Package evaluation to test Quante on Julia 1.14.0-DEV.73 (4c8bca6988*) started at 2025-11-13T15:39:37.927 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 8.43s ################################################################################ # Installation # Installing Quante... Resolving package versions... Updating `~/.julia/environments/v1.14/Project.toml` [62e6779b] + Quante v0.1.0 Updating `~/.julia/environments/v1.14/Manifest.toml` ⌅ [6e4b80f9] + BenchmarkTools v0.5.0 [692b3bcd] + JLLWrappers v1.7.1 ⌅ [682c06a0] + JSON v0.21.4 [69de0a69] + Parsers v2.8.3 [aea7be01] + PrecompileTools v1.3.3 [21216c6a] + Preferences v1.5.0 [62e6779b] + Quante v0.1.0 ⌅ [276daf66] + SpecialFunctions v0.10.3 [10745b16] + Statistics v1.11.1 [efe28fd5] + OpenSpecFun_jll v0.5.6+0 [56f22d72] + Artifacts v1.11.0 [2a0f44e3] + Base64 v1.11.0 [ade2ca70] + Dates v1.11.0 [8ba89e20] + Distributed v1.11.0 [b77e0a4c] + InteractiveUtils v1.11.0 [ac6e5ff7] + JuliaSyntaxHighlighting v1.12.0 [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 [de0858da] + Printf v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v1.0.0 [9e88b42a] + Serialization v1.11.0 [1a1011a3] + SharedArrays v1.11.0 [6462fe0b] + Sockets v1.11.0 [f489334b] + StyledStrings v1.11.0 [fa267f1f] + TOML v1.0.3 [8dfed614] + Test v1.11.0 [cf7118a7] + UUIDs v1.11.0 [4ec0a83e] + Unicode v1.11.0 [e66e0078] + CompilerSupportLibraries_jll v1.3.0+1 [4536629a] + OpenBLAS_jll v0.3.29+0 [8e850b90] + libblastrampoline_jll v5.15.0+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 To see why use `status --outdated -m` Installation completed after 5.43s ################################################################################ # Precompilation # Precompiling PkgEval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/i9lgt/src/julia-1.11/common.jl:75 │ [2] test_dir_has_project_file │ @ ~/.julia/packages/TestEnv/i9lgt/src/julia-1.11/common.jl:52 [inlined] │ [3] maybe_gen_project_override! │ @ ~/.julia/packages/TestEnv/i9lgt/src/julia-1.11/common.jl:83 [inlined] │ [4] activate(pkg::String; allow_reresolve::Bool) │ @ TestEnv ~/.julia/packages/TestEnv/i9lgt/src/julia-1.11/activate_set.jl:12 │ [5] activate(pkg::String) │ @ TestEnv ~/.julia/packages/TestEnv/i9lgt/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... 2233.4 ms ✓ BenchmarkTools 2858.5 ms ✓ Quante 2 dependencies successfully precompiled in 6 seconds. 24 already precompiled. Precompilation completed after 17.91s ################################################################################ # Testing # Testing Quante Status `/tmp/jl_gkEx6X/Project.toml` ⌅ [6e4b80f9] BenchmarkTools v0.5.0 [62e6779b] Quante v0.1.0 ⌅ [276daf66] SpecialFunctions v0.10.3 [8ba89e20] Distributed v1.11.0 [37e2e46d] LinearAlgebra v1.13.0 [1a1011a3] SharedArrays v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_gkEx6X/Manifest.toml` ⌅ [6e4b80f9] BenchmarkTools v0.5.0 [692b3bcd] JLLWrappers v1.7.1 ⌅ [682c06a0] JSON v0.21.4 [69de0a69] Parsers v2.8.3 [aea7be01] PrecompileTools v1.3.3 [21216c6a] Preferences v1.5.0 [62e6779b] Quante v0.1.0 ⌅ [276daf66] SpecialFunctions v0.10.3 [10745b16] Statistics v1.11.1 [efe28fd5] OpenSpecFun_jll v0.5.6+0 [56f22d72] Artifacts v1.11.0 [2a0f44e3] Base64 v1.11.0 [ade2ca70] Dates v1.11.0 [8ba89e20] Distributed v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [ac6e5ff7] JuliaSyntaxHighlighting v1.12.0 [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 [de0858da] Printf v1.11.0 [9a3f8284] Random v1.11.0 [ea8e919c] SHA v1.0.0 [9e88b42a] Serialization v1.11.0 [1a1011a3] SharedArrays v1.11.0 [6462fe0b] Sockets v1.11.0 [f489334b] StyledStrings v1.11.0 [fa267f1f] TOML v1.0.3 [8dfed614] Test v1.11.0 [cf7118a7] UUIDs v1.11.0 [4ec0a83e] Unicode v1.11.0 [e66e0078] CompilerSupportLibraries_jll v1.3.0+1 [4536629a] OpenBLAS_jll v0.3.29+0 [8e850b90] libblastrampoline_jll v5.15.0+0 Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. Testing Running tests... ┌ Warning: `lgamma(x::Real)` is deprecated, use `(logabsgamma(x))[1]` instead. │ caller = gser at gamma.jl:27 [inlined] └ @ Core ~/.julia/packages/Quante/vuQmp/src/gamma.jl:27 ┌ Warning: `lgamma(x::Real)` is deprecated, use `(logabsgamma(x))[1]` instead. │ caller = gcf(a::Float64, x::Float64, ITMAX::Int64, EPS::Float64, FPMIN::Float64) at gamma.jl:46 └ @ Core ~/.julia/packages/Quante/vuQmp/src/gamma.jl:46 Nel=14 Nclosed=7 SCF: Iteration TotalEnergy :=: Enuke + Eone + Etwo HF: 1 -107.38090452350778 : 22.5140712945591 -101.24781936281873 -28.647156455248147 HF: 2 -108.77382756395968 : 22.5140712945591 -97.53100344626533 -33.75689541225346 HF: 3 -110.12551264856458 : 22.5140712945591 -98.67546170673997 -33.96412223638371 HF: 4 -110.76189261141113 : 22.5140712945591 -98.56583645141052 -34.710127454559704 HF: 5 -111.03516071971418 : 22.5140712945591 -98.54594349010448 -35.003288524168816 HF: 6 -111.14790948406988 : 22.5140712945591 -98.53039523396349 -35.131585544665505 HF: 7 -111.1936994183012 : 22.5140712945591 -98.52258558420598 -35.18518512865431 HF: 8 -111.21217070361585 : 22.5140712945591 -98.51831978577732 -35.207922212397634 HF: 9 -111.21959899289304 : 22.5140712945591 -98.51597841497616 -35.21769187247598 HF: 10 -111.22258182508688 : 22.5140712945591 -98.51467569564434 -35.221977424001636 HF: 11 -111.22377864597381 : 22.5140712945591 -98.51394271465341 -35.2239072258795 HF: 12 -111.22425864946587 : 22.5140712945591 -98.51352588607543 -35.22480405794954 HF: 13 -111.22445111774061 : 22.5140712945591 -98.5132864081499 -35.22523600414982 HF: 14 -111.2245282835426 : 22.5140712945591 -98.513147436944 -35.2254521411577 HF: 15 -111.22455922038215 : 22.5140712945591 -98.51306598867728 -35.225564526263966 HF: 16 -111.22457162368048 : 22.5140712945591 -98.51301778390977 -35.2256251343298 HF: 17 -111.22457659678555 : 22.5140712945591 -98.51298897773385 -35.2256589136108 HF: 18 -111.22457859095766 : 22.5140712945591 -98.51297160085741 -35.22567828465936 HF: 19 -111.22457939070924 : 22.5140712945591 -98.51296102271678 -35.22568966255155 1616.094151 seconds (325.30 M allocations: 28.308 GiB, 0.30% gc time, 0.57% compilation time) CO Energy: -111.22457939070924 S&O STO-3G: -111.225 ====================================================================================== Information request received. A stacktrace will print followed by a 1.0 second profile. --trace-compile is enabled during profile collection. ====================================================================================== ============================================================== Profile collected. A report will print at the next yield point. Disabling --trace-compile ============================================================== cmd: /opt/julia/bin/julia 19 running 1 of 1 signal (10): User defined signal 1 ┌ Warning: There were no samples collected in one or more groups. │ This may be due to idle threads, or you may need to run your │ program longer (perhaps by running it multiple times), │ or adjust the delay between samples with `Profile.init()`. └ @ Profile /opt/julia/share/julia/stdlib/v1.14/Profile/src/Profile.jl:1361 Overhead ╎ [+additional indent] Count File:Line Function ========================================================= ====================================================================================== Information request received. A stacktrace will print followed by a 1.0 second profile. --trace-compile is enabled during profile collection. ====================================================================================== cmd: /opt/julia/bin/julia 1 running 0 of 1 signal (10): User defined signal 1 epoll_pwait at /lib/x86_64-linux-gnu/libc.so.6 (unknown line) uv__io_poll at /workspace/srcdir/libuv/src/unix/linux.c:1404 uv_run at /workspace/srcdir/libuv/src/unix/core.c:430 ijl_task_get_next at /source/src/scheduler.c:457 wait at ./task.jl:1246 jfptr_wait_1599.1 at /opt/julia/lib/julia/sys.so (unknown line) _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_invoke at /source/src/gf.c:4123 tojlinvoke94180.1 at /opt/julia/lib/julia/sys.so (unknown line) j_wait_53123.1 at /opt/julia/lib/julia/sys.so (unknown line) wait_forever at ./task.jl:1168 jfptr_wait_forever_53122.1 at /opt/julia/lib/julia/sys.so (unknown line) _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 jl_apply at /source/src/julia.h:2284 [inlined] start_task at /source/src/task.c:1272 unknown function (ip: (nil)) at (unknown file) ============================================================== Profile collected. A report will print at the next yield point. Disabling --trace-compile ============================================================== ┌ Warning: There were no samples collected in one or more groups. │ This may be due to idle threads, or you may need to run your │ program longer (perhaps by running it multiple times), │ or adjust the delay between samples with `Profile.init()`. └ @ Profile /opt/julia/share/julia/stdlib/v1.14/Profile/src/Profile.jl:1361 Overhead ╎ [+additional indent] Count File:Line Function ========================================================= Thread 1 (default) Task 0x000079c5e696c790 Total snapshots: 325. Utilization: 0% ╎325 @Base/task.jl:1168 wait_forever() 324╎ 325 @Base/task.jl:1246 wait() [1] signal 15: Terminated in expression starting at /PkgEval.jl/scripts/evaluate.jl:210 epoll_pwait at /lib/x86_64-linux-gnu/libc.so.6 (unknown line) uv__io_poll at /workspace/srcdir/libuv/src/unix/linux.c:1404 uv_run at /workspace/srcdir/libuv/src/unix/core.c:430 ijl_task_get_next at /source/src/scheduler.c:457 wait at ./task.jl:1246 jfptr_wait_1599.1 at /opt/julia/lib/julia/sys.so (unknown line) _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_invoke at /source/src/gf.c:4123 tojlinvoke94180.1 at /opt/julia/lib/julia/sys.so (unknown line) j_wait_53123.1 at /opt/julia/lib/julia/sys.so (unknown line) wait_forever at ./task.jl:1168 jfptr_wait_forever_53122.1 at /opt/julia/lib/julia/sys.so (unknown line) _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 jl_apply at /source/src/julia.h:2284 [inlined] start_task at /source/src/task.c:1272 unknown function (ip: (nil)) at (unknown file) Allocations: 30554415 (Pool: 30553799; Big: 616); GC: 18 [19] signal 15: Terminated in expression starting at /home/pkgeval/.julia/packages/Quante/vuQmp/test/SzaboOstlundReference.jl:8 jl_getDylibFunctionInfo at /source/src/debuginfo.cpp:1214 [inlined] jl_getFunctionInfo_impl at /source/src/debuginfo.cpp:1293 ijl_lookup_code_address at /source/src/stackwalk.c:717 lookup at ./stacktraces.jl:110 firstcaller at ./deprecated.jl:296 [inlined] firstcaller at ./deprecated.jl:291 [inlined] macro expansion at ./deprecated.jl:271 [inlined] macro expansion at ./logging/logging.jl:401 [inlined] _depwarn at ./deprecated.jl:266 jfptr__depwarn_76803.1 at /opt/julia/lib/julia/sys.so (unknown line) _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 jl_apply at /source/src/julia.h:2284 [inlined] jl_f_invoke_in_world at /source/src/builtins.c:908 #invokelatest_gr#224 at ./reflection.jl:1363 [inlined] invokelatest_gr at ./reflection.jl:1357 [inlined] #depwarn#965 at ./deprecated.jl:257 [inlined] depwarn at ./deprecated.jl:252 [inlined] lgamma at ./deprecated.jl:215 gser at /home/pkgeval/.julia/packages/Quante/vuQmp/src/gamma.jl:27 [inlined] gser at /home/pkgeval/.julia/packages/Quante/vuQmp/src/gamma.jl:27 [inlined] gammainc at /home/pkgeval/.julia/packages/Quante/vuQmp/src/gamma.jl:16 Fgamma at /home/pkgeval/.julia/packages/Quante/vuQmp/src/gamma.jl:4 [inlined] Fgamma at /home/pkgeval/.julia/packages/Quante/vuQmp/src/gamma.jl:3 [inlined] vrr at /home/pkgeval/.julia/packages/Quante/vuQmp/src/hrr.jl:199 vrr at /home/pkgeval/.julia/packages/Quante/vuQmp/src/hrr.jl:174 vrr at /home/pkgeval/.julia/packages/Quante/vuQmp/src/hrr.jl:117 vrr at /home/pkgeval/.julia/packages/Quante/vuQmp/src/hrr.jl:94 hrr at /home/pkgeval/.julia/packages/Quante/vuQmp/src/hrr.jl:53 hrr at /home/pkgeval/.julia/packages/Quante/vuQmp/src/hrr.jl:38 coulomb_hgp at /home/pkgeval/.julia/packages/Quante/vuQmp/src/2eints.jl:111 [inlined] contract at /home/pkgeval/.julia/packages/Quante/vuQmp/src/basis.jl:81 coulomb_hgp at /home/pkgeval/.julia/packages/Quante/vuQmp/src/2eints.jl:116 [inlined] macro expansion at /home/pkgeval/.julia/packages/Quante/vuQmp/src/rhf.jl:60 [inlined] #25 at /source/usr/share/julia/stdlib/v1.14/Distributed/src/macros.jl:306 #pfor##2 at /source/usr/share/julia/stdlib/v1.14/Distributed/src/macros.jl:86 unknown function (ip: 0x7bf0b3575759) at (unknown file) _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 jl_apply at /source/src/julia.h:2284 [inlined] jl_f_invokelatest at /source/src/builtins.c:889 #local_remotecall_thunk##0 at /source/usr/share/julia/stdlib/v1.14/Distributed/src/remotecall.jl:425 [inlined] run_work_thunk at /source/usr/share/julia/stdlib/v1.14/Distributed/src/process_messages.jl:70 unknown function (ip: 0x7bf0b35708ee) at (unknown file) _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 run_work_thunk at /source/usr/share/julia/stdlib/v1.14/Distributed/src/process_messages.jl:79 #schedule_call##2 at /source/usr/share/julia/stdlib/v1.14/Distributed/src/process_messages.jl:88 unknown function (ip: 0x7bf0b35703e1) at (unknown file) _jl_invoke at /source/src/gf.c:4116 [inlined] ijl_apply_generic at /source/src/gf.c:4313 jl_apply at /source/src/julia.h:2284 [inlined] start_task at /source/src/task.c:1272 unknown function (ip: (nil)) at (unknown file) Allocations: 535479049 (Pool: 535478919; Big: 130); GC: 2955 PkgEval terminated after 2746.64s: test duration exceeded the time limit