Package evaluation to test PyBoltz on Julia 1.14.0-DEV.30 (073666df8b*) started at 2025-11-04T16:02:54.450 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 7.61s ################################################################################ # Installation # Installing PyBoltz... Resolving package versions... Updating `~/.julia/environments/v1.14/Project.toml` [0bca4874] + PyBoltz v0.2.2 Updating `~/.julia/environments/v1.14/Manifest.toml` [34da2185] + Compat v4.18.1 [992eb4ea] + CondaPkg v0.2.33 [9a962f9c] + DataAPI v1.16.0 [e2d170a0] + DataValueInterfaces v1.0.0 [82899510] + IteratorInterfaceExtensions v1.0.0 [692b3bcd] + JLLWrappers v1.7.1 [0f8b85d8] + JSON3 v1.14.3 [1914dd2f] + MacroTools v0.5.16 [0b3b1443] + MicroMamba v0.1.14 [bac558e1] + OrderedCollections v1.8.1 [69de0a69] + Parsers v2.8.3 [fa939f87] + Pidfile v1.3.0 [aea7be01] + PrecompileTools v1.3.3 [21216c6a] + Preferences v1.5.0 [0bca4874] + PyBoltz v0.2.2 [6099a3de] + PythonCall v0.9.28 [6c6a2e73] + Scratch v1.3.0 [69024149] + StringEncodings v0.3.7 [856f2bd8] + StructTypes v1.11.0 [3783bdb8] + TableTraits v1.0.1 [bd369af6] + Tables v1.12.1 [e17b2a0c] + UnsafePointers v1.0.0 [ddb6d928] + YAML v0.4.14 [94ce4f54] + Libiconv_jll v1.18.0+0 ⌅ [f8abcde7] + micromamba_jll v1.5.12+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 [f43a241f] + Downloads v1.7.0 [7b1f6079] + FileWatching v1.11.0 [b77e0a4c] + InteractiveUtils v1.11.0 [ac6e5ff7] + JuliaSyntaxHighlighting v1.12.0 [4af54fe1] + LazyArtifacts v1.11.0 [b27032c2] + LibCURL v1.0.0 [76f85450] + LibGit2 v1.11.0 [8f399da3] + Libdl v1.11.0 [56ddb016] + Logging v1.11.0 [d6f4376e] + Markdown v1.11.0 [a63ad114] + Mmap v1.11.0 [ca575930] + NetworkOptions v1.3.0 [44cfe95a] + Pkg v1.13.0 [de0858da] + Printf v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v1.0.0 [9e88b42a] + Serialization v1.11.0 [f489334b] + StyledStrings v1.11.0 [fa267f1f] + TOML v1.0.3 [a4e569a6] + Tar v1.10.0 [8dfed614] + Test v1.11.0 [cf7118a7] + UUIDs v1.11.0 [4ec0a83e] + Unicode v1.11.0 [e66e0078] + CompilerSupportLibraries_jll v1.3.0+1 [deac9b47] + LibCURL_jll v8.16.0+0 [e37daf67] + LibGit2_jll v1.9.1+0 [29816b5a] + LibSSH2_jll v1.11.3+1 [14a3606d] + MozillaCACerts_jll v2025.9.9 [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 [8e850ede] + nghttp2_jll v1.67.1+0 [3f19e933] + p7zip_jll v17.6.0+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 4.11s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... ┌ Error: Failed to use TestEnv.jl; test dependencies will not be precompiled │ exception = │ UndefVarError: `project_rel_path` not defined in `TestEnv` │ Suggestion: this global was defined as `Pkg.Operations.project_rel_path` but not assigned a value. │ Stacktrace: │ [1] get_test_dir(ctx::Pkg.Types.Context, pkgspec::PackageSpec) │ @ TestEnv ~/.julia/packages/TestEnv/nGMfF/src/julia-1.11/common.jl:75 │ [2] test_dir_has_project_file │ @ ~/.julia/packages/TestEnv/nGMfF/src/julia-1.11/common.jl:52 [inlined] │ [3] maybe_gen_project_override! │ @ ~/.julia/packages/TestEnv/nGMfF/src/julia-1.11/common.jl:83 [inlined] │ [4] activate(pkg::String; allow_reresolve::Bool) │ @ TestEnv ~/.julia/packages/TestEnv/nGMfF/src/julia-1.11/activate_set.jl:12 │ [5] activate(pkg::String) │ @ TestEnv ~/.julia/packages/TestEnv/nGMfF/src/julia-1.11/activate_set.jl:9 │ [6] top-level scope │ @ /PkgEval.jl/scripts/precompile.jl:24 │ [7] include(mod::Module, _path::String) │ @ Base ./Base.jl:309 │ [8] exec_options(opts::Base.JLOptions) │ @ Base ./client.jl:344 │ [9] _start() │ @ Base ./client.jl:577 └ @ Main /PkgEval.jl/scripts/precompile.jl:26 Precompiling package dependencies... Precompiling packages... 144624.6 ms ✓ PyBoltz 1 dependency successfully precompiled in 145 seconds. 57 already precompiled. 1 dependency had output during precompilation: ┌ PyBoltz │ CondaPkg Found dependencies: /home/pkgeval/.julia/packages/PyBoltz/PGqPe/CondaPkg.toml │ CondaPkg Found dependencies: /home/pkgeval/.julia/packages/CondaPkg/0UqYV/CondaPkg.toml │ CondaPkg Found dependencies: /home/pkgeval/.julia/packages/PythonCall/mkWc2/CondaPkg.toml │ CondaPkg Resolving changes │ + boltz (pip) │ + openssl │ + python │ + uv │ CondaPkg Initialising pixi │ │ /home/pkgeval/.julia/artifacts/cefba4912c2b400756d043a2563ef77a0088866b/bin/pixi │ │ init │ │ --format pixi │ └ /home/pkgeval/.julia/environments/v1.14/.CondaPkg │ ✔ Created /home/pkgeval/.julia/environments/v1.14/.CondaPkg/pixi.toml │ CondaPkg Wrote /home/pkgeval/.julia/environments/v1.14/.CondaPkg/pixi.toml │ │ [dependencies] │ │ openssl = ">=3, <3.6" │ │ uv = ">=0.4" │ │ │ │ [dependencies.python] │ │ version = ">=3.10,<3.13, >=3.9,<4" │ │ build = "*cp*" │ │ channel = "conda-forge" │ │ │ │ [pypi-dependencies.boltz] │ │ version = "~=2.2" │ │ extras = ["cuda"] │ │ │ │ [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 /home/pkgeval/.julia/environments/v1.14/.CondaPkg/pixi.toml │ ✔ The default environment has been installed. └ Precompilation completed after 141.57s ################################################################################ # Testing # Testing PyBoltz Status `/tmp/jl_BWVWZz/Project.toml` [00701ae9] BioAlignments v3.1.0 [7e6ae17a] BioSequences v3.5.0 [de9282ab] BioStructures v4.7.0 [0bca4874] PyBoltz v0.2.2 [6e960f36] TMscore v0.1.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_BWVWZz/Manifest.toml` [00701ae9] BioAlignments v3.1.0 [47718e42] BioGenerics v0.1.5 [7e6ae17a] BioSequences v3.5.0 [de9282ab] BioStructures v4.7.0 [3c28c6f8] BioSymbols v5.2.0 [944b1d66] CodecZlib v0.7.8 [34da2185] Compat v4.18.1 [992eb4ea] CondaPkg v0.2.33 [9a962f9c] DataAPI v1.16.0 [e2d170a0] DataValueInterfaces v1.0.0 [1fa38f19] Format v1.3.7 [524e6230] IntervalTrees v1.1.0 [82899510] IteratorInterfaceExtensions v1.0.0 [692b3bcd] JLLWrappers v1.7.1 [0f8b85d8] JSON3 v1.14.3 [1914dd2f] MacroTools v0.5.16 [0b3b1443] MicroMamba v0.1.14 [bac558e1] OrderedCollections v1.8.1 [69de0a69] Parsers v2.8.3 [fa939f87] Pidfile v1.3.0 [aea7be01] PrecompileTools v1.3.3 [21216c6a] Preferences v1.5.0 [0bca4874] PyBoltz v0.2.2 [6099a3de] PythonCall v0.9.28 [3cdcf5f2] RecipesBase v1.3.4 [6c6a2e73] Scratch v1.3.0 [10745b16] Statistics v1.11.1 [69024149] StringEncodings v0.3.7 [856f2bd8] StructTypes v1.11.0 [6e960f36] TMscore v0.1.0 [3783bdb8] TableTraits v1.0.1 [bd369af6] Tables v1.12.1 [3bb67fe8] TranscodingStreams v0.11.3 [7200193e] Twiddle v1.1.2 [e17b2a0c] UnsafePointers v1.0.0 [ddb6d928] YAML v0.4.14 [94ce4f54] Libiconv_jll v1.18.0+0 [1d8dad79] TMscore_jll v1.0.0+0 ⌅ [f8abcde7] micromamba_jll v1.5.12+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 [f43a241f] Downloads v1.7.0 [7b1f6079] FileWatching v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [ac6e5ff7] JuliaSyntaxHighlighting v1.12.0 [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 v1.13.0 [de0858da] Printf v1.11.0 [9a3f8284] Random v1.11.0 [ea8e919c] SHA v1.0.0 [9e88b42a] Serialization v1.11.0 [f489334b] StyledStrings v1.11.0 [fa267f1f] TOML v1.0.3 [a4e569a6] Tar v1.10.0 [8dfed614] Test v1.11.0 [cf7118a7] UUIDs v1.11.0 [4ec0a83e] Unicode v1.11.0 [e66e0078] CompilerSupportLibraries_jll v1.3.0+1 [deac9b47] LibCURL_jll v8.16.0+0 [e37daf67] LibGit2_jll v1.9.1+0 [29816b5a] LibSSH2_jll v1.11.3+1 [14a3606d] MozillaCACerts_jll v2025.9.9 [4536629a] OpenBLAS_jll v0.3.29+0 [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 v1.67.1+0 [3f19e933] p7zip_jll v17.6.0+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/PyBoltz/PGqPe/CondaPkg.toml CondaPkg Found dependencies: /home/pkgeval/.julia/packages/CondaPkg/0UqYV/CondaPkg.toml CondaPkg Found dependencies: /home/pkgeval/.julia/packages/PythonCall/mkWc2/CondaPkg.toml CondaPkg Resolving changes + boltz (pip) + openssl + python + uv CondaPkg Initialising pixi │ /home/pkgeval/.julia/artifacts/cefba4912c2b400756d043a2563ef77a0088866b/bin/pixi │ init │ --format pixi └ /tmp/jl_BWVWZz/.CondaPkg ✔ Created /tmp/jl_BWVWZz/.CondaPkg/pixi.toml CondaPkg Wrote /tmp/jl_BWVWZz/.CondaPkg/pixi.toml │ [dependencies] │ openssl = ">=3, <3.6" │ uv = ">=0.4" │ │ [dependencies.python] │ version = ">=3.10,<3.13, >=3.9,<4" │ build = "*cp*" │ channel = "conda-forge" │ │ [pypi-dependencies.boltz] │ version = "~=2.2" │ extras = ["cuda"] │ │ [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_BWVWZz/.CondaPkg/pixi.toml ✔ The default environment has been installed. [ Info: Downloading file from PDB: 1TIT Running on CPU, this will be slow. Consider using a GPU. /tmp/jl_BWVWZz/.CondaPkg/.pixi/envs/default/lib/python3.12/site-packages/torch/__init__.py:1617: UserWarning: Please use the new API settings to control TF32 behavior, such as torch.backends.cudnn.conv.fp32_precision = 'tf32' or torch.backends.cuda.matmul.fp32_precision = 'ieee'. Old settings, e.g, torch.backends.cuda.matmul.allow_tf32 = True, torch.backends.cudnn.allow_tf32 = True, allowTF32CuDNN() and allowTF32CuBLAS() will be deprecated after Pytorch 2.9. Please see https://pytorch.org/docs/main/notes/cuda.html#tensorfloat-32-tf32-on-ampere-and-later-devices (Triggered internally at /pytorch/aten/src/ATen/Context.cpp:80.) _C._set_float32_matmul_precision(precision) Seed set to 0 Downloading the CCD data to /home/pkgeval/.julia/scratchspaces/0bca4874-a2b8-4dca-bc03-d2d86e344f1f/boltz_cache/mols.tar. This may take a bit of time. You may change the cache directory with the --cache flag. Extracting the CCD data to /home/pkgeval/.julia/scratchspaces/0bca4874-a2b8-4dca-bc03-d2d86e344f1f/boltz_cache/mols. This may take a bit of time. You may change the cache directory with the --cache flag. Downloading the Boltz-2 weights to /home/pkgeval/.julia/scratchspaces/0bca4874-a2b8-4dca-bc03-d2d86e344f1f/boltz_cache/boltz2_conf.ckpt. You may change the cache directory with the --cache flag. Downloading the Boltz-2 affinity weights to /home/pkgeval/.julia/scratchspaces/0bca4874-a2b8-4dca-bc03-d2d86e344f1f/boltz_cache/boltz2_aff.ckpt. You may change the cache directory with the --cache flag. Checking input data. Processing 1 inputs with 1 threads. 0%| | 0/1 [00:00