Package evaluation to test MoleculeFlow on Julia 1.14.0-DEV.2207 (8c4818189c*) started at 2026-05-18T02:32:56.557 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Activating project at `~/.julia/environments/v1.14` Set-up completed after 15.81s ################################################################################ # Installation # Installing MoleculeFlow... Resolving package versions... Updating `~/.julia/environments/v1.14/Project.toml` [0907176b] + MoleculeFlow v0.6.2 Updating `~/.julia/environments/v1.14/Manifest.toml` [621f4979] + AbstractFFTs v1.5.0 [1520ce14] + AbstractTrees v0.4.5 [79e6a3ab] + Adapt v4.6.0 [66dad0bd] + AliasTables v1.1.3 [ec485272] + ArnoldiMethod v0.4.0 [4fba245c] + ArrayInterface v7.25.0 [13072b0f] + AxisAlgorithms v1.1.0 [39de3d68] + AxisArrays v0.4.8 [62783981] + BitTwiddlingConvenienceFunctions v0.1.6 [fa961155] + CEnum v0.5.0 [2a0fbf3d] + CPUSummary v0.2.7 [aafaddc9] + CatIndices v0.2.2 [d360d2e6] + ChainRulesCore v1.26.1 [0b6fb165] + ChunkCodecCore v1.0.1 [4c0bbee4] + ChunkCodecLibZlib v1.0.0 [55437552] + ChunkCodecLibZstd v1.0.0 [fb6a15b2] + CloseOpenIntervals v0.1.13 [aaaa29a8] + Clustering v0.15.8 [6b39b394] + CodecZstd v0.8.7 [35d6a980] + ColorSchemes v3.31.0 [3da002f7] + ColorTypes v0.12.1 [c3611d14] + ColorVectorSpace v0.11.0 [5ae59095] + Colors v0.13.1 [f70d9fcc] + CommonWorldInvalidations v1.0.0 [34da2185] + Compat v4.18.1 [ed09eef8] + ComputationalResources v0.3.2 [992eb4ea] + CondaPkg v0.2.36 [187b0558] + ConstructionBase v1.6.0 [150eb455] + CoordinateTransformations v0.6.4 [adafc99b] + CpuId v0.3.1 [dc8bdbbb] + CustomUnitRanges v1.0.2 [9a962f9c] + DataAPI v1.16.0 [864edb3b] + DataStructures v0.19.4 [e2d170a0] + DataValueInterfaces v1.0.0 [b4f34e82] + Distances v0.10.12 [ffbed154] + DocStringExtensions v0.9.5 [4f61f5a4] + FFTViews v0.3.2 [7a1cc6ca] + FFTW v1.10.0 [5789e2e9] + FileIO v1.19.0 [53c48c17] + FixedPointNumbers v0.8.5 [a2bd30eb] + Graphics v1.1.3 [86223c79] + Graphs v1.14.0 [076d061b] + HashArrayMappedTries v0.2.0 [2c695a8d] + HistogramThresholding v0.3.1 [3e5b6fbb] + HostCPUFeatures v0.1.18 [615f187c] + IfElse v0.1.1 [2803e5a7] + ImageAxes v0.6.12 [c817782e] + ImageBase v0.1.7 [cbc4b850] + ImageBinarization v0.3.1 [f332f351] + ImageContrastAdjustment v0.3.13 [a09fc81d] + ImageCore v0.10.5 [89d5987c] + ImageCorners v0.1.3 [51556ac3] + ImageDistances v0.2.17 [6a3955dd] + ImageFiltering v0.7.12 [82e4d734] + ImageIO v0.6.9 [6218d12a] + ImageMagick v1.4.2 [bc367c6b] + ImageMetadata v0.9.10 [787d08f9] + ImageMorphology v0.4.7 [2996bd0c] + ImageQualityIndexes v0.3.7 [80713f31] + ImageSegmentation v1.10.0 [4e3cecfd] + ImageShow v0.3.8 [02fcd773] + ImageTransformations v0.10.2 [916415d5] + Images v0.26.2 [9b13fd28] + IndirectArrays v1.0.0 [d25df0c9] + Inflate v0.1.5 [1d092043] + IntegralArrays v0.1.6 [a98d9a8b] + Interpolations v0.16.2 [8197267c] + IntervalSets v0.7.14 [92d709cd] + IrrationalConstants v0.2.6 [c8e1da08] + IterTools v1.10.0 [82899510] + IteratorInterfaceExtensions v1.0.0 [033835bb] + JLD2 v0.6.4 [692b3bcd] + JLLWrappers v1.8.0 [682c06a0] + JSON v1.6.0 [b835a17e] + JpegTurbo v0.1.6 [10f19ff3] + LayoutPointers v0.1.17 [8cdb02fc] + LazyModules v0.3.1 [2ab3a3ac] + LogExpFunctions v0.3.29 [bdcacae8] + LoopVectorization v0.12.173 [1914dd2f] + MacroTools v0.5.16 [d125e4d3] + ManualMemory v0.1.8 [dbb5928d] + MappedArrays v0.4.3 ⌅ [626554b9] + MetaGraphs v0.8.1 [0b3b1443] + MicroMamba v0.1.15 [e1d29d7a] + Missings v1.2.0 [0907176b] + MoleculeFlow v0.6.2 [e94cdb99] + MosaicViews v0.3.4 [77ba4419] + NaNMath v1.1.3 [b8a86587] + NearestNeighbors v0.4.27 [f09324ee] + Netpbm v1.1.1 [6fe1bfb0] + OffsetArrays v1.17.0 [52e1d378] + OpenEXR v0.3.3 [bac558e1] + OrderedCollections v1.8.1 [f57f5aa1] + PNGFiles v0.4.4 [5432bcbf] + PaddedViews v0.5.12 [d96e819e] + Parameters v0.12.3 [69de0a69] + Parsers v2.8.4 [fa939f87] + Pidfile v1.3.0 [eebad327] + PkgVersion v0.3.3 [1d0040c9] + PolyesterWeave v0.2.2 [f27b6e38] + Polynomials v4.1.1 [aea7be01] + PrecompileTools v1.3.4 [21216c6a] + Preferences v1.5.2 [92933f4c] + ProgressMeter v1.11.0 [43287f4e] + PtrArrays v1.4.0 [6099a3de] + PythonCall v0.9.32 [4b34888f] + QOI v1.0.2 [94ee1d12] + Quaternions v0.7.7 [b3c3ace0] + RangeArrays v0.3.2 [c84ed2f1] + Ratios v0.4.5 [c1ae055f] + RealDot v0.1.0 [189a3867] + Reexport v1.2.2 [dee08c22] + RegionTrees v0.3.2 [ae029012] + Requires v1.3.1 [6038ab10] + Rotations v1.7.1 [fdea26ae] + SIMD v3.7.2 [94e857df] + SIMDTypes v0.1.0 [476501e8] + SLEEFPirates v0.6.43 [431bcebd] + SciMLPublic v1.0.1 [7e506255] + ScopedValues v1.6.2 [6c6a2e73] + Scratch v1.3.0 [efcf1570] + Setfield v1.1.2 [699a6c99] + SimpleTraits v0.9.5 [47aef6b3] + SimpleWeightedGraphs v1.5.1 [45858cf5] + Sixel v0.1.5 [a2af1166] + SortingAlgorithms v1.2.2 [cae243ae] + StackViews v0.1.2 [aedffcd0] + Static v1.4.0 [0d7ed370] + StaticArrayInterface v1.10.0 [90137ffa] + StaticArrays v1.9.18 [1e83bf80] + StaticArraysCore v1.4.4 [10745b16] + Statistics v1.11.1 [82ae8749] + StatsAPI v1.8.0 [2913bbd2] + StatsBase v0.34.10 [ec057cc2] + StructUtils v2.8.2 [3783bdb8] + TableTraits v1.0.1 [bd369af6] + Tables v1.12.1 [62fd8b95] + TensorCore v0.1.1 [8290d209] + ThreadingUtilities v0.5.5 [731e570b] + TiffImages v0.11.9 [06e1c1a7] + TiledIteration v0.5.0 [3bb67fe8] + TranscodingStreams v0.11.3 [3a884ed6] + UnPack v1.0.2 [e17b2a0c] + UnsafePointers v1.0.0 [3d5dd08c] + VectorizationBase v0.21.72 [e3aaa7dc] + WebP v0.1.3 [efce3f68] + WoodburyMatrices v1.1.0 [6e34b625] + Bzip2_jll v1.0.9+0 [f5851436] + FFTW_jll v3.3.12+0 [61579ee1] + Ghostscript_jll v9.55.1+0 [59f7168a] + Giflib_jll v5.2.3+0 [c73af94c] + ImageMagick_jll v7.1.2023+0 [905a6f67] + Imath_jll v3.2.2+0 [1d5cc7b8] + IntelOpenMP_jll v2025.2.0+0 [aacddb02] + JpegTurbo_jll v3.1.5+0 [88015f11] + LERC_jll v4.1.0+0 [7e76a0d4] + Libglvnd_jll v1.7.1+1 [89763e89] + Libtiff_jll v4.7.2+0 [d3a379c0] + LittleCMS_jll v2.19.0+0 [856f044c] + MKL_jll v2025.2.0+0 [18a262bb] + OpenEXR_jll v3.4.9+0 [643b3616] + OpenJpeg_jll v2.5.5+0 [ffd25f8a] + XZ_jll v5.8.3+0 [4f6342f7] + Xorg_libX11_jll v1.8.13+0 [0c0b7dd1] + Xorg_libXau_jll v1.0.13+0 [a3789734] + Xorg_libXdmcp_jll v1.1.6+0 [1082639a] + Xorg_libXext_jll v1.3.8+0 [c7cfdc94] + Xorg_libxcb_jll v1.17.1+0 [c5fb5394] + Xorg_xtrans_jll v1.6.0+0 [b53b4c65] + libpng_jll v1.6.58+0 [075b6546] + libsixel_jll v1.10.5+0 [c5f90fcd] + libwebp_jll v1.6.0+0 [337d8026] + libzip_jll v1.11.3+0 [f8abcde7] + micromamba_jll v2.3.1+0 [1317d2d5] + oneTBB_jll v2022.3.0+0 [4d7b5844] + pixi_jll v0.41.3+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 v1.13.0 [4af54fe1] + LazyArtifacts v1.11.0 [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 [a63ad114] + Mmap 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 v1.13.0 [9e88b42a] + Serialization v1.11.0 [1a1011a3] + SharedArrays v1.11.0 [6462fe0b] + Sockets v1.11.0 [2f01184e] + SparseArrays v1.13.0 [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 v1.5.1+0 [deac9b47] + LibCURL_jll v8.20.0+1 [e37daf67] + LibGit2_jll v1.9.3+0 [29816b5a] + LibSSH2_jll v1.11.101+0 [14a3606d] + MozillaCACerts_jll v2026.5.14 [4536629a] + OpenBLAS_jll v0.3.33+0 [05823500] + OpenLibm_jll v0.8.7+0 [458c3c95] + OpenSSL_jll v3.5.6+0 [efcefdf7] + PCRE2_jll v10.47.0+0 [bea87d4a] + SuiteSparse_jll v7.10.1+0 [83775a58] + Zlib_jll v1.3.2+0 [3161d3a3] + Zstd_jll v1.5.7+1 [8e850b90] + libblastrampoline_jll v5.15.0+0 [8e850ede] + nghttp2_jll v1.69.0+0 [3f19e933] + p7zip_jll v17.8.0+0 Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. To see why use `status --outdated -m` Installation completed after 6.46s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompiling project...  CondaPkg Found dependencies: /home/pkgeval/.julia/packages/CondaPkg/lKlVY/CondaPkg.toml  CondaPkg Found dependencies: /home/pkgeval/.julia/packages/MoleculeFlow/YBEW7/CondaPkg.toml  CondaPkg Found dependencies: /home/pkgeval/.julia/packages/PythonCall/1cbNR/CondaPkg.toml  CondaPkg Resolving changes  + openssl  + python  + rdkit (pip)  + uv  CondaPkg Initialising pixi  │ /home/pkgeval/.julia/artifacts/cefba4912c2b400756d043a2563ef77a0088866b/bin/pixi  │ init  │ --format pixi  └ /tmp/jl_zOWBfs/.CondaPkg ✔ Created /tmp/jl_zOWBfs/.CondaPkg/pixi.toml  CondaPkg Wrote /tmp/jl_zOWBfs/.CondaPkg/pixi.toml  │ [dependencies]  │ openssl = ">=3, <3.6"  │ uv = ">=0.4"  │  │ [dependencies.python]  │ version = ">=3.10,!=3.14.0,!=3.14.1,<4"  │ build = "*cp*"  │ channel = "conda-forge"  │  │ [pypi-dependencies]  │ rdkit = "==2025.03.6"  │  │ [project]  │ name = ".CondaPkg"  │ description = "automatically generated by CondaPkg.jl"  │ platforms = ["linux-64"]  │ channel-priority = "strict"  └ channels = ["conda-forge"]  CondaPkg Installing packages  │ /home/pkgeval/.julia/artifacts/cefba4912c2b400756d043a2563ef77a0088866b/bin/pixi  │ install  └ --manifest-path /tmp/jl_zOWBfs/.CondaPkg/pixi.toml ✔ The default environment has been installed. 106.3 s ✓ MoleculeFlow 1 dependency successfully precompiled in 122 seconds. 247 already precompiled. 1 dependency had output during precompilation: ┌ MoleculeFlow │ CondaPkg Found dependencies: /home/pkgeval/.julia/packages/CondaPkg/lKlVY/CondaPkg.toml │ CondaPkg Found dependencies: /home/pkgeval/.julia/packages/MoleculeFlow/YBEW7/CondaPkg.toml │ CondaPkg Found dependencies: /home/pkgeval/.julia/packages/PythonCall/1cbNR/CondaPkg.toml │ CondaPkg Resolving changes │ + openssl │ + python │ + rdkit (pip) │ + uv │ CondaPkg Initialising pixi │ │ /home/pkgeval/.julia/artifacts/cefba4912c2b400756d043a2563ef77a0088866b/bin/pixi │ │ init │ │ --format pixi │ └ /tmp/jl_zOWBfs/.CondaPkg │ ✔ Created /tmp/jl_zOWBfs/.CondaPkg/pixi.toml │ CondaPkg Wrote /tmp/jl_zOWBfs/.CondaPkg/pixi.toml │ │ [dependencies] │ │ openssl = ">=3, <3.6" │ │ uv = ">=0.4" │ │ │ │ [dependencies.python] │ │ version = ">=3.10,!=3.14.0,!=3.14.1,<4" │ │ build = "*cp*" │ │ channel = "conda-forge" │ │ │ │ [pypi-dependencies] │ │ rdkit = "==2025.03.6" │ │ │ │ [project] │ │ name = ".CondaPkg" │ │ description = "automatically generated by CondaPkg.jl" │ │ platforms = ["linux-64"] │ │ channel-priority = "strict" │ └ channels = ["conda-forge"] │ CondaPkg Installing packages │ │ /home/pkgeval/.julia/artifacts/cefba4912c2b400756d043a2563ef77a0088866b/bin/pixi │ │ install │ └ --manifest-path /tmp/jl_zOWBfs/.CondaPkg/pixi.toml │ ✔ The default environment has been installed. └ Precompilation completed after 94.0s ################################################################################ # Testing # Testing MoleculeFlow Status `/tmp/jl_qg2LMv/Project.toml` [4c88cf16] Aqua v0.8.14 [992eb4ea] CondaPkg v0.2.36 [86223c79] Graphs v1.14.0 [916415d5] Images v0.26.2 [0907176b] MoleculeFlow v0.6.2 [6099a3de] PythonCall v0.9.32 [ade2ca70] Dates v1.11.0 [37e2e46d] LinearAlgebra v1.13.0 [de0858da] Printf v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_qg2LMv/Manifest.toml` [621f4979] AbstractFFTs v1.5.0 [1520ce14] AbstractTrees v0.4.5 [79e6a3ab] Adapt v4.6.0 [66dad0bd] AliasTables v1.1.3 [4c88cf16] Aqua v0.8.14 [ec485272] ArnoldiMethod v0.4.0 [4fba245c] ArrayInterface v7.25.0 [13072b0f] AxisAlgorithms v1.1.0 [39de3d68] AxisArrays v0.4.8 [62783981] BitTwiddlingConvenienceFunctions v0.1.6 [fa961155] CEnum v0.5.0 [2a0fbf3d] CPUSummary v0.2.7 [aafaddc9] CatIndices v0.2.2 [d360d2e6] ChainRulesCore v1.26.1 [0b6fb165] ChunkCodecCore v1.0.1 [4c0bbee4] ChunkCodecLibZlib v1.0.0 [55437552] ChunkCodecLibZstd v1.0.0 [fb6a15b2] CloseOpenIntervals v0.1.13 [aaaa29a8] Clustering v0.15.8 [6b39b394] CodecZstd v0.8.7 [35d6a980] ColorSchemes v3.31.0 [3da002f7] ColorTypes v0.12.1 [c3611d14] ColorVectorSpace v0.11.0 [5ae59095] Colors v0.13.1 [f70d9fcc] CommonWorldInvalidations v1.0.0 [34da2185] Compat v4.18.1 [ed09eef8] ComputationalResources v0.3.2 [992eb4ea] CondaPkg v0.2.36 [187b0558] ConstructionBase v1.6.0 [150eb455] CoordinateTransformations v0.6.4 [adafc99b] CpuId v0.3.1 [dc8bdbbb] CustomUnitRanges v1.0.2 [9a962f9c] DataAPI v1.16.0 [864edb3b] DataStructures v0.19.4 [e2d170a0] DataValueInterfaces v1.0.0 [b4f34e82] Distances v0.10.12 [ffbed154] DocStringExtensions v0.9.5 [4f61f5a4] FFTViews v0.3.2 [7a1cc6ca] FFTW v1.10.0 [5789e2e9] FileIO v1.19.0 [53c48c17] FixedPointNumbers v0.8.5 [a2bd30eb] Graphics v1.1.3 [86223c79] Graphs v1.14.0 [076d061b] HashArrayMappedTries v0.2.0 [2c695a8d] HistogramThresholding v0.3.1 [3e5b6fbb] HostCPUFeatures v0.1.18 [615f187c] IfElse v0.1.1 [2803e5a7] ImageAxes v0.6.12 [c817782e] ImageBase v0.1.7 [cbc4b850] ImageBinarization v0.3.1 [f332f351] ImageContrastAdjustment v0.3.13 [a09fc81d] ImageCore v0.10.5 [89d5987c] ImageCorners v0.1.3 [51556ac3] ImageDistances v0.2.17 [6a3955dd] ImageFiltering v0.7.12 [82e4d734] ImageIO v0.6.9 [6218d12a] ImageMagick v1.4.2 [bc367c6b] ImageMetadata v0.9.10 [787d08f9] ImageMorphology v0.4.7 [2996bd0c] ImageQualityIndexes v0.3.7 [80713f31] ImageSegmentation v1.10.0 [4e3cecfd] ImageShow v0.3.8 [02fcd773] ImageTransformations v0.10.2 [916415d5] Images v0.26.2 [9b13fd28] IndirectArrays v1.0.0 [d25df0c9] Inflate v0.1.5 [1d092043] IntegralArrays v0.1.6 [a98d9a8b] Interpolations v0.16.2 [8197267c] IntervalSets v0.7.14 [92d709cd] IrrationalConstants v0.2.6 [c8e1da08] IterTools v1.10.0 [82899510] IteratorInterfaceExtensions v1.0.0 [033835bb] JLD2 v0.6.4 [692b3bcd] JLLWrappers v1.8.0 [682c06a0] JSON v1.6.0 [b835a17e] JpegTurbo v0.1.6 [10f19ff3] LayoutPointers v0.1.17 [8cdb02fc] LazyModules v0.3.1 [2ab3a3ac] LogExpFunctions v0.3.29 [bdcacae8] LoopVectorization v0.12.173 [1914dd2f] MacroTools v0.5.16 [d125e4d3] ManualMemory v0.1.8 [dbb5928d] MappedArrays v0.4.3 ⌅ [626554b9] MetaGraphs v0.8.1 [0b3b1443] MicroMamba v0.1.15 [e1d29d7a] Missings v1.2.0 [0907176b] MoleculeFlow v0.6.2 [e94cdb99] MosaicViews v0.3.4 [77ba4419] NaNMath v1.1.3 [b8a86587] NearestNeighbors v0.4.27 [f09324ee] Netpbm v1.1.1 [6fe1bfb0] OffsetArrays v1.17.0 [52e1d378] OpenEXR v0.3.3 [bac558e1] OrderedCollections v1.8.1 [f57f5aa1] PNGFiles v0.4.4 [5432bcbf] PaddedViews v0.5.12 [d96e819e] Parameters v0.12.3 [69de0a69] Parsers v2.8.4 [fa939f87] Pidfile v1.3.0 [eebad327] PkgVersion v0.3.3 [1d0040c9] PolyesterWeave v0.2.2 [f27b6e38] Polynomials v4.1.1 [aea7be01] PrecompileTools v1.3.4 [21216c6a] Preferences v1.5.2 [92933f4c] ProgressMeter v1.11.0 [43287f4e] PtrArrays v1.4.0 [6099a3de] PythonCall v0.9.32 [4b34888f] QOI v1.0.2 [94ee1d12] Quaternions v0.7.7 [b3c3ace0] RangeArrays v0.3.2 [c84ed2f1] Ratios v0.4.5 [c1ae055f] RealDot v0.1.0 [189a3867] Reexport v1.2.2 [dee08c22] RegionTrees v0.3.2 [ae029012] Requires v1.3.1 [6038ab10] Rotations v1.7.1 [fdea26ae] SIMD v3.7.2 [94e857df] SIMDTypes v0.1.0 [476501e8] SLEEFPirates v0.6.43 [431bcebd] SciMLPublic v1.0.1 [7e506255] ScopedValues v1.6.2 [6c6a2e73] Scratch v1.3.0 [efcf1570] Setfield v1.1.2 [699a6c99] SimpleTraits v0.9.5 [47aef6b3] SimpleWeightedGraphs v1.5.1 [45858cf5] Sixel v0.1.5 [a2af1166] SortingAlgorithms v1.2.2 [cae243ae] StackViews v0.1.2 [aedffcd0] Static v1.4.0 [0d7ed370] StaticArrayInterface v1.10.0 [90137ffa] StaticArrays v1.9.18 [1e83bf80] StaticArraysCore v1.4.4 [10745b16] Statistics v1.11.1 [82ae8749] StatsAPI v1.8.0 [2913bbd2] StatsBase v0.34.10 [ec057cc2] StructUtils v2.8.2 [3783bdb8] TableTraits v1.0.1 [bd369af6] Tables v1.12.1 [62fd8b95] TensorCore v0.1.1 [8290d209] ThreadingUtilities v0.5.5 [731e570b] TiffImages v0.11.9 [06e1c1a7] TiledIteration v0.5.0 [3bb67fe8] TranscodingStreams v0.11.3 [3a884ed6] UnPack v1.0.2 [e17b2a0c] UnsafePointers v1.0.0 [3d5dd08c] VectorizationBase v0.21.72 [e3aaa7dc] WebP v0.1.3 [efce3f68] WoodburyMatrices v1.1.0 [6e34b625] Bzip2_jll v1.0.9+0 [f5851436] FFTW_jll v3.3.12+0 [61579ee1] Ghostscript_jll v9.55.1+0 [59f7168a] Giflib_jll v5.2.3+0 [c73af94c] ImageMagick_jll v7.1.2023+0 [905a6f67] Imath_jll v3.2.2+0 [1d5cc7b8] IntelOpenMP_jll v2025.2.0+0 [aacddb02] JpegTurbo_jll v3.1.5+0 [88015f11] LERC_jll v4.1.0+0 [7e76a0d4] Libglvnd_jll v1.7.1+1 [89763e89] Libtiff_jll v4.7.2+0 [d3a379c0] LittleCMS_jll v2.19.0+0 [856f044c] MKL_jll v2025.2.0+0 [18a262bb] OpenEXR_jll v3.4.9+0 [643b3616] OpenJpeg_jll v2.5.5+0 [ffd25f8a] XZ_jll v5.8.3+0 [4f6342f7] Xorg_libX11_jll v1.8.13+0 [0c0b7dd1] Xorg_libXau_jll v1.0.13+0 [a3789734] Xorg_libXdmcp_jll v1.1.6+0 [1082639a] Xorg_libXext_jll v1.3.8+0 [c7cfdc94] Xorg_libxcb_jll v1.17.1+0 [c5fb5394] Xorg_xtrans_jll v1.6.0+0 [b53b4c65] libpng_jll v1.6.58+0 [075b6546] libsixel_jll v1.10.5+0 [c5f90fcd] libwebp_jll v1.6.0+0 [337d8026] libzip_jll v1.11.3+0 [f8abcde7] micromamba_jll v2.3.1+0 [1317d2d5] oneTBB_jll v2022.3.0+0 [4d7b5844] pixi_jll v0.41.3+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 v1.13.0 [4af54fe1] LazyArtifacts v1.11.0 [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 [a63ad114] Mmap 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 v1.13.0 [9e88b42a] Serialization v1.11.0 [1a1011a3] SharedArrays v1.11.0 [6462fe0b] Sockets v1.11.0 [2f01184e] SparseArrays v1.13.0 [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 v1.5.1+0 [deac9b47] LibCURL_jll v8.20.0+1 [e37daf67] LibGit2_jll v1.9.3+0 [29816b5a] LibSSH2_jll v1.11.101+0 [14a3606d] MozillaCACerts_jll v2026.5.14 [4536629a] OpenBLAS_jll v0.3.33+0 [05823500] OpenLibm_jll v0.8.7+0 [458c3c95] OpenSSL_jll v3.5.6+0 [efcefdf7] PCRE2_jll v10.47.0+0 [bea87d4a] SuiteSparse_jll v7.10.1+0 [83775a58] Zlib_jll v1.3.2+0 [3161d3a3] Zstd_jll v1.5.7+1 [8e850b90] libblastrampoline_jll v5.15.0+0 [8e850ede] nghttp2_jll v1.69.0+0 [3f19e933] p7zip_jll v17.8.0+0 Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. Testing Running tests... CondaPkg Found dependencies: /home/pkgeval/.julia/packages/CondaPkg/lKlVY/CondaPkg.toml CondaPkg Found dependencies: /home/pkgeval/.julia/packages/MoleculeFlow/YBEW7/CondaPkg.toml CondaPkg Found dependencies: /home/pkgeval/.julia/packages/PythonCall/1cbNR/CondaPkg.toml CondaPkg Resolving changes + openssl + python + rdkit (pip) + uv CondaPkg Initialising pixi │ /home/pkgeval/.julia/artifacts/cefba4912c2b400756d043a2563ef77a0088866b/bin/pixi │ init │ --format pixi └ /tmp/jl_qg2LMv/.CondaPkg ✔ Created /tmp/jl_qg2LMv/.CondaPkg/pixi.toml CondaPkg Wrote /tmp/jl_qg2LMv/.CondaPkg/pixi.toml │ [dependencies] │ openssl = ">=3, <3.6" │ uv = ">=0.4" │ │ [dependencies.python] │ version = ">=3.10,!=3.14.0,!=3.14.1,<4" │ build = "*cp*" │ channel = "conda-forge" │ │ [pypi-dependencies] │ rdkit = "==2025.03.6" │ │ [project] │ name = ".CondaPkg" │ description = "automatically generated by CondaPkg.jl" │ platforms = ["linux-64"] │ channel-priority = "strict" └ channels = ["conda-forge"] CondaPkg Installing packages │ /home/pkgeval/.julia/artifacts/cefba4912c2b400756d043a2563ef77a0088866b/bin/pixi │ install └ --manifest-path /tmp/jl_qg2LMv/.CondaPkg/pixi.toml ✔ The default environment has been installed. [02:37:39] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:39] SMILES Parse Error: check for mistakes around position 1: [02:37:39] invalid_smiles [02:37:39] ^ [02:37:39] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:45] SMILES Parse Error: syntax error while parsing: invalid [02:37:45] SMILES Parse Error: check for mistakes around position 1: [02:37:45] invalid [02:37:45] ^ [02:37:45] SMILES Parse Error: Failed parsing SMILES 'invalid' for input: 'invalid' [02:37:48] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:48] SMILES Parse Error: check for mistakes around position 1: [02:37:48] invalid_smiles [02:37:48] ^ [02:37:48] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:49] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:49] SMILES Parse Error: check for mistakes around position 1: [02:37:49] invalid_smiles [02:37:49] ^ [02:37:49] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:49] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:49] SMILES Parse Error: check for mistakes around position 1: [02:37:49] invalid_smiles [02:37:49] ^ [02:37:49] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:49] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:49] SMILES Parse Error: check for mistakes around position 1: [02:37:49] invalid_smiles [02:37:49] ^ [02:37:49] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:49] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:49] SMILES Parse Error: check for mistakes around position 1: [02:37:49] invalid_smiles [02:37:49] ^ [02:37:49] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:49] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:49] SMILES Parse Error: check for mistakes around position 1: [02:37:49] invalid_smiles [02:37:49] ^ [02:37:49] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:49] SMARTS Parse Error: syntax error while parsing: invalid_smarts [02:37:49] SMARTS Parse Error: check for mistakes around position 1: [02:37:49] invalid_smarts [02:37:49] ^ [02:37:49] SMARTS Parse Error: Failed parsing SMARTS 'invalid_smarts' for input: 'invalid_smarts' ┌ Warning: Error deleting substructures: PythonCall.PyException() └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/operations.jl:78 [02:37:51] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:51] SMILES Parse Error: check for mistakes around position 1: [02:37:51] invalid_smiles [02:37:51] ^ [02:37:51] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:51] SMARTS Parse Error: syntax error while parsing: invalid_smarts [02:37:51] SMARTS Parse Error: check for mistakes around position 1: [02:37:51] invalid_smarts [02:37:51] ^ [02:37:51] SMARTS Parse Error: Failed parsing SMARTS 'invalid_smarts' for input: 'invalid_smarts' ┌ Warning: Error replacing substructures: PythonCall.PyException() └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/operations.jl:495 [02:37:51] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:51] SMILES Parse Error: check for mistakes around position 1: [02:37:51] invalid_smiles [02:37:51] ^ [02:37:51] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:52] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:52] SMILES Parse Error: check for mistakes around position 1: [02:37:52] invalid_smiles [02:37:52] ^ [02:37:52] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:52] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:52] SMILES Parse Error: check for mistakes around position 1: [02:37:52] invalid_smiles [02:37:52] ^ [02:37:52] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:52] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:52] SMILES Parse Error: check for mistakes around position 1: [02:37:52] invalid_smiles [02:37:52] ^ [02:37:52] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:53] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:53] SMILES Parse Error: check for mistakes around position 1: [02:37:53] invalid_smiles [02:37:53] ^ [02:37:53] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:53] SMARTS Parse Error: syntax error while parsing: invalid_smarts [02:37:53] SMARTS Parse Error: check for mistakes around position 1: [02:37:53] invalid_smarts [02:37:53] ^ [02:37:53] SMARTS Parse Error: Failed parsing SMARTS 'invalid_smarts' for input: 'invalid_smarts' ┌ Warning: Error in SMARTS matching: PythonCall.PyException() └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/operations.jl:629 [02:37:53] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:53] SMILES Parse Error: check for mistakes around position 1: [02:37:53] invalid_smiles [02:37:53] ^ [02:37:53] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:53] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:53] SMILES Parse Error: check for mistakes around position 1: [02:37:53] invalid_smiles [02:37:53] ^ [02:37:53] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' ┌ Warning: Error converting fragment to SMARTS: PythonCall.PyException() └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/operations.jl:232 [02:37:54] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:54] SMILES Parse Error: check for mistakes around position 1: [02:37:54] invalid_smiles [02:37:54] ^ [02:37:54] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:54] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:54] SMILES Parse Error: check for mistakes around position 1: [02:37:54] invalid_smiles [02:37:54] ^ [02:37:54] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:54] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:54] SMILES Parse Error: check for mistakes around position 1: [02:37:54] invalid_smiles [02:37:54] ^ [02:37:54] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:55] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:55] SMILES Parse Error: check for mistakes around position 1: [02:37:55] invalid_smiles [02:37:55] ^ [02:37:55] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:55] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:55] SMILES Parse Error: check for mistakes around position 1: [02:37:55] invalid_smiles [02:37:55] ^ [02:37:55] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:55] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:55] SMILES Parse Error: check for mistakes around position 1: [02:37:55] invalid_smiles [02:37:55] ^ [02:37:55] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:55] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:55] SMILES Parse Error: check for mistakes around position 1: [02:37:55] invalid_smiles [02:37:55] ^ [02:37:55] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:55] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:55] SMILES Parse Error: check for mistakes around position 1: [02:37:55] invalid_smiles [02:37:55] ^ [02:37:55] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:55] WARNING: More than one matching pattern found - picking one [02:37:55] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:55] SMILES Parse Error: check for mistakes around position 1: [02:37:55] invalid_smiles [02:37:55] ^ [02:37:55] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:55] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:55] SMILES Parse Error: check for mistakes around position 1: [02:37:55] invalid_smiles [02:37:55] ^ [02:37:55] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:55] Invalid InChI prefix in generating InChI Key [02:37:56] Unable to recognize the number of atoms: cannot convert 'invalid xyz data' to unsigned int on line 0 [02:37:56] Cannot write molecules with no conformers to XYZ block [02:37:56] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:56] SMILES Parse Error: check for mistakes around position 1: [02:37:56] invalid_smiles [02:37:56] ^ [02:37:56] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:56] ethanol: Warning - no explicit hydrogens in mol2 file but needed for formal charge estimation. [02:37:56] water: Warning - no explicit hydrogens in mol2 file but needed for formal charge estimation. ┌ Warning: Error reading MOL2 file 'non_existent_file.mol2': PythonCall.PyException() └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/io/read.jl:520 ┌ Warning: Error reading PDB file 'non_existent_file.pdb': PythonCall.PyException() └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/io/read.jl:410 [02:37:59] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:59] SMILES Parse Error: check for mistakes around position 1: [02:37:59] invalid_smiles [02:37:59] ^ [02:37:59] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:59] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:59] SMILES Parse Error: check for mistakes around position 1: [02:37:59] invalid_smiles [02:37:59] ^ [02:37:59] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:37:59] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:37:59] SMILES Parse Error: check for mistakes around position 1: [02:37:59] invalid_smiles [02:37:59] ^ [02:37:59] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:00] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:00] SMILES Parse Error: check for mistakes around position 1: [02:38:00] invalid_smiles [02:38:00] ^ [02:38:00] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:00] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:00] SMILES Parse Error: check for mistakes around position 1: [02:38:00] invalid_smiles [02:38:00] ^ [02:38:00] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:02] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:02] SMILES Parse Error: check for mistakes around position 1: [02:38:02] invalid_smiles [02:38:02] ^ [02:38:02] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:03] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:03] SMILES Parse Error: check for mistakes around position 1: [02:38:03] invalid_smiles [02:38:03] ^ [02:38:03] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:03] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:03] SMILES Parse Error: check for mistakes around position 1: [02:38:03] invalid_smiles [02:38:03] ^ [02:38:03] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:03] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:03] SMILES Parse Error: check for mistakes around position 1: [02:38:03] invalid_smiles [02:38:03] ^ [02:38:03] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:03] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:03] SMILES Parse Error: check for mistakes around position 1: [02:38:03] invalid_smiles [02:38:03] ^ [02:38:03] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:03] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:03] SMILES Parse Error: check for mistakes around position 1: [02:38:03] invalid_smiles [02:38:03] ^ [02:38:03] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:03] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:03] SMILES Parse Error: check for mistakes around position 1: [02:38:03] invalid_smiles [02:38:03] ^ [02:38:03] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:03] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:03] SMILES Parse Error: check for mistakes around position 1: [02:38:03] invalid_smiles [02:38:03] ^ [02:38:03] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:04] **** Pre-condition Violation molecule has no conformers Violation occurred on line 208 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** [02:38:04] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:04] SMILES Parse Error: check for mistakes around position 1: [02:38:04] invalid_smiles [02:38:04] ^ [02:38:04] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:04] **** Pre-condition Violation molecule has no conformers Violation occurred on line 165 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** [02:38:04] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:04] SMILES Parse Error: check for mistakes around position 1: [02:38:04] invalid_smiles [02:38:04] ^ [02:38:04] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:04] **** Pre-condition Violation molecule has no conformers Violation occurred on line 136 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI1: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1804 [02:38:04] **** Pre-condition Violation molecule has no conformers Violation occurred on line 145 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI2: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1820 [02:38:04] **** Pre-condition Violation molecule has no conformers Violation occurred on line 154 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI3: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1836 [02:38:04] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:04] SMILES Parse Error: check for mistakes around position 1: [02:38:04] invalid_smiles [02:38:04] ^ [02:38:04] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:06] **** Pre-condition Violation molecule has no conformers Violation occurred on line 226 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating spherocity index: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1877 [02:38:06] **** Pre-condition Violation molecule has no conformers Violation occurred on line 1226 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/GETAWAY.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating GETAWAY descriptors: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1934 [02:38:07] **** Pre-condition Violation molecule has no conformers Violation occurred on line 382 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/WHIM.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating WHIM descriptors: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1991 [02:38:07] **** Pre-condition Violation molecule has no conformers Violation occurred on line 192 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/RDF.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating RDF descriptors: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:2041 [02:38:07] **** Pre-condition Violation molecule has no conformers Violation occurred on line 172 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/MORSE.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating MORSE descriptors: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:2091 [02:38:07] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:07] SMILES Parse Error: check for mistakes around position 1: [02:38:07] invalid_smiles [02:38:07] ^ [02:38:07] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:10] **** Pre-condition Violation molecule has no conformers Violation occurred on line 226 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating spherocity index: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1877 [02:38:10] **** Pre-condition Violation molecule has no conformers Violation occurred on line 226 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating spherocity index: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1877 [02:38:10] **** Pre-condition Violation molecule has no conformers Violation occurred on line 226 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating spherocity index: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1877 [02:38:11] **** Pre-condition Violation molecule has no conformers Violation occurred on line 1226 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/GETAWAY.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating GETAWAY descriptors: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1934 [02:38:11] **** Pre-condition Violation molecule has no conformers Violation occurred on line 1226 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/GETAWAY.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating GETAWAY descriptors: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1934 [02:38:11] **** Pre-condition Violation molecule has no conformers Violation occurred on line 1226 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/GETAWAY.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating GETAWAY descriptors: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1934 [02:38:11] **** Pre-condition Violation molecule has no conformers Violation occurred on line 382 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/WHIM.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating WHIM descriptors: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1991 [02:38:11] **** Pre-condition Violation molecule has no conformers Violation occurred on line 382 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/WHIM.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating WHIM descriptors: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1991 [02:38:11] **** Pre-condition Violation molecule has no conformers Violation occurred on line 382 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/WHIM.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating WHIM descriptors: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1991 [02:38:12] **** Pre-condition Violation molecule has no conformers Violation occurred on line 192 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/RDF.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating RDF descriptors: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:2041 [02:38:12] **** Pre-condition Violation molecule has no conformers Violation occurred on line 192 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/RDF.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating RDF descriptors: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:2041 [02:38:12] **** Pre-condition Violation molecule has no conformers Violation occurred on line 192 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/RDF.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating RDF descriptors: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:2041 [02:38:12] **** Pre-condition Violation molecule has no conformers Violation occurred on line 172 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/MORSE.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating MORSE descriptors: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:2091 [02:38:12] **** Pre-condition Violation molecule has no conformers Violation occurred on line 172 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/MORSE.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating MORSE descriptors: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:2091 [02:38:12] **** Pre-condition Violation molecule has no conformers Violation occurred on line 172 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/MORSE.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating MORSE descriptors: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:2091 [02:38:13] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:13] SMILES Parse Error: check for mistakes around position 1: [02:38:13] invalid_smiles [02:38:13] ^ [02:38:13] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:17] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:17] SMILES Parse Error: check for mistakes around position 1: [02:38:17] invalid_smiles [02:38:17] ^ [02:38:17] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:18] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:18] SMILES Parse Error: check for mistakes around position 1: [02:38:18] invalid_smiles [02:38:18] ^ [02:38:18] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:19] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:19] SMILES Parse Error: check for mistakes around position 1: [02:38:19] invalid_smiles [02:38:19] ^ [02:38:19] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:20] **** Pre-condition Violation molecule has no conformers Violation occurred on line 136 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI1: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1804 [02:38:20] **** Pre-condition Violation molecule has no conformers Violation occurred on line 136 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI1: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1804 [02:38:20] **** Pre-condition Violation molecule has no conformers Violation occurred on line 136 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI1: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1804 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 136 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI1: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1804 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 145 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI2: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1820 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 154 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI3: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1836 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 136 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI1: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1804 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 145 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI2: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1820 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 154 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI3: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1836 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 136 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI1: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1804 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 145 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI2: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1820 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 154 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI3: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1836 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 136 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI1: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1804 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 145 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI2: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1820 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 154 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI3: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1836 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 136 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI1: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1804 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 145 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI2: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1820 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 154 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI3: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1836 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 136 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI1: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1804 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 145 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI2: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1820 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 154 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI3: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1836 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 136 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI1: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1804 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 145 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI2: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1820 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 154 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI3: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1836 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 136 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI1: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1804 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 145 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI2: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1820 [02:38:21] **** Pre-condition Violation molecule has no conformers Violation occurred on line 154 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI3: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1836 [02:38:21] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:21] SMILES Parse Error: check for mistakes around position 1: [02:38:21] invalid_smiles [02:38:21] ^ [02:38:21] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:22] **** Pre-condition Violation molecule has no conformers Violation occurred on line 136 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI1: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1804 [02:38:22] **** Pre-condition Violation molecule has no conformers Violation occurred on line 136 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI1: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1804 [02:38:22] **** Pre-condition Violation molecule has no conformers Violation occurred on line 136 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI1: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1804 [02:38:22] **** Pre-condition Violation molecule has no conformers Violation occurred on line 136 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI1: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1804 [02:38:22] **** Pre-condition Violation molecule has no conformers Violation occurred on line 136 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI1: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1804 [02:38:22] **** Pre-condition Violation molecule has no conformers Violation occurred on line 136 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI1: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1804 [02:38:22] **** Pre-condition Violation molecule has no conformers Violation occurred on line 136 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI1: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1804 [02:38:22] **** Pre-condition Violation molecule has no conformers Violation occurred on line 136 in file /project/build/temp.linux-x86_64-cpython-314/rdkit/Code/GraphMol/Descriptors/PMI.cpp Failed Expression: mol.getNumConformers() >= 1 ---------- Stacktrace: ---------- **** ┌ Warning: Error calculating PMI1: PythonCall.PyException(= 1\n\tRDKIT: 2025.03.6\n\tBOOST: 1_85\n')>) └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/descriptors.jl:1804 [02:38:23] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:23] SMILES Parse Error: check for mistakes around position 1: [02:38:23] invalid_smiles [02:38:23] ^ [02:38:23] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:24] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:24] SMILES Parse Error: check for mistakes around position 1: [02:38:24] invalid_smiles [02:38:24] ^ [02:38:24] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:24] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:24] SMILES Parse Error: check for mistakes around position 1: [02:38:24] invalid_smiles [02:38:24] ^ [02:38:24] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:25] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:25] SMILES Parse Error: check for mistakes around position 1: [02:38:25] invalid_smiles [02:38:25] ^ [02:38:25] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:25] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:25] SMILES Parse Error: check for mistakes around position 1: [02:38:25] invalid_smiles [02:38:25] ^ [02:38:25] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:26] SMILES Parse Error: syntax error while parsing: invalid [02:38:26] SMILES Parse Error: check for mistakes around position 1: [02:38:26] invalid [02:38:26] ^ [02:38:26] SMILES Parse Error: Failed parsing SMILES 'invalid' for input: 'invalid' [02:38:26] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:26] SMILES Parse Error: check for mistakes around position 1: [02:38:26] invalid_smiles [02:38:26] ^ [02:38:26] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:30] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:30] SMILES Parse Error: check for mistakes around position 1: [02:38:30] invalid_smiles [02:38:30] ^ [02:38:30] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:30] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:30] SMILES Parse Error: check for mistakes around position 1: [02:38:30] invalid_smiles [02:38:30] ^ [02:38:30] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:30] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:30] SMILES Parse Error: check for mistakes around position 1: [02:38:30] invalid_smiles [02:38:30] ^ [02:38:30] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:42] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:42] SMILES Parse Error: check for mistakes around position 1: [02:38:42] invalid_smiles [02:38:42] ^ [02:38:42] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' Drawing Functions: Error During Test at /home/pkgeval/.julia/packages/MoleculeFlow/YBEW7/test/test_drawing.jl:4 Got exception outside of a @test Python: ImportError: libXrender.so.1: cannot open shared object file: No such file or directory Python stacktrace: [1] @ /tmp/jl_qg2LMv/.CondaPkg/.pixi/envs/default/lib/python3.14/site-packages/rdkit/Chem/Draw/__init__.py:21 Stacktrace: [1] pythrow() @ PythonCall.Core ~/.julia/packages/PythonCall/1cbNR/src/Core/err.jl:77 [2] PyImport_Import(x1::PythonCall.Py) @ PythonCall.C ~/.julia/packages/PythonCall/1cbNR/src/Core/err.jl:10 [inlined] [3] pyimport(m::String) @ PythonCall.Core ~/.julia/packages/PythonCall/1cbNR/src/Core/builtins.jl:1458 [4] _mol_to_image(mol::PythonCall.Py; kwargs::@Kwargs{size::Tuple{Int64, Int64}, kekulize::Bool, wedgeBonds::Bool, highlightAtoms::Nothing, highlightBonds::Nothing, highlightAtomColors::Nothing, highlightBondColors::Nothing}) @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/rdkit.jl:766 [5] string(::String, ::Union{Char, String, Symbol}) @ Base ~/.julia/packages/MoleculeFlow/YBEW7/src/rdkit.jl:765 [inlined] [6] mol_to_image(mol::Molecule; size::Tuple{Int64, Int64}, kekulize::Bool, wedge_bonds::Bool, highlight_atoms::Nothing, highlight_bonds::Nothing, highlight_atom_colors::Nothing, highlight_bond_colors::Nothing, use_svg::Bool) @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/draw/draw.jl:95 [7] mol_to_image(mol::Molecule) @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/draw/draw.jl:36 [8] top-level scope @ ~/.julia/packages/MoleculeFlow/YBEW7/test/test_drawing.jl:5 [9] macro expansion @ /opt/julia/share/julia/stdlib/v1.14/Test/src/Test.jl:2246 [inlined] [10] macro expansion @ ~/.julia/packages/MoleculeFlow/YBEW7/test/test_drawing.jl:7 [inlined] [11] include(mapexpr::Function, mod::Module, _path::String) @ Base ./Base.jl:327 [12] top-level scope @ ~/.julia/packages/MoleculeFlow/YBEW7/test/runtests.jl:6 [13] macro expansion @ /opt/julia/share/julia/stdlib/v1.14/Test/src/Test.jl:2246 [inlined] [14] macro expansion @ ~/.julia/packages/MoleculeFlow/YBEW7/test/runtests.jl:19 [inlined] [15] include(mapexpr::Function, mod::Module, _path::String) @ Base ./Base.jl:327 [16] top-level scope @ none:6 [17] eval(m::Module, e::Any) @ Core ./boot.jl:517 [18] exec_options(opts::Base.JLOptions) @ Base ./client.jl:321 [19] _start() @ Base ./client.jl:596 [02:38:49] SMILES Parse Error: syntax error while parsing: invalid [02:38:49] SMILES Parse Error: check for mistakes around position 1: [02:38:49] invalid [02:38:49] ^ [02:38:49] SMILES Parse Error: Failed parsing SMILES 'invalid' for input: 'invalid' [02:38:49] SMILES Parse Error: syntax error while parsing: invalid [02:38:49] SMILES Parse Error: check for mistakes around position 1: [02:38:49] invalid [02:38:49] ^ [02:38:49] SMILES Parse Error: Failed parsing SMILES 'invalid' for input: 'invalid' [02:38:49] SMILES Parse Error: syntax error while parsing: invalid [02:38:49] SMILES Parse Error: check for mistakes around position 1: [02:38:49] invalid [02:38:49] ^ [02:38:49] SMILES Parse Error: Failed parsing SMILES 'invalid' for input: 'invalid' [02:38:49] SMILES Parse Error: syntax error while parsing: invalid [02:38:49] SMILES Parse Error: check for mistakes around position 1: [02:38:49] invalid [02:38:49] ^ [02:38:49] SMILES Parse Error: Failed parsing SMILES 'invalid' for input: 'invalid' [02:38:50] SMILES Parse Error: syntax error while parsing: invalid [02:38:50] SMILES Parse Error: check for mistakes around position 1: [02:38:50] invalid [02:38:50] ^ [02:38:50] SMILES Parse Error: Failed parsing SMILES 'invalid' for input: 'invalid' [02:38:50] SMILES Parse Error: syntax error while parsing: invalid [02:38:50] SMILES Parse Error: check for mistakes around position 1: [02:38:50] invalid [02:38:50] ^ [02:38:50] SMILES Parse Error: Failed parsing SMILES 'invalid' for input: 'invalid' [02:38:53] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:53] SMILES Parse Error: check for mistakes around position 1: [02:38:53] invalid_smiles [02:38:53] ^ [02:38:53] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' [02:38:53] SMILES Parse Error: syntax error while parsing: invalid_smiles [02:38:53] SMILES Parse Error: check for mistakes around position 1: [02:38:53] invalid_smiles [02:38:53] ^ [02:38:53] SMILES Parse Error: Failed parsing SMILES 'invalid_smiles' for input: 'invalid_smiles' ┌ Warning: Error in align_mol: PythonCall.PyException() └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/alignment.jl:107 [02:39:01] Molecule does not have explicit Hs. Consider calling AddHs() [02:39:01] Molecule does not have explicit Hs. Consider calling AddHs() [02:39:01] Molecule does not have explicit Hs. Consider calling AddHs() [02:39:01] Molecule does not have explicit Hs. Consider calling AddHs() [02:39:01] Molecule does not have explicit Hs. Consider calling AddHs() [02:39:01] Molecule does not have explicit Hs. Consider calling AddHs() [02:39:02] SMILES Parse Error: syntax error while parsing: INVALID_SMILES [02:39:02] SMILES Parse Error: check for mistakes around position 3: [02:39:02] INVALID_SMILES [02:39:02] ~~^ [02:39:02] SMILES Parse Error: Failed parsing SMILES 'INVALID_SMILES' for input: 'INVALID_SMILES' ┌ Warning: Error in align_mol: PythonCall.PyException() └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/alignment.jl:107 ┌ Warning: Error in calc_rms: PythonCall.PyException() └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/alignment.jl:204 ┌ Warning: Error in get_alignment_transform: PythonCall.PyException() └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/alignment.jl:385 ┌ Warning: Error in align_mol: PythonCall.PyException() └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/alignment.jl:107 ┌ Warning: Error in align_mol: PythonCall.PyException() └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/alignment.jl:107 ┌ Warning: Error in align_mol: PythonCall.PyException() └ @ MoleculeFlow ~/.julia/packages/MoleculeFlow/YBEW7/src/molecule/alignment.jl:107 [02:39:03] SMILES Parse Error: syntax error while parsing: invalid [02:39:03] SMILES Parse Error: check for mistakes around position 1: [02:39:03] invalid [02:39:03] ^ [02:39:03] SMILES Parse Error: Failed parsing SMILES 'invalid' for input: 'invalid' [02:39:03] Found a SCD/SED line with missing/empty SDT specification at line 39 [02:39:03] Found a SCD/SED line with missing/empty SDT specification at line 54 [02:39:04] mapped atoms in the reactants were not mapped in the products. unmapped numbers are: 2 [02:39:04] mapped atoms in the reactants were not mapped in the products. unmapped numbers are: 2 [02:39:08] mapped atoms in the reactants were not mapped in the products. unmapped numbers are: 2 [02:39:08] mapped atoms in the reactants were not mapped in the products. unmapped numbers are: 2 [02:39:08] mapped atoms in the reactants were not mapped in the products. unmapped numbers are: 2 [02:39:09] mapped atoms in the reactants were not mapped in the products. unmapped numbers are: 4 Test Summary: | Pass Error Total Time MoleculeFlow.jl Tests | 2126 1 2127 5m14.1s Basic Molecule Operations | 12 12 8.4s Vectorized Operations | 10 10 3.1s Hydrogen Manipulation | 10 10 0.3s Extended File I/O | 12 12 0.5s Molecular Editing and Manipulation | 14 14 2.4s Stereochemistry Operations | 5 5 0.7s Ring Analysis | 6 6 0.5s Pattern Matching | 11 11 0.7s Advanced Ring Analysis | 7 7 0.8s Molecular Editing Operations | 25 25 0.8s assign_bond_orders_from_template | 5 5 0.1s Error Handling and Edge Cases | 4 4 0.0s XYZ Format Support | 12 12 0.8s MOL2 Format Support | 17 17 0.1s Format Integration Tests | 10 10 0.3s Molecular Descriptors | 10 10 0.9s Additional Molecular Descriptors | 65 65 3.3s Advanced Drug-like and ADMET Descriptors | 30 30 0.9s Advanced Ring and Structure Counts | 19 19 0.1s 3D Descriptors | 41 41 3.3s Vectorized Operations for New Descriptors | 20 20 5.4s Error Handling and Edge Cases | 7 7 0.0s VSA Descriptors | 184 184 4.4s BCUT Descriptors | 28 28 1.1s Additional Structure Count Descriptors | 29 29 0.5s Additional E-State Descriptors | 5 5 0.1s Vectorized Operations for New Descriptors | 12 12 1.4s New Wrappers Integration Tests | 872 872 1.3s Backward Compatibility | 13 13 0.9s Molecular Fragmentation | 47 47 3.2s Fingerprints | 12 12 0.0s Similarity Calculations | 17 17 3.4s Atom Operations | 13 13 0.2s Bond Operations | 9 9 0.4s Substructure Search | 9 9 0.7s Basic Functional Groups | 13 13 0.0s Sulfur-Containing Groups | 7 7 0.0s Phosphorus-Containing Groups | 4 4 0.0s Halogen-Containing Groups | 5 5 0.0s Advanced Nitrogen Groups | 6 6 0.0s Advanced Oxygen Groups | 3 3 0.0s Carbon-Carbon Multiple Bonds | 3 3 0.0s 5-Membered Aromatic Heterocycles | 7 7 0.0s 6-Membered Aromatic Heterocycles | 4 4 0.0s Fused Aromatic Systems | 5 5 0.0s Saturated Heterocycles | 4 4 0.0s Reactive Groups | 4 4 0.0s Protecting Groups | 4 4 0.0s Drug-like Molecules | 9 9 0.0s FUNCTIONAL_GROUPS Dictionary | 41 41 0.1s Ring Analysis | 5 5 0.2s Graph Operations | 19 19 9.6s Graph Operations - Complex Molecules | 16 16 0.0s Graph Operations - Edge Cases | 9 9 0.0s Graph Operations - Disconnected Molecules | 4 4 0.0s Drawing Functions | 1 1 6.8s Molecular Standardization | 56 56 1.1s Conformer Generation | 44 44 0.7s Molecular Alignment Functions | 182 182 8.2s Error Handling | 7 7 0.0s Basic Reaction Creation | 5 5 0.3s Reaction File I/O | 3 3 0.1s Reaction Validation | 4 4 0.0s Run Reaction | 5 5 0.8s Reaction Templates | 4 4 0.1s Substructure Matching | 3 3 0.2s Reaction Fingerprinting | 5 5 1.7s Reaction Similarity | 5 5 1.5s Atom Mapping | 3 3 0.2s Reaction Preprocessing | 3 3 0.1s Reaction Analysis | 9 9 0.1s Reaction Library Enumeration | 1 1 0.4s Reaction Database Search | 2 2 1.1s Aqua.jl Quality Checks | 11 11 3m39.3s RNG of the outermost testset: Random.Xoshiro(0xaf952f36f76539c7, 0xec5a4575637ac2e0, 0x8d3da82250d6765d, 0x7f83afaf69da2aa9, 0xb372160e9afcfcd7) ERROR: LoadError: Some tests did not pass: 2126 passed, 0 failed, 1 errored, 0 broken. in expression starting at /home/pkgeval/.julia/packages/MoleculeFlow/YBEW7/test/runtests.jl:5 Testing failed after 389.04s ERROR: LoadError: Package MoleculeFlow 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:3247 [3] Cmd(cmd::Cmd) @ Base /opt/julia/share/julia/stdlib/v1.14/Pkg/src/Operations.jl:3110 [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:587 [5] 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 [6] test(pkgs::Vector{String}; kwargs::@Kwargs{julia_args::Cmd}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.14/Pkg/src/API.jl:160 [7] test @ /opt/julia/share/julia/stdlib/v1.14/Pkg/src/API.jl:160 [inlined] [8] test(pkg::String; kwargs::@Kwargs{julia_args::Cmd}) @ Pkg.API /opt/julia/share/julia/stdlib/v1.14/Pkg/src/API.jl:159 [inlined] [9] top-level scope @ /PkgEval.jl/scripts/evaluate.jl:223 [10] include(mod::Module, _path::String) @ Base ./Base.jl:326 [11] exec_options(opts::Base.JLOptions) @ Base ./client.jl:355 [12] _start() @ Base ./client.jl:596 in expression starting at /PkgEval.jl/scripts/evaluate.jl:214 PkgEval failed after 619.02s: package requires a missing binary dependency