothing, miniter::Int64, tol::Float64}, ::typeof(DFTK.next_density), ham::Hamiltonian, nbandsalg::AdaptiveBands, fermialg::FermiBisection) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/self_consistent_field.jl:54 [11] (::DFTK.var"#fixpoint_map#832"{Float64, ScfConvergenceEnergy, Int64, KerkerDosMixing, Float64, typeof(lobpcg_hyper), AdaptiveDiagtol, AdaptiveBands, FermiBisection, ComposedFunction{ScfDefaultCallback, ScfSaveCheckpoints}, Bool, PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}, Dates.DateTime, UInt64})(ρin::Array{Float64, 4}, info::@NamedTuple{ρin::Array{Float64, 4}, τ::Nothing, ψ::Nothing, occupation::Nothing, eigenvalues::Nothing, εF::Nothing, n_iter::Int64, n_matvec::Int64, timedout::Bool, converged::Bool, history_Etot::Vector{Float64}, history_Δρ::Vector{Float64}}) @ DFTK ./none:-1 [12] (::DFTK.var"#anderson#796"{DFTK.var"#anderson#795#797"{@Kwargs{}}})(f::DFTK.var"#fixpoint_map#832"{Float64, ScfConvergenceEnergy, Int64, KerkerDosMixing, Float64, typeof(lobpcg_hyper), AdaptiveDiagtol, AdaptiveBands, FermiBisection, ComposedFunction{ScfDefaultCallback, ScfSaveCheckpoints}, Bool, PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}, Dates.DateTime, UInt64}, x0::Array{Float64, 4}, info0::@NamedTuple{ρin::Array{Float64, 4}, τ::Nothing, ψ::Nothing, occupation::Nothing, eigenvalues::Nothing, εF::Nothing, n_iter::Int64, n_matvec::Int64, timedout::Bool, converged::Bool, history_Etot::Vector{Float64}, history_Δρ::Vector{Float64}}; maxiter::Int64) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/scf_solvers.jl:49 [13] kwcall(::@NamedTuple{maxiter::Int64}, ::DFTK.var"#anderson#796"{DFTK.var"#anderson#795#797"{@Kwargs{}}}, f::Function, x0::Array{Float64, 4}, info0::@NamedTuple{ρin::Array{Float64, 4}, τ::Nothing, ψ::Nothing, occupation::Nothing, eigenvalues::Nothing, εF::Nothing, n_iter::Int64, n_matvec::Int64, timedout::Bool, converged::Bool, history_Etot::Vector{Float64}, history_Δρ::Vector{Float64}}) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/scf_solvers.jl:43 [14] self_consistent_field(basis::PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}; ρ::Array{Float64, 4}, τ::Nothing, ψ::Nothing, tol::Float64, is_converged::ScfConvergenceEnergy, miniter::Int64, maxiter::Int64, maxtime::Dates.Second, mixing::KerkerDosMixing, damping::Float64, solver::DFTK.var"#anderson#796"{DFTK.var"#anderson#795#797"{@Kwargs{}}}, eigensolver::typeof(lobpcg_hyper), diagtolalg::AdaptiveDiagtol, nbandsalg::AdaptiveBands, fermialg::FermiBisection, callback::ComposedFunction{ScfDefaultCallback, ScfSaveCheckpoints}, compute_consistent_energies::Bool, response::ResponseOptions) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/self_consistent_field.jl:130 [15] kwcall(::@NamedTuple{callback::ComposedFunction{ScfDefaultCallback, ScfSaveCheckpoints}, diagtolalg::AdaptiveDiagtol, ψ::Nothing, ρ::Array{Float64, 4}, maxtime::Dates.Second, mixing::KerkerDosMixing, is_converged::ScfConvergenceEnergy, nbandsalg::AdaptiveBands}, ::typeof(self_consistent_field), basis::PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}) @ DFTK ~/.julia/packages/DFTK/L4cBi/src/scf/self_consistent_field.jl:130 [16] run_self_consistent_field(data::JSON3.Object{Base.CodeUnits{UInt8, String}, Vector{UInt64}}, system::FlexibleSystem{3, Atom{3, Quantity{Float64, 𝐋, Unitful.FreeUnits{(a₀,), 𝐋, nothing}}, Quantity{Float64, 𝐋 𝐓^-1, Unitful.FreeUnits{(nm, s^-1), 𝐋 𝐓^-1, nothing}}, Quantity{Float64, 𝐌, Unitful.FreeUnits{(u,), 𝐌, nothing}}}, PeriodicCell{3, Quantity{Float64, 𝐋, Unitful.FreeUnits{(a₀,), 𝐋, nothing}}}}, basis::PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}) @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:77 [17] run_scf(data::JSON3.Object{Base.CodeUnits{UInt8, String}, Vector{UInt64}}, system::FlexibleSystem{3, Atom{3, Quantity{Float64, 𝐋, Unitful.FreeUnits{(a₀,), 𝐋, nothing}}, Quantity{Float64, 𝐋 𝐓^-1, Unitful.FreeUnits{(nm, s^-1), 𝐋 𝐓^-1, nothing}}, Quantity{Float64, 𝐌, Unitful.FreeUnits{(u,), 𝐌, nothing}}}, PeriodicCell{3, Quantity{Float64, 𝐋, Unitful.FreeUnits{(a₀,), 𝐋, nothing}}}}, basis::PlaneWaveBasis{Float64, Float64, DFTK.CPU, FFTGrid{Float64, Float64, Array{SVector{3, Int64}, 3}, Array{SVector{3, Float64}, 3}}, Vector{SVector{3, Int64}}}) @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:88 [18] _run(; inputfile::String, allowed_versions::String) @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:167 [19] _run @ ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:111 [inlined] [20] (::AiidaDFTK.var"#19#20"{String, String})() @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:223 [21] with_logstate(f::AiidaDFTK.var"#19#20"{String, String}, logstate::Base.CoreLogging.LogState) @ Base.CoreLogging ./logging/logging.jl:540 [22] with_logger @ ./logging/logging.jl:651 [inlined] [23] run(; inputfile::String, allowed_versions::String) @ AiidaDFTK ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:217 [24] run @ ~/.julia/packages/AiidaDFTK/TdqW5/src/AiidaDFTK.jl:205 [inlined] [25] #36 @ ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:207 [inlined] [26] cd(f::var"#36#37"{String}, dir::String) @ Base.Filesystem ./file.jl:112 [27] (::var"#34#35"{Bool, String, Float64})(dir::String) @ Main ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:206 [28] mktempdir(fn::var"#34#35"{Bool, String, Float64}, parent::String; prefix::String) @ Base.Filesystem ./file.jl:936 [29] mktempdir @ ./file.jl:932 [inlined] [30] macro expansion @ ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:204 [inlined] [31] macro expansion @ /opt/julia/share/julia/stdlib/v1.13/Test/src/Test.jl:1952 [inlined] [32] (::var"#run_functionality_test#run_functionality_test##0"{var"#run_functionality_test#10#33"})(inputfile::String, ref_energy::Float64; bands::Bool) @ Main ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:204 [33] kwcall(::@NamedTuple{bands::Bool}, ::var"#run_functionality_test#run_functionality_test##0"{var"#run_functionality_test#10#33"}, inputfile::String, ref_energy::Float64) @ Main ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:201 [34] top-level scope @ ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:13 [35] macro expansion @ /opt/julia/share/julia/stdlib/v1.13/Test/src/Test.jl:1952 [inlined] [36] macro expansion @ ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:199 [inlined] [37] macro expansion @ /opt/julia/share/julia/stdlib/v1.13/Test/src/Test.jl:1952 [inlined] [38] macro expansion @ ~/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:236 [inlined] [39] include(mapexpr::Function, mod::Module, _path::String) @ Base ./Base.jl:310 [40] top-level scope @ none:6 [41] eval(m::Module, e::Any) @ Core ./boot.jl:489 [42] exec_options(opts::Base.JLOptions) @ Base ./client.jl:310 [43] _start() @ Base ./client.jl:577 Test Summary: | Pass Error Total Time AiidaDFTK.jl | 113 2 115 6m27.1s parse_kwargs | 4 4 5.6s parse_kwargs with interpolations | 1 1 21.2s build_system silicon | 41 41 11.5s build_system iron | 32 32 4.6s build_pseudopotentials silicon | 3 3 13.8s build_pseudopotentials iron | 3 3 12.9s build_basis silicon | 15 15 1m10.1s build_basis iron | 5 5 15.6s store_hdf5 | 9 9 44.9s Functionality test run | 2 2 3m01.8s iron.json | 1 1 2m13.5s silicon_bands.json | 1 1 8.8s RNG of the outermost testset: Random.Xoshiro(0xe097a22ff926c985, 0xe8bc7a298e4d4974, 0xdce258f153e1cb61, 0x3b4eab9fa5c10b9d, 0x8a5f7ec0cfbef011) ERROR: LoadError: Some tests did not pass: 113 passed, 0 failed, 2 errored, 0 broken. in expression starting at /home/pkgeval/.julia/packages/AiidaDFTK/TdqW5/test/runtests.jl:12 Testing failed after 1116.87s ERROR: LoadError: Package AiidaDFTK errored during testing Stacktrace: [1] pkgerror(msg::String) @ Pkg.Types /opt/julia/share/julia/stdlib/v1.13/Pkg/src/Types.jl:68 [2] test(ctx::Pkg.Types.Context, pkgs::Vector{PackageSpec}; coverage::Bool, julia_args::Cmd, test_args::Cmd, test_fn::Nothing, force_latest_compatible_version::Bool, allow_earlier_backwards_compatible_versions::Bool, allow_reresolve::Bool) @ Pkg.Operations /opt/julia/share/julia/stdlib/v1.13/Pkg/src/Operations.jl:2673 [3] test @ /opt/julia/share/julia/stdlib/v1.13/Pkg/src/Operations.jl:2522 [inlined] [4] test(ctx::Pkg.Types.Context, pkgs::Vector{PackageSpec}; coverage::Bool, test_fn::Nothing, julia_args::Cmd, test_args::Cmd, force_latest_compatible_version::Bool, allow_earlier_backwards_compatible_versions::Bool, allow_reresolve::Bool, kwargs::@Kwargs{io::IOContext{IO}}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.13/Pkg/src/API.jl:538 [5] kwcall(::@NamedTuple{julia_args::Cmd, io::IOContext{IO}}, ::typeof(Pkg.API.test), ctx::Pkg.Types.Context, pkgs::Vector{PackageSpec}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.13/Pkg/src/API.jl:515 [6] test(pkgs::Vector{PackageSpec}; io::IOContext{IO}, kwargs::@Kwargs{julia_args::Cmd}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.13/Pkg/src/API.jl:168 [7] kwcall(::@NamedTuple{julia_args::Cmd}, ::typeof(Pkg.API.test), pkgs::Vector{PackageSpec}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.13/Pkg/src/API.jl:157 [8] test(pkgs::Vector{String}; kwargs::@Kwargs{julia_args::Cmd}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.13/Pkg/src/API.jl:156 [9] test @ /opt/julia/share/julia/stdlib/v1.13/Pkg/src/API.jl:156 [inlined] [10] kwcall(::@NamedTuple{julia_args::Cmd}, ::typeof(Pkg.API.test), pkg::String) @ Pkg.API /opt/julia/share/julia/stdlib/v1.13/Pkg/src/API.jl:155 [11] top-level scope @ /PkgEval.jl/scripts/evaluate.jl:219 [12] include(mod::Module, _path::String) @ Base ./Base.jl:309 [13] exec_options(opts::Base.JLOptions) @ Base ./client.jl:344 [14] _start() @ Base ./client.jl:577 in expression starting at /PkgEval.jl/scripts/evaluate.jl:210 PkgEval failed after 2019.87s: package tests unexpectedly errored