Package evaluation to test Quiqbox on Julia 1.14.0-DEV.1563 (14ca1abc72*) started at 2026-01-15T22:42:50.758 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Activating project at `~/.julia/environments/v1.14` Set-up completed after 7.59s ################################################################################ # Installation # Installing Quiqbox... Resolving package versions... Installed LBFGSB ───────────────── v0.4.1 Installed StridedViews ─────────── v0.4.1 Installed Compat ───────────────── v4.18.1 Installed OrderedCollections ───── v1.8.1 Installed Combinatorics ────────── v1.1.0 Installed Statistics ───────────── v1.11.1 Installed SPGBox ───────────────── v0.7.2 Installed DataStructures ───────── v0.19.3 Installed PrecompileTools ──────── v1.3.3 Installed IrrationalConstants ──── v0.2.6 Installed StaticArraysCore ─────── v1.4.4 Installed OpenSpecFun_jll ──────── v0.5.6+0 Installed TupleTools ───────────── v1.6.0 Installed StaticArrays ─────────── v1.9.16 Installed QuadGK ───────────────── v2.11.2 Installed HCubature ────────────── v1.8.0 Installed L_BFGS_B_jll ─────────── v3.0.1+0 Installed PtrArrays ────────────── v1.3.0 Installed LogExpFunctions ──────── v0.3.29 Installed PackageExtensionCompat ─ v1.0.2 Installed SpecialFunctions ─────── v2.6.1 Installed Preferences ──────────── v1.5.1 Installed TestItems ────────────── v1.0.0 Installed JLLWrappers ──────────── v1.7.1 Installed LRUCache ─────────────── v1.6.2 Installed TensorOperations ─────── v5.4.0 Installed DocStringExtensions ──── v0.9.5 Installed VectorInterface ──────── v0.5.0 Installed Quiqbox ──────────────── v0.6.3 Installed Strided ──────────────── v2.3.2 Installing 2 artifacts Installed artifact L_BFGS_B 45.2 KiB Installed artifact OpenSpecFun 194.9 KiB Updating `~/.julia/environments/v1.14/Project.toml` [7cb8c394] + Quiqbox v0.6.3 Updating `~/.julia/environments/v1.14/Manifest.toml` [861a8166] + Combinatorics v1.1.0 [34da2185] + Compat v4.18.1 [864edb3b] + DataStructures v0.19.3 [ffbed154] + DocStringExtensions v0.9.5 [19dc6840] + HCubature v1.8.0 [92d709cd] + IrrationalConstants v0.2.6 [692b3bcd] + JLLWrappers v1.7.1 [5be7bae1] + LBFGSB v0.4.1 [8ac3fa9e] + LRUCache v1.6.2 [2ab3a3ac] + LogExpFunctions v0.3.29 [bac558e1] + OrderedCollections v1.8.1 [65ce6f38] + PackageExtensionCompat v1.0.2 [aea7be01] + PrecompileTools v1.3.3 [21216c6a] + Preferences v1.5.1 [43287f4e] + PtrArrays v1.3.0 [1fd47b50] + QuadGK v2.11.2 [7cb8c394] + Quiqbox v0.6.3 [bf97046b] + SPGBox v0.7.2 [276daf66] + SpecialFunctions v2.6.1 [90137ffa] + StaticArrays v1.9.16 [1e83bf80] + StaticArraysCore v1.4.4 [10745b16] + Statistics v1.11.1 [5e0ebb24] + Strided v2.3.2 [4db3bf67] + StridedViews v0.4.1 [6aa20fa7] + TensorOperations v5.4.0 [1c621080] + TestItems v1.0.0 [9d95972d] + TupleTools v1.6.0 [409d34a3] + VectorInterface v0.5.0 [81d17ec3] + L_BFGS_B_jll v3.0.1+0 [efe28fd5] + OpenSpecFun_jll v0.5.6+0 [0dad84c5] + ArgTools v1.1.2 [56f22d72] + Artifacts v1.11.0 [2a0f44e3] + Base64 v1.11.0 [ade2ca70] + Dates v1.11.0 [f43a241f] + Downloads v1.7.0 [7b1f6079] + FileWatching v1.11.0 [ac6e5ff7] + JuliaSyntaxHighlighting v1.13.0 [b27032c2] + LibCURL v1.0.0 [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 [ca575930] + NetworkOptions v1.3.0 [44cfe95a] + Pkg v1.14.0 [de0858da] + Printf v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v1.0.0 [f489334b] + StyledStrings v1.13.0 [fa267f1f] + TOML v1.0.3 [a4e569a6] + Tar v1.10.0 [cf7118a7] + UUIDs v1.11.0 [4ec0a83e] + Unicode v1.11.0 [e66e0078] + CompilerSupportLibraries_jll v1.3.0+1 [deac9b47] + LibCURL_jll v8.18.0+0 [e37daf67] + LibGit2_jll v1.9.2+0 [29816b5a] + LibSSH2_jll v1.11.3+1 [14a3606d] + MozillaCACerts_jll v2025.12.2 [4536629a] + OpenBLAS_jll v0.3.29+0 [05823500] + OpenLibm_jll v0.8.7+0 [458c3c95] + OpenSSL_jll v3.5.4+0 [efcefdf7] + PCRE2_jll v10.47.0+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 v1.68.0+1 [3f19e933] + p7zip_jll v17.7.0+0 Installation completed after 6.14s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling packages... 3505.4 ms ✓ TestEnv 1 dependency successfully precompiled in 4 seconds. 27 already precompiled. Precompiling package dependencies... Precompiling packages... 648.4 ms ✓ TestItems 784.8 ms ✓ ANSIColoredPrinters 848.5 ms ✓ Statistics 1523.9 ms ✓ IrrationalConstants 741.6 ms ✓ StaticArraysCore 757.2 ms ✓ LazilyInitializedFields 1083.4 ms ✓ OrderedCollections 863.4 ms ✓ DocStringExtensions 862.5 ms ✓ AbstractTrees 1534.7 ms ✓ Combinatorics 652.8 ms ✓ Suppressor 828.5 ms ✓ LRUCache 959.7 ms ✓ TranscodingStreams 813.7 ms ✓ TupleTools 657.5 ms ✓ PtrArrays 961.4 ms ✓ VectorInterface 854.5 ms ✓ PackageExtensionCompat 757.2 ms ✓ IOCapture 1135.6 ms ✓ StructUtils 916.3 ms ✓ Compat 970.1 ms ✓ Preferences 3983.6 ms ✓ RegistryInstances 2550.1 ms ✓ DataStructures 1030.8 ms ✓ LogExpFunctions 1374.7 ms ✓ MarkdownAST 617.8 ms ✓ LRUCache → SerializationExt 736.8 ms ✓ CodecZlib 795.8 ms ✓ StridedViews 719.8 ms ✓ Compat → CompatLinearAlgebraExt 871.7 ms ✓ JLLWrappers 703.4 ms ✓ PrecompileTools 1652.1 ms ✓ QuadGK 597.9 ms ✓ StridedViews → StridedViewsPtrArraysExt 901.4 ms ✓ Strided 685.5 ms ✓ SPGBox 4689.8 ms ✓ Aqua 1111.1 ms ✓ Libiconv_jll 1260.1 ms ✓ Git_LFS_jll 1298.8 ms ✓ OpenSSH_jll 1240.1 ms ✓ OpenSpecFun_jll 1073.1 ms ✓ L_BFGS_B_jll 1050.4 ms ✓ Expat_jll 9850.5 ms ✓ StaticArrays 11863.6 ms ✓ Parsers ┌ Info: TensorOperations can optionally be instructed to precompile several functions, which can be used to reduce the time to first execution (TTFX). │ This is disabled by default as this can take a while on some machines, and is only relevant for contraction-heavy workloads. │ │ To enable or disable precompilation, you can use the following script: │ │ ```julia │ using TensorOperations, Preferences │ set_preferences!(TensorOperations, "precompile_workload" => true; force=true) │ ``` │ └ This will create a `LocalPreferences.toml` file next to your current `Project.toml` file to store this setting in a persistent way. 2556.6 ms ✓ TensorOperations 3514.4 ms ✓ SpecialFunctions 835.3 ms ✓ LBFGSB 1116.3 ms ✓ Git_jll 1044.9 ms ✓ StaticArrays → StaticArraysStatisticsExt 3621.3 ms ✓ HCubature 5235.8 ms ✓ JSON 988.2 ms ✓ Git 78134.8 ms ✓ Quiqbox 36691.3 ms ✓ Documenter 54 dependencies successfully precompiled in 204 seconds. 33 already precompiled. 1 dependency had output during precompilation: ┌ TensorOperations │ ┌ Info: TensorOperations can optionally be instructed to precompile several functions, which can be used to reduce the time to first execution (TTFX). │ │ This is disabled by default as this can take a while on some machines, and is only relevant for contraction-heavy workloads. │ │ │ │ To enable or disable precompilation, you can use the following script: │ │ │ │ ```julia │ │ using TensorOperations, Preferences │ │ set_preferences!(TensorOperations, "precompile_workload" => true; force=true) │ │ ``` │ │ │ └ This will create a `LocalPreferences.toml` file next to your current `Project.toml` file to store this setting in a persistent way. └ Precompilation completed after 225.71s ################################################################################ # Testing # Testing Quiqbox Status `/tmp/jl_BJlt7q/Project.toml` [4c88cf16] Aqua v0.8.14 [861a8166] Combinatorics v1.1.0 [e30172f5] Documenter v1.16.1 [19dc6840] HCubature v1.8.0 [5be7bae1] LBFGSB v0.4.1 [8ac3fa9e] LRUCache v1.6.2 [aea7be01] PrecompileTools v1.3.3 [7cb8c394] Quiqbox v0.6.3 [bf97046b] SPGBox v0.7.2 [276daf66] SpecialFunctions v2.6.1 [10745b16] Statistics v1.11.1 [fd094767] Suppressor v0.2.8 [6aa20fa7] TensorOperations v5.4.0 [37e2e46d] LinearAlgebra v1.13.0 [de0858da] Printf v1.11.0 [9a3f8284] Random v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_BJlt7q/Manifest.toml` [a4c015fc] ANSIColoredPrinters v0.0.1 [1520ce14] AbstractTrees v0.4.5 [4c88cf16] Aqua v0.8.14 [944b1d66] CodecZlib v0.7.8 [861a8166] Combinatorics v1.1.0 [34da2185] Compat v4.18.1 [864edb3b] DataStructures v0.19.3 [ffbed154] DocStringExtensions v0.9.5 [e30172f5] Documenter v1.16.1 [d7ba0133] Git v1.5.0 [19dc6840] HCubature v1.8.0 [b5f81e59] IOCapture v1.0.0 [92d709cd] IrrationalConstants v0.2.6 [692b3bcd] JLLWrappers v1.7.1 [682c06a0] JSON v1.4.0 [5be7bae1] LBFGSB v0.4.1 [8ac3fa9e] LRUCache v1.6.2 [0e77f7df] LazilyInitializedFields v1.3.0 [2ab3a3ac] LogExpFunctions v0.3.29 [d0879d2d] MarkdownAST v0.1.2 [bac558e1] OrderedCollections v1.8.1 [65ce6f38] PackageExtensionCompat v1.0.2 [69de0a69] Parsers v2.8.3 [aea7be01] PrecompileTools v1.3.3 [21216c6a] Preferences v1.5.1 [43287f4e] PtrArrays v1.3.0 [1fd47b50] QuadGK v2.11.2 [7cb8c394] Quiqbox v0.6.3 [2792f1a3] RegistryInstances v0.1.0 [bf97046b] SPGBox v0.7.2 [276daf66] SpecialFunctions v2.6.1 [90137ffa] StaticArrays v1.9.16 [1e83bf80] StaticArraysCore v1.4.4 [10745b16] Statistics v1.11.1 [5e0ebb24] Strided v2.3.2 [4db3bf67] StridedViews v0.4.1 [ec057cc2] StructUtils v2.6.2 [fd094767] Suppressor v0.2.8 [6aa20fa7] TensorOperations v5.4.0 [1c621080] TestItems v1.0.0 [3bb67fe8] TranscodingStreams v0.11.3 [9d95972d] TupleTools v1.6.0 [409d34a3] VectorInterface v0.5.0 [2e619515] Expat_jll v2.7.3+0 [020c3dae] Git_LFS_jll v3.7.0+0 [f8c6e375] Git_jll v2.52.0+0 [81d17ec3] L_BFGS_B_jll v3.0.1+0 [94ce4f54] Libiconv_jll v1.18.0+0 [9bd350c2] OpenSSH_jll v10.2.1+0 [efe28fd5] OpenSpecFun_jll v0.5.6+0 [0dad84c5] ArgTools v1.1.2 [56f22d72] Artifacts v1.11.0 [2a0f44e3] Base64 v1.11.0 [ade2ca70] Dates v1.11.0 [f43a241f] Downloads v1.7.0 [7b1f6079] FileWatching v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [ac6e5ff7] JuliaSyntaxHighlighting v1.13.0 [b27032c2] LibCURL v1.0.0 [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 [ca575930] NetworkOptions v1.3.0 [44cfe95a] Pkg v1.14.0 [de0858da] Printf v1.11.0 [3fa0cd96] REPL v1.11.0 [9a3f8284] Random v1.11.0 [ea8e919c] SHA v1.0.0 [9e88b42a] Serialization v1.11.0 [6462fe0b] Sockets v1.11.0 [f489334b] StyledStrings v1.13.0 [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 v8.18.0+0 [e37daf67] LibGit2_jll v1.9.2+0 [29816b5a] LibSSH2_jll v1.11.3+1 [14a3606d] MozillaCACerts_jll v2025.12.2 [4536629a] OpenBLAS_jll v0.3.29+0 [05823500] OpenLibm_jll v0.8.7+0 [458c3c95] OpenSSL_jll v3.5.4+0 [efcefdf7] PCRE2_jll v10.47.0+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 v1.68.0+1 [3f19e933] p7zip_jll v17.7.0+0 Testing Running tests... Number of threads used for testing: 1 Testing Utility Components... ┌ Info: TensorOperations can optionally be instructed to precompile several functions, which can be used to reduce the time to first execution (TTFX). │ This is disabled by default as this can take a while on some machines, and is only relevant for contraction-heavy workloads. │ │ To enable or disable precompilation, you can use the following script: │ │ ```julia │ using TensorOperations, Preferences │ set_preferences!(TensorOperations, "precompile_workload" => true; force=true) │ ``` │ └ This will create a `LocalPreferences.toml` file next to your current `Project.toml` file to store this setting in a persistent way. 1 dependency had output during precompilation: ┌ TensorOperations │ ┌ Info: TensorOperations can optionally be instructed to precompile several functions, which can be used to reduce the time to first execution (TTFX). │ │ This is disabled by default as this can take a while on some machines, and is only relevant for contraction-heavy workloads. │ │ │ │ To enable or disable precompilation, you can use the following script: │ │ │ │ ```julia │ │ using TensorOperations, Preferences │ │ set_preferences!(TensorOperations, "precompile_workload" => true; force=true) │ │ ``` │ │ │ └ This will create a `LocalPreferences.toml` file next to your current `Project.toml` file to store this setting in a persistent way. └ Utility Components test finished in 147.677038062 seconds. Testing Core Framework... Query.jl: Test Failed at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/test/unit-tests/Query-test.jl:122 Expression: collect(ed1) == [false => 1.0, true => 2.0] Evaluated: Pair{Bool, Float64}[1 => 2.0, 0 => 1.0] == Pair{Bool, Float64}[0 => 1.0, 1 => 2.0] Stacktrace: [1] top-level scope @ ~/.julia/packages/Quiqbox/lEmMZ/test/unit-tests/Query-test.jl:8 [2] macro expansion @ /opt/julia/share/julia/stdlib/v1.14/Test/src/Test.jl:2156 [inlined] [3] macro expansion @ ~/.julia/packages/Quiqbox/lEmMZ/test/unit-tests/Query-test.jl:122 [inlined] [4] macro expansion @ /opt/julia/share/julia/stdlib/v1.14/Test/src/Test.jl:773 [inlined] Query.jl: Test Failed at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/test/unit-tests/Query-test.jl:123 Expression: all((ele == Pair(Bool(i - 1), i) for (ele, i) = zip(ed1, 1:length(ed1)))) Evaluated: all(Base.Generator{Base.Iterators.Zip{Tuple{EncodedDict{Bool, Float64, Int64, var"#edEncoder#edEncoder##0"}, UnitRange{Int64}}}, var"#83#84"}(var"#83#84"(), zip(EncodedDict{Bool, Float64, Int64, var"#edEncoder#edEncoder##0"}(1 => 2.0, 0 => 1.0), 1:2))) Stacktrace: [1] top-level scope @ ~/.julia/packages/Quiqbox/lEmMZ/test/unit-tests/Query-test.jl:8 [2] macro expansion @ /opt/julia/share/julia/stdlib/v1.14/Test/src/Test.jl:2156 [inlined] [3] macro expansion @ ~/.julia/packages/Quiqbox/lEmMZ/test/unit-tests/Query-test.jl:123 [inlined] [4] macro expansion @ /opt/julia/share/julia/stdlib/v1.14/Test/src/Test.jl:773 [inlined] Core Framework test finished in 15.885963758 seconds. Testing Function-Composition System... Function-Composition System test finished in 84.822297104 seconds. Testing Numerical-Computation System... Numerical-Computation System test finished in 4.860904205 seconds. Testing Basis-Construction System... Basis-Construction System test finished in 43.347569461 seconds. Testing Differentiation System... Differentiation System test finished in 2.272956948 seconds. Testing Integration System... Integration System test finished in 1569.599507002 seconds. Testing Ab Initio Computation System... ===== Large discrepancy detected at len=2.1: 1.3834132484014106e-7 Detailed info: System Information: •Number of Electrons: 2 •Number of Nuclei: 2 •Nuclear Coordinate: 1) H: [ 0.0000000000, 0.0000000000, 0.0000000000] 2) H: [ 2.1000000000, 0.0000000000, 0.0000000000] Hartree–Fock (HF) Initialization (Finished in 2.677924 milliseconds): •HF Type: Unrestricted open-shell (UHF) •Basis Set Size: 4 •Initial Guess Method: SAD •Initial HF energy E: -1.291954640 Ha •Initial RMS(FDS-SDF): 0.072676830 •Convergence Threshold of E: 1.0e-9 Ha •Convergence Threshold Ratios of (FDS-SDF, D) to E: (1000.0, 1000.0) •Oscillatory Convergence Threshold: 5.0e-6 •Maximum Number of Iterations Allowed: 200 Self-Consistent Field (SCF) Iteration: =================================================================== | Step | E (Ha) | ΔE (Ha) | RMS(FDS-SDF) | RMS(ΔD) |======|==============|==============|==============|============== |–––––<1>–[:DD, (dampStrength=0.75)] | 1 | -1.532615785 | -0.240661146 | 0.021073836 | 0.352886365 | 2 | -1.544511711 | -0.011895925 | 0.003993038 | 0.053833078 | 3 | -1.545189385 | -0.000677674 | 0.002095018 | 0.009893570 |–––––<2>–[:ADIIS, (resetThreshold=4.0e-13, DIISsize=15, solver=:LBFGS)] | 4 | -1.545309673 | -0.000120287 | 0.002040948 | 0.002056079 | 5 | -1.545339136 | -2.94633e-05 | 0.001982555 | 0.001633356 |–––––<3>–[:DIIS, (resetThreshold=4.0e-13, DIISsize=15, solver=:LBFGS)] | 6 | -1.545312552 | 2.65842e-05 | 0.002438354 | 0.001548272 | 7 | -1.545434382 | -0.000121830 | 0.001918204 | 0.002601718 | 8 | -1.545451628 | -1.72460e-05 | 0.003372691 | 0.006023055 | 9 | -1.545482415 | -3.07872e-05 | 0.001848219 | 0.002382426 | 10 | -1.545511728 | -2.93132e-05 | 0.002001356 | 0.000563479 | 11 | -1.545576064 | -6.43359e-05 | 0.001656817 | 0.001907500 | 12 | -1.545620231 | -4.41671e-05 | 0.002106067 | 0.004098055 | 13 | -1.545625688 | -5.45623e-06 | 0.001570863 | 0.001261261 | 14 | -1.545638242 | -1.25539e-05 | 0.001514126 | 0.000613596 | 15 | -1.545681855 | -4.36134e-05 | 0.001408823 | 0.001387387 | 16 | -1.545705466 | -2.36110e-05 | 0.002183118 | 0.003849806 | 17 | -1.545709734 | -4.26760e-06 | 0.001354432 | 0.001745626 | 18 | -1.545710070 | -3.35978e-07 | 0.001733017 | 0.001274127 | 19 | -1.545749858 | -3.97881e-05 | 0.001236626 | 0.001882537 | 20 | -1.545772836 | -2.29783e-05 | 0.001829370 | 0.003190956 | 21 | -1.545780461 | -7.62479e-06 | 0.001160411 | 0.001700951 | 22 | -1.545785333 | -4.87198e-06 | 0.001240528 | 0.001028321 | 23 | -1.545809516 | -2.41832e-05 | 0.001050380 | 0.001115468 | 24 | -1.545784371 | 2.51451e-05 | 0.003222268 | 0.005233440 | 25 | -1.545824036 | -3.96652e-05 | 0.001026723 | 0.004277366 | 26 | -1.545820359 | 3.67743e-06 | 0.002001675 | 0.002807511 | 27 | -1.545847042 | -2.66837e-05 | 0.000940189 | 0.002027446 | 28 | -1.545707951 | 0.000139091 | 0.003488877 | 0.004153997 | 29 | -1.545868350 | -0.000160399 | 0.001129194 | 0.003417206 | 30 | -1.545748348 | 0.000120002 | 0.002253465 | 0.001905417 | 31 | -1.545784017 | -3.56690e-05 | 0.002797666 | 0.007297742 | 32 | -1.545817976 | -3.39588e-05 | 0.001929051 | 0.001192926 | 33 | -1.545837056 | -1.90802e-05 | 0.001112001 | 0.001002018 | 34 | -1.545851357 | -1.43007e-05 | 0.000929149 | 0.000824012 | 35 | -1.545854853 | -3.49649e-06 | 0.000920425 | 0.000198295 | 36 | -1.545858614 | -3.76073e-06 | 0.000905422 | 0.000156234 | 37 | -1.545863657 | -5.04361e-06 | 0.000876083 | 6.33955e-05 | 38 | -1.545858958 | 4.69961e-06 | 0.000900914 | 0.000969157 | 39 | -1.545872033 | -1.30755e-05 | 0.000839571 | 0.000899484 | 40 | -1.545788379 | 8.36544e-05 | 0.002361849 | 0.003811111 | 41 | -1.545873055 | -8.46758e-05 | 0.000825158 | 0.004234440 | 42 | -1.545859197 | 1.38577e-05 | 0.001259003 | 0.000918116 | 43 | -1.545871534 | -1.23364e-05 | 0.000832242 | 0.000666014 | 44 | -1.545874232 | -2.69851e-06 | 0.000835375 | 0.000240631 | 45 | -1.545877055 | -2.82339e-06 | 0.000819848 | 6.51803e-05 | 46 | -1.545879773 | -2.71788e-06 | 0.000806896 | 9.22501e-05 | 47 | -1.545876132 | 3.64094e-06 | 0.000837908 | 0.000864815 | 48 | -1.545884914 | -8.78171e-06 | 0.000783752 | 0.000804433 | 49 | -1.545843244 | 4.16703e-05 | 0.001594499 | 0.002884088 | 50 | -1.545887588 | -4.43445e-05 | 0.000768978 | 0.003000760 | 51 | -1.545882778 | 4.81041e-06 | 0.001112969 | 0.000839192 | 52 | -1.545888322 | -5.54394e-06 | 0.000778466 | 0.001108657 | 53 | -1.545891689 | -3.36707e-06 | 0.000755950 | 0.000485127 | 54 | -1.545900785 | -9.09637e-06 | 0.000711748 | 0.000556976 | 55 | -1.545888511 | 1.22742e-05 | 0.002187407 | 0.003481377 | 56 | -1.545905085 | -1.65738e-05 | 0.000707642 | 0.002801101 | 57 | -1.545900802 | 4.28246e-06 | 0.001484509 | 0.001960950 | 58 | -1.545915525 | -1.47224e-05 | 0.000659257 | 0.001724486 | 59 | -1.545912646 | 2.87861e-06 | 0.000806352 | 0.000794547 | 60 | -1.545923824 | -1.11781e-05 | 0.000603178 | 0.001062111 | 61 | -1.545923143 | 6.81729e-07 | 0.001369992 | 0.002177781 | 62 | -1.545929685 | -6.54211e-06 | 0.000576361 | 0.001386400 | 63 | -1.545929392 | 2.92851e-07 | 0.000876357 | 0.000774415 | 64 | -1.545937418 | -8.02621e-06 | 0.000529295 | 0.000943551 | 65 | -1.545941931 | -4.51343e-06 | 0.000914751 | 0.001598174 | 66 | -1.545944331 | -2.39972e-06 | 0.000495316 | 0.001041796 | 67 | -1.545945800 | -1.46910e-06 | 0.000541649 | 0.000608806 | 68 | -1.545949592 | -3.79182e-06 | 0.000448706 | 0.000414416 | 69 | -1.545902611 | 4.69806e-05 | 0.001964265 | 0.002451510 | 70 | -1.545952819 | -5.02074e-05 | 0.000424728 | 0.002855353 | 71 | -1.545939745 | 1.30734e-05 | 0.001150249 | 0.001536350 | 72 | -1.545948796 | -9.05035e-06 | 0.000576926 | 0.000745928 | 73 | -1.545950373 | -1.57696e-06 | 0.000455461 | 0.000252032 | 74 | -1.545951478 | -1.10521e-06 | 0.000441244 | 9.06949e-05 | 75 | -1.545952416 | -9.37652e-07 | 0.000435320 | 0.000103595 | 76 | -1.545952940 | -5.23918e-07 | 0.000436550 | 0.000180281 | 77 | -1.545954221 | -1.28097e-06 | 0.000419337 | 9.91800e-05 | 78 | -1.545951272 | 2.94839e-06 | 0.000445009 | 0.000876906 | 79 | -1.545956614 | -5.34200e-06 | 0.000399870 | 0.000735281 | 80 | -1.545953371 | 3.24329e-06 | 0.000424961 | 0.000540445 | 81 | -1.545957236 | -3.86490e-06 | 0.000390478 | 0.000727927 | 82 | -1.545958255 | -1.01930e-06 | 0.000381033 | 0.000139936 | 83 | -1.545957006 | 1.24933e-06 | 0.000500902 | 0.000259205 | 84 | -1.545961452 | -4.44599e-06 | 0.000355526 | 0.000666954 | 85 | -1.545962763 | -1.31112e-06 | 0.000350170 | 0.000538690 | 86 | -1.545963281 | -5.18309e-07 | 0.000342981 | 5.34943e-05 | 87 | -1.545963449 | -1.67747e-07 | 0.000340312 | 2.02245e-05 | 88 | -1.545963648 | -1.99576e-07 | 0.000338925 | 1.71297e-05 | 89 | -1.545963892 | -2.43208e-07 | 0.000336671 | 4.67196e-06 | 90 | -1.545963156 | 7.35545e-07 | 0.000349438 | 0.000414483 | 91 | -1.545964430 | -1.27343e-06 | 0.000332229 | 0.000390268 | 92 | -1.545964524 | -9.39735e-08 | 0.000332614 | 0.000476594 | 93 | -1.545967578 | -3.05486e-06 | 0.000297446 | 0.000228419 | 94 | -1.545967003 | 5.75014e-07 | 0.000440517 | 0.000310713 | 95 | -1.545969520 | -2.51654e-06 | 0.000279263 | 0.000582865 | 96 | -1.545970810 | -1.28965e-06 | 0.000265629 | 0.000382112 | 97 | -1.545971276 | -4.66281e-07 | 0.000262107 | 2.49192e-05 | 98 | -1.545971431 | -1.55004e-07 | 0.000259817 | 1.11457e-05 | 99 | -1.545972853 | -1.42245e-06 | 0.000241272 | 0.000256148 | 100 | -1.545973482 | -6.28275e-07 | 0.000265400 | 0.000448016 | 101 | -1.545973363 | 1.18180e-07 | 0.000235297 | 3.96285e-05 | 102 | -1.545973307 | 5.67108e-08 | 0.000268974 | 5.84170e-05 | 103 | -1.545974687 | -1.37991e-06 | 0.000217669 | 0.000331350 | 104 | -1.545975235 | -5.48251e-07 | 0.000208610 | 0.000329137 | 105 | -1.545975347 | -1.11895e-07 | 0.000208401 | 1.96186e-05 | 106 | -1.545976287 | -9.40622e-07 | 0.000193495 | 0.000223651 | 107 | -1.545976704 | -4.16643e-07 | 0.000193620 | 0.000325008 | 108 | -1.545976654 | 4.96349e-08 | 0.000188007 | 1.35027e-05 | 109 | -1.545977527 | -8.72321e-07 | 0.000173064 | 0.000249254 | 110 | -1.545977796 | -2.69307e-07 | 0.000167796 | 0.000230087 | 111 | -1.545977796 | 1.63993e-10 | 0.000168170 | 1.83432e-05 | 112 | -1.545978439 | -6.42695e-07 | 0.000155869 | 0.000193217 | 113 | -1.545978692 | -2.53508e-07 | 0.000154302 | 0.000244388 | 114 | -1.545978672 | 2.04316e-08 | 0.000152103 | 1.27610e-05 | 115 | -1.545979236 | -5.64584e-07 | 0.000140570 | 0.000197561 | 116 | -1.545979422 | -1.85939e-07 | 0.000136130 | 0.000197220 | 117 | -1.545979419 | 3.24280e-09 | 0.000136589 | 1.33978e-05 | 118 | -1.545979860 | -4.41344e-07 | 0.000126922 | 0.000151810 | 119 | -1.545980015 | -1.54673e-07 | 0.000130773 | 0.000217007 | 120 | -1.545980007 | 7.88128e-09 | 0.000123272 | 8.83516e-06 | 121 | -1.545980005 | 2.18462e-09 | 0.000128282 | 1.02061e-05 | 122 | -1.545980373 | -3.67821e-07 | 0.000114338 | 0.000159903 | 123 | -1.545980511 | -1.38130e-07 | 0.000110239 | 0.000173550 | 124 | -1.545980519 | -8.51730e-09 | 0.000109982 | 4.30654e-06 | 125 | -1.545980798 | -2.78315e-07 | 0.000101834 | 0.000129006 | 126 | -1.545980906 | -1.08285e-07 | 9.90567e-05 | 0.000154717 | 127 | -1.545980900 | 5.72098e-09 | 0.000100287 | 8.07683e-06 | 128 | -1.545981135 | -2.35229e-07 | 9.14612e-05 | 0.000127273 | 129 | -1.545981221 | -8.58740e-08 | 8.87202e-05 | 0.000130086 | 130 | -1.545981222 | -9.74214e-10 | 8.92403e-05 | 1.67671e-05 | 131 | -1.545981409 | -1.87058e-07 | 8.28278e-05 | 0.000108982 | 132 | -1.545981483 | -7.35452e-08 | 8.25143e-05 | 0.000135618 | 133 | -1.545981481 | 2.12115e-09 | 8.12101e-05 | 1.78176e-06 | 134 | -1.545981638 | -1.57531e-07 | 7.38910e-05 | 9.98854e-05 | 135 | -1.545981696 | -5.79002e-08 | 7.11813e-05 | 0.000104772 | 136 | -1.545981763 | -6.69710e-08 | 6.86832e-05 | 3.70035e-05 | 137 | -1.545981479 | 2.83822e-07 | 0.000139656 | 0.000147804 | 138 | -1.545981828 | -3.48542e-07 | 6.60295e-05 | 0.000219986 | 139 | -1.545981786 | 4.20836e-08 | 8.85580e-05 | 0.000103953 | 140 | -1.545981837 | -5.10015e-08 | 6.59836e-05 | 3.94673e-05 | 141 | -1.545981850 | -1.29627e-08 | 6.61564e-05 | 9.12930e-06 | 142 | -1.545981864 | -1.38972e-08 | 6.53720e-05 | 3.72114e-06 | 143 | -1.545981878 | -1.44554e-08 | 6.46717e-05 | 6.03265e-06 | 144 | -1.545981869 | 8.80429e-09 | 6.63453e-05 | 5.56167e-05 | 145 | -1.545981909 | -3.99473e-08 | 6.32009e-05 | 4.72050e-05 | 146 | -1.545981868 | 4.10092e-08 | 6.46301e-05 | 0.000119880 | 147 | -1.545981974 | -1.05493e-07 | 6.02129e-05 | 8.17454e-05 | 148 | -1.545981947 | 2.71431e-08 | 6.18567e-05 | 2.89148e-05 | 149 | -1.545981963 | -1.63975e-08 | 5.94977e-05 | 8.14587e-05 | 150 | -1.545982024 | -6.14420e-08 | 5.71068e-05 | 4.07025e-05 | 151 | -1.545981861 | 1.63181e-07 | 9.83175e-05 | 0.000111745 | 152 | -1.545982054 | -1.92786e-07 | 5.51297e-05 | 0.000169713 | 153 | -1.545982039 | 1.48222e-08 | 6.33089e-05 | 6.02621e-05 | 154 | -1.545982064 | -2.44232e-08 | 5.48449e-05 | 2.10948e-05 | 155 | -1.545982070 | -6.71651e-09 | 5.48809e-05 | 5.30233e-06 | 156 | -1.545982078 | -7.32108e-09 | 5.44565e-05 | 2.82857e-06 | 157 | -1.545982086 | -8.56561e-09 | 5.38964e-05 | 1.94740e-06 | 158 | -1.545982069 | 1.68080e-08 | 5.59835e-05 | 6.25456e-05 | 159 | -1.545982105 | -3.53498e-08 | 5.28997e-05 | 5.67948e-05 | 160 | -1.545982088 | 1.67392e-08 | 5.38541e-05 | 8.78040e-05 | 161 | -1.545982164 | -7.56440e-08 | 4.96304e-05 | 3.34428e-05 | 162 | -1.545982141 | 2.23589e-08 | 5.10933e-05 | 4.05101e-06 | 163 | -1.545982117 | 2.43209e-08 | 6.28525e-05 | 8.82399e-05 | 164 | -1.545982189 | -7.19491e-08 | 4.76492e-05 | 7.55208e-05 | 165 | -1.545981364 | 8.25240e-07 | 0.000261405 | 0.000365316 | 166 | -1.545982214 | -8.50212e-07 | 4.57744e-05 | 0.000395552 | 167 | -1.545981974 | 2.39739e-07 | 0.000151825 | 0.000190218 | 168 | -1.545982129 | -1.54372e-07 | 8.02497e-05 | 9.26791e-05 | 169 | -1.545982158 | -2.96424e-08 | 5.13931e-05 | 4.65635e-05 | 170 | -1.545982173 | -1.50491e-08 | 4.94306e-05 | 1.33915e-05 | 171 | -1.545982186 | -1.25672e-08 | 4.87555e-05 | 1.27615e-05 | 172 | -1.545982194 | -8.59247e-09 | 4.86260e-05 | 1.65887e-05 | 173 | -1.545982209 | -1.48974e-08 | 4.68487e-05 | 6.20749e-06 | 174 | -1.545982183 | 2.59423e-08 | 4.79694e-05 | 8.83217e-05 | 175 | -1.545982242 | -5.90743e-08 | 4.44645e-05 | 6.78822e-05 | 176 | -1.545982209 | 3.39134e-08 | 4.67989e-05 | 4.98921e-05 | 177 | -1.545982248 | -3.96903e-08 | 4.34265e-05 | 7.74686e-05 | 178 | -1.545982265 | -1.72642e-08 | 4.23732e-05 | 5.57191e-06 | 179 | -1.545982249 | 1.68531e-08 | 4.88317e-05 | 2.68723e-05 | 180 | -1.545982300 | -5.16361e-08 | 3.97507e-05 | 6.78115e-05 | 181 | -1.545982314 | -1.37690e-08 | 4.06458e-05 | 5.94821e-05 | 182 | -1.545982317 | -3.13386e-09 | 3.83711e-05 | 4.53222e-06 | 183 | -1.545982318 | -1.26363e-09 | 3.84213e-05 | 1.02288e-06 | 184 | -1.545982320 | -1.16535e-09 | 3.83670e-05 | 2.53757e-07 | 185 | -1.545982322 | -2.70569e-09 | 3.82192e-05 | 2.08848e-06 | 186 | -1.545982324 | -1.66434e-09 | 3.81250e-05 | 6.83555e-07 | 187 | -1.545982327 | -2.94101e-09 | 3.79527e-05 | 1.90992e-06 | 188 | -1.545982331 | -4.52163e-09 | 3.76753e-05 | 3.71604e-06 | 189 | -1.545982338 | -6.54008e-09 | 3.72823e-05 | 6.13580e-06 | 190 | -1.545982345 | -6.60489e-09 | 3.71683e-05 | 1.84642e-05 | 191 | -1.545982357 | -1.22271e-08 | 3.59602e-05 | 6.29041e-07 | 192 | -1.545982359 | -1.80441e-09 | 3.60125e-05 | 3.58790e-05 | 193 | -1.545982378 | -1.91494e-08 | 3.40473e-05 | 1.93140e-05 | 194 | -1.545982346 | 3.12869e-08 | 3.74576e-05 | 5.51677e-05 | 195 | -1.545982387 | -4.00562e-08 | 3.28685e-05 | 7.20211e-05 | 196 | -1.545982389 | -2.96710e-09 | 3.50727e-05 | 3.12304e-05 | 197 | -1.545982390 | -6.69937e-10 | 3.28037e-05 | 2.88430e-06 | 198 | -1.545982391 | -4.04208e-10 | 3.26748e-05 | 7.11192e-07 | 199 | -1.545982416 | -2.52273e-08 | 2.98677e-05 | 4.12435e-05 | 200 | -1.545982425 | -9.05755e-09 | 2.89261e-05 | 4.52633e-05 The SCF iteration of UOHartreeFock has stopped but not converged at step 200 after 0.274363 second: |ΔE| → 9.05755e-09 Ha, RMS(FDS-SDF) → 2.89261e-05, RMS(ΔD) → 4.52633e-05. Hartree–Fock Energy ¦ Nuclear Repulsion ¦ Total Energy -1.5459824248 Ha 0.4761904762 Ha -1.0697919487 Ha ===== Ab Initio Computation System test finished in 200.41440141 seconds. Testing Code Quality... ┌ Warning: Unable to determine HTML(edit_link = ...) from remote HEAD branch, defaulting to "master". │ Calling `git remote` failed with an exception. Set JULIA_DEBUG=Documenter to see the error. │ Unless this is due to a configuration error, the relevant variable should be set explicitly. └ @ Documenter ~/.julia/packages/Documenter/xvqbW/src/utilities/utilities.jl:680 [ Info: SetupBuildDirectory: setting up build directory. [ Info: Doctest: running doctests. [ Info: Skipped ExpandTemplates step (doctest only). [ Info: Skipped CrossReferences step (doctest only). [ Info: Skipped CheckDocument step (doctest only). [ Info: Skipped Populate step (doctest only). [ Info: Skipped RenderDocument step (doctest only). Code Quality test finished in 206.516586681 seconds. Test Summary: | Pass Fail Total Time Quiqbox tests | 1292 2 1294 37m55.6s Utility Components | 362 362 2m27.7s Core Framework | 115 2 117 15.9s Types.jl | 54 54 0.0s Query.jl | 61 2 63 14.8s Function-Composition System | 227 227 1m24.8s Numerical-Computation System | 73 73 4.9s Basis-Construction System | 58 58 43.3s Differentiation System | 21 21 2.3s Integration System | 356 356 26m09.6s Ab Initio Computation System | 68 68 3m20.4s Code Quality | 12 12 3m26.5s RNG of the outermost testset: Xoshiro(0xd734ed5de8ca9c23, 0xa800d9d5433784b7, 0x2d27cc45fcd63990, 0xddccb9596bfbb2fa, 0xc19789ad96822eee) ERROR: LoadError: Some tests did not pass: 1292 passed, 2 failed, 0 errored, 0 broken. in expression starting at /home/pkgeval/.julia/packages/Quiqbox/lEmMZ/test/runtests.jl:4 Testing failed after 2354.9s ERROR: LoadError: Package Quiqbox errored during testing Stacktrace: [1] pkgerror(msg::String) @ Pkg.Types /opt/julia/share/julia/stdlib/v1.14/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/v1.14/Pkg/src/Operations.jl:3122 [3] test @ /opt/julia/share/julia/stdlib/v1.14/Pkg/src/Operations.jl:2987 [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/v1.14/Pkg/src/API.jl:572 [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/v1.14/Pkg/src/API.jl:548 [6] test(pkgs::Vector{PackageSpec}; io::IOContext{IO}, kwargs::@Kwargs{julia_args::Cmd}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.14/Pkg/src/API.jl:172 [7] kwcall(::@NamedTuple{julia_args::Cmd}, ::typeof(Pkg.API.test), pkgs::Vector{PackageSpec}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.14/Pkg/src/API.jl:161 [8] test(pkgs::Vector{String}; kwargs::@Kwargs{julia_args::Cmd}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.14/Pkg/src/API.jl:160 [9] test @ /opt/julia/share/julia/stdlib/v1.14/Pkg/src/API.jl:160 [inlined] [10] kwcall(::@NamedTuple{julia_args::Cmd}, ::typeof(Pkg.API.test), pkg::String) @ Pkg.API /opt/julia/share/julia/stdlib/v1.14/Pkg/src/API.jl:159 [11] top-level scope @ /PkgEval.jl/scripts/evaluate.jl:237 [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:585 in expression starting at /PkgEval.jl/scripts/evaluate.jl:228 PkgEval failed after 2617.13s: package has test failures