Package evaluation of DrelTools on Julia 1.13.0-DEV.449 (8d6b63c3a6*) started at 2025-04-29T01:36:28.711 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 7.37s ################################################################################ # Installation # Installing DrelTools... Resolving package versions... Installed DrelTools ─ v0.3.0 Updating `~/.julia/environments/v1.13/Project.toml` [fc805444] + DrelTools v0.3.0 Updating `~/.julia/environments/v1.13/Manifest.toml` [34da2185] + Compat v4.16.0 [a8cc5b0e] + Crayons v4.1.1 ⌅ [6007d9b0] + CrystalInfoFramework v0.6.3 [9a962f9c] + DataAPI v1.16.0 [a93c6f00] + DataFrames v1.7.0 [864edb3b] + DataStructures v0.18.22 [e2d170a0] + DataValueInterfaces v1.0.0 [fc805444] + DrelTools v0.3.0 ⌅ [8fc22ac5] + FilePaths v0.8.3 [48062228] + FilePathsBase v0.9.24 [842dd82b] + InlineStrings v1.4.3 [41ab1584] + InvertedIndices v1.3.1 [82899510] + IteratorInterfaceExtensions v1.0.0 [692b3bcd] + JLLWrappers v1.7.0 [b964fa9f] + LaTeXStrings v1.4.0 [d42ef402] + Lerche v0.5.6 [1914dd2f] + MacroTools v0.5.16 [e1d29d7a] + Missings v1.2.0 [bac558e1] + OrderedCollections v1.8.0 [2dfb63ee] + PooledArrays v1.4.3 [aea7be01] + PrecompileTools v1.3.2 [21216c6a] + Preferences v1.4.3 [08abe8d2] + PrettyTables v2.4.0 [189a3867] + Reexport v1.2.2 [ae029012] + Requires v1.3.1 [6c6a2e73] + Scratch v1.2.1 [91c51154] + SentinelArrays v1.4.8 [a2af1166] + SortingAlgorithms v1.2.1 [10745b16] + Statistics v1.11.1 [892a3eda] + StringManipulation v0.4.1 [3783bdb8] + TableTraits v1.0.1 [bd369af6] + Tables v1.12.0 [5c2747f8] + URIs v1.5.2 ⌅ [a51ab1cf] + ICU_jll v69.1.0+0 [76ed43ae] + SQLite_jll v3.48.0+0 [6fcef0ae] + cif_api_jll v0.4.2+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 [9fa8497b] + Future v1.11.0 [b77e0a4c] + InteractiveUtils v1.11.0 [ac6e5ff7] + JuliaSyntaxHighlighting v1.12.0 [b27032c2] + LibCURL v0.6.4 [76f85450] + LibGit2 v1.11.0 [8f399da3] + Libdl v1.11.0 [37e2e46d] + LinearAlgebra v1.12.0 [56ddb016] + Logging v1.11.0 [d6f4376e] + Markdown v1.11.0 [ca575930] + NetworkOptions v1.3.0 [44cfe95a] + Pkg v1.12.0 [de0858da] + Printf v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v0.7.0 [9e88b42a] + Serialization v1.11.0 [f489334b] + StyledStrings v1.11.0 [fa267f1f] + TOML v1.0.3 [a4e569a6] + Tar v1.10.0 [cf7118a7] + UUIDs v1.11.0 [4ec0a83e] + Unicode v1.11.0 [e66e0078] + CompilerSupportLibraries_jll v1.3.0+1 [deac9b47] + LibCURL_jll v8.12.1+1 [e37daf67] + LibGit2_jll v1.9.0+0 [29816b5a] + LibSSH2_jll v1.11.3+1 [14a3606d] + MozillaCACerts_jll v2024.12.31 [4536629a] + OpenBLAS_jll v0.3.29+0 [458c3c95] + OpenSSL_jll v3.0.16+0 [83775a58] + Zlib_jll v1.3.1+2 [8e850b90] + libblastrampoline_jll v5.12.0+0 [8e850ede] + nghttp2_jll v1.65.0+0 [3f19e933] + p7zip_jll v17.5.0+2 Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. To see why use `status --outdated -m` Building DrelTools → `~/.julia/scratchspaces/44cfe95a-1eb2-52ea-b672-e2afdf69b78f/c4212f2adcc7a03f6e3b153bd6342065f9a71942/build.log` Installation completed after 74.3s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 133.83s ################################################################################ # Testing # Testing DrelTools Status `/tmp/jl_nduhWw/Project.toml` ⌅ [6007d9b0] CrystalInfoFramework v0.6.3 [a93c6f00] DataFrames v1.7.0 [fc805444] DrelTools v0.3.0 ⌅ [8fc22ac5] FilePaths v0.8.3 [d42ef402] Lerche v0.5.6 [1914dd2f] MacroTools v0.5.16 [6c6a2e73] Scratch v1.2.1 [37e2e46d] LinearAlgebra v1.12.0 [9e88b42a] Serialization v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_nduhWw/Manifest.toml` [34da2185] Compat v4.16.0 [a8cc5b0e] Crayons v4.1.1 ⌅ [6007d9b0] CrystalInfoFramework v0.6.3 [9a962f9c] DataAPI v1.16.0 [a93c6f00] DataFrames v1.7.0 [864edb3b] DataStructures v0.18.22 [e2d170a0] DataValueInterfaces v1.0.0 [fc805444] DrelTools v0.3.0 ⌅ [8fc22ac5] FilePaths v0.8.3 [48062228] FilePathsBase v0.9.24 [842dd82b] InlineStrings v1.4.3 [41ab1584] InvertedIndices v1.3.1 [82899510] IteratorInterfaceExtensions v1.0.0 [692b3bcd] JLLWrappers v1.7.0 [b964fa9f] LaTeXStrings v1.4.0 [d42ef402] Lerche v0.5.6 [1914dd2f] MacroTools v0.5.16 [e1d29d7a] Missings v1.2.0 [bac558e1] OrderedCollections v1.8.0 [2dfb63ee] PooledArrays v1.4.3 [aea7be01] PrecompileTools v1.3.2 [21216c6a] Preferences v1.4.3 [08abe8d2] PrettyTables v2.4.0 [189a3867] Reexport v1.2.2 [ae029012] Requires v1.3.1 [6c6a2e73] Scratch v1.2.1 [91c51154] SentinelArrays v1.4.8 [a2af1166] SortingAlgorithms v1.2.1 [10745b16] Statistics v1.11.1 [892a3eda] StringManipulation v0.4.1 [3783bdb8] TableTraits v1.0.1 [bd369af6] Tables v1.12.0 [5c2747f8] URIs v1.5.2 ⌅ [a51ab1cf] ICU_jll v69.1.0+0 [76ed43ae] SQLite_jll v3.48.0+0 [6fcef0ae] cif_api_jll v0.4.2+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 [9fa8497b] Future v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [ac6e5ff7] JuliaSyntaxHighlighting v1.12.0 [b27032c2] LibCURL v0.6.4 [76f85450] LibGit2 v1.11.0 [8f399da3] Libdl v1.11.0 [37e2e46d] LinearAlgebra v1.12.0 [56ddb016] Logging v1.11.0 [d6f4376e] Markdown v1.11.0 [ca575930] NetworkOptions v1.3.0 [44cfe95a] Pkg v1.12.0 [de0858da] Printf v1.11.0 [9a3f8284] Random v1.11.0 [ea8e919c] SHA v0.7.0 [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 v8.12.1+1 [e37daf67] LibGit2_jll v1.9.0+0 [29816b5a] LibSSH2_jll v1.11.3+1 [14a3606d] MozillaCACerts_jll v2024.12.31 [4536629a] OpenBLAS_jll v0.3.29+0 [458c3c95] OpenSSL_jll v3.0.16+0 [83775a58] Zlib_jll v1.3.1+2 [8e850b90] libblastrampoline_jll v5.12.0+0 [8e850ede] nghttp2_jll v1.65.0+0 [3f19e933] p7zip_jll v17.5.0+2 Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. Testing Running tests... WARNING: Method definition (::Type{URIs.URI})(FilePathsBase.AbstractPath) in module FilePaths at /home/pkgeval/.julia/packages/FilePaths/ULnpu/src/uris.jl:5 overwritten in module CrystalInfoFramework at /home/pkgeval/.julia/packages/CrystalInfoFramework/FpKpL/src/ddlm_dictionary_ng.jl:1304. WARNING: Method definition kwcall(NamedTuple{names, T} where T<:Tuple where names, Type{URIs.URI}, FilePathsBase.AbstractPath) in module FilePaths at /home/pkgeval/.julia/packages/FilePaths/ULnpu/src/uris.jl:5 overwritten in module CrystalInfoFramework at /home/pkgeval/.julia/packages/CrystalInfoFramework/FpKpL/src/ddlm_dictionary_ng.jl:1304. cumsum = 0 q = [[1,2],[3,4],[5,6]] for a,b in q { cumsum += a*b } rv.output = cumsum ======== function (__datablock::DynamicRelationalContainer, __packet::CatPacket) #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/src/drel_ast.jl:413 =# __dict = missing cumsum = missing q = missing __dreltarget = missing #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/src/jl_transformer.jl:118 =# #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/src/jl_transformer.jl:120 =# begin __dict = get_dictionary(__datablock, "CORE_DIC") begin cumsum = 0 q = [[1, 2], [3, 4], [5, 6]] for (a, b) = q cumsum += a * b end __dreltarget = cumsum end return __dreltarget end end cumsum = 0 q = [[1,2,3,4],[3,4,5,6],[5,6,7,8]] for a,b,c,d in q { cumsum += a*b+c*d } rv.output = cumsum ======== function (__datablock::DynamicRelationalContainer, __packet::CatPacket) #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/src/drel_ast.jl:413 =# __dict = missing cumsum = missing q = missing __dreltarget = missing #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/src/jl_transformer.jl:118 =# #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/src/jl_transformer.jl:120 =# begin __dict = get_dictionary(__datablock, "CORE_DIC") begin cumsum = 0 q = [[1, 2, 3, 4], [3, 4, 5, 6], [5, 6, 7, 8]] for (a, b, c, d) = q cumsum += a * b .+ c * d end __dreltarget = cumsum end return __dreltarget end end Test Summary: | Pass Total Time Test compound expressions | 2 2 1m08.6s 0.5 * (1.0 + 2.0) ======== function (__datablock::DynamicRelationalContainer, __packet::CatPacket) #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/src/drel_ast.jl:413 =# __dict = missing __dreltarget = missing #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/src/jl_transformer.jl:118 =# #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/src/jl_transformer.jl:120 =# begin __dict = get_dictionary(__datablock, "CORE_DIC") __dreltarget = 0.5 * (1.0 .+ 2.0) return __dreltarget end end Test Summary: | Pass Total Time Test evaluation of simple expressions | 1 1 1.5s Test Summary: | Pass Total Time Test simple expression processing | 8 8 0.3s ┌ Warning: `delete!(df::DataFrame, inds)` is deprecated, use `deleteat!(df::DataFrame, inds)` instead. │ caller = resolve_templated_imports!(d::Dict{Symbol, DataFrames.DataFrame}, original_dir::PosixPath, cached_dicts::Dict{Any, Any}) at ddlm_dictionary_ng.jl:1516 └ @ Core ~/.julia/packages/CrystalInfoFramework/FpKpL/src/ddlm_dictionary_ng.jl:1516 Test Summary: | Pass Total Time Test dynamic relational container type | 3 3 10.3s Test Summary: | Pass Total Time Test construction of empty Set categories | 1 1 14.6s Test Summary: | Pass Total Time Test dynamic set categories | 3 3 2.4s Test Summary: | Pass Total Time Test dynamic loop categories | 1 1 13.2s New text: begin a = [1, 2, 3, 4] #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/test/expressions.jl:4 =# b = a[0 + 1] #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/test/expressions.jl:4 =# return b end New text: begin a = [1, 2, 3, 4, 5, 6, 7, 8, 9] #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/test/expressions.jl:9 =# c = 4 #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/test/expressions.jl:9 =# b = a[(c - 4) + 1:2:c + 4] #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/test/expressions.jl:9 =# return b[2 + 1] end WARNING: Method definition f(Any) in module Main at /home/pkgeval/.julia/packages/DrelTools/CCLCE/test/expressions.jl:13 overwritten at /home/pkgeval/.julia/packages/DrelTools/CCLCE/src/drel_ast.jl:413. New text: function (x,) #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/src/drel_ast.jl:413 =# s = missing i = missing qq = missing a = missing #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/test/expressions.jl:21 =# #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/test/expressions.jl:21 =# s = 1 #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/test/expressions.jl:21 =# for i = 1:5 #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/test/expressions.jl:21 =# if i == 3 #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/test/expressions.jl:21 =# qq = 1 elseif #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/test/expressions.jl:21 =# i == 4 #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/test/expressions.jl:21 =# a = qq end #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/test/expressions.jl:21 =# end #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/test/expressions.jl:21 =# a end begin __dreltarget = to_julia_array([[1, 2, 3], [4, 5, 6]]) #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/test/expressions.jl:31 =# return __dreltarget end Test Summary: | Pass Total Time Testing complex expression processing | 7 7 1m08.1s ┌ Warning: Warning: recognising only categories from DDL_TRANS_DIC └ @ DrelTools ~/.julia/packages/DrelTools/CCLCE/src/drel_execution.jl:656 function (__datablock::DynamicRelationalContainer, __packet::CatPacket) #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/src/drel_ast.jl:413 =# __dict = missing ddlmѫdictionary_audit = missing latest = missing d = missing __dreltarget = missing #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/src/jl_transformer.jl:118 =# #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/src/jl_transformer.jl:120 =# begin __dict = get_dictionary(__datablock, "ddlm") ddlmѫdictionary_audit = get_packets(get_category(__datablock, "dictionary_audit", "ddlm")) begin latest = "1900-01-01" for d = ddlmѫdictionary_audit if drel_property_access(d, "date", __datablock) > latest latest = drel_property_access(d, "date", __datablock) end end __dreltarget = latest end return __dreltarget end end Test Summary: | Total Time Test namespace presence | 0 7.1s Added implicit value for category_methods.category_id Added implicit value for item_methods.name function (__datablock::DynamicRelationalContainer, __packet::CatPacket) #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/src/drel_ast.jl:413 =# __dict = missing ce = missing __dreltarget = missing #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/src/jl_transformer.jl:118 =# #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/src/jl_transformer.jl:120 =# begin __dict = get_dictionary(__datablock, "ddl2") begin ce = __packet #= /home/pkgeval/.julia/packages/DrelTools/CCLCE/src/jl_transformer.jl:635 =# begin __dreltarget = drel_property_access(description_example[:master_id => drel_property_access(ce, "id", __datablock), :case => drel_property_access(ce, "case", __datablock)], "detail", __datablock) end end return __dreltarget end end Test Summary: | Total Time Test dREL processing | 0 12.6s WARNING: Method definition setup() in module Main at /home/pkgeval/.julia/packages/DrelTools/CCLCE/test/runtests.jl:15 overwritten at /home/pkgeval/.julia/packages/DrelTools/CCLCE/test/drel_exec.jl:3. ["symop", "seitzfromjones", "closest", "symlat", "symequiv", "symkey", "atomtype"] Test Summary: | Pass Total Time Test dictionary-defined functions | 1 1 0.9s Test Summary: | Pass Total Time Test generation of missing keys | 1 1 7.9s Any[CodeInfo( 1 ── %1 = builtin (isa)(__datablock, DynamicDDLmRC)::Bool └─── goto #3 if not %1 2 ── %3 = π (__datablock, DynamicDDLmRC) │ %4 = builtin Base.getfield(%3, :dict)::Dict{String, AbstractCifDictionary} │ invoke Base.getindex(%4::Dict{String, AbstractCifDictionary}, "CifCore"::String)::AbstractCifDictionary └─── goto #4 3 ── builtin Core.throw_methoderror(DrelTools.get_dictionary, __datablock, "CifCore")::Union{} └─── unreachable 4 ── %9 = invoke DrelTools.find_namespace(__datablock::DynamicDDLmRC, "atom_type"::String)::String │ %10 = invoke DrelTools.get_category(__datablock::DynamicDDLmRC, "atom_type"::String, %9::String)::Union{Missing, CifCategory} │ %11 = builtin (isa)(%10, Missing)::Bool └─── goto #6 if not %11 5 ── %13 = builtin Core.memorynew(Memory{Any}, 0)::Memory{Any} │ %14 = builtin Core.memoryrefnew(%13)::MemoryRef{Any} │ %15 = %new(Vector{Any}, %14, (0,))::Vector{Any} └─── goto #11 6 ── %17 = builtin (isa)(%10, LoopCategory)::Bool └─── goto #8 if not %17 7 ── %19 = π (%10, LoopCategory) └─── goto #11 8 ── %21 = builtin (isa)(%10, SetCategory)::Bool └─── goto #10 if not %21 9 ── %23 = π (%10, SetCategory) │ %24 = %new(CrystalInfoFramework.DataContainer.CatPacket, 1, %23)::CatPacket └─── goto #11 10 ─ nothing::Nothing │ %27 = builtin Core.memorynew(Memory{Any}, 0)::Memory{Any} │ %28 = builtin Core.memoryrefnew(%27)::MemoryRef{Any} │ %29 = %new(Vector{Any}, %28, (0,))::Vector{Any} └─── goto #11 11 ┄ %31 = φ (#5 => true, #7 => false, #9 => false, #10 => true)::Bool │ %32 = φ (#5 => %15, #7 => %19, #9 => %24, #10 => %29)::Union{CatPacket, LoopCategory, Vector{Any}} └─── goto #22 if not %31 12 ─ %34 = π (%32, Vector{Any}) │ %35 = intrinsic Base.sub_int(1, 1)::Int64 │ %36 = intrinsic Base.bitcast(UInt64, %35)::UInt64 │ %37 = builtin Base.getfield(%34, :size)::Tuple{Int64} │ %38 = $(Expr(:boundscheck, true))::Bool │ %39 = builtin Base.getfield(%37, 1, %38)::Int64 │ %40 = intrinsic Base.bitcast(UInt64, %39)::UInt64 │ %41 = intrinsic Base.ult_int(%36, %40)::Bool └─── goto #19 if not %41 13 ─ %43 = $(Expr(:boundscheck, false))::Bool └─── goto #17 if not %43 14 ─ %45 = intrinsic Base.sub_int(1, 1)::Int64 │ %46 = intrinsic Base.bitcast(Base.UInt, %45)::UInt64 │ %47 = builtin Base.getfield(%34, :size)::Tuple{Int64} │ %48 = $(Expr(:boundscheck, true))::Bool │ %49 = builtin Base.getfield(%47, 1, %48)::Int64 │ %50 = intrinsic Base.bitcast(Base.UInt, %49)::UInt64 │ %51 = intrinsic Base.ult_int(%46, %50)::Bool └─── goto #16 if not %51 15 ─ goto #17 16 ─ %54 = builtin Core.tuple(1)::Tuple{Int64} │ invoke Base.throw_boundserror(%34::Vector{Any}, %54::Tuple{Int64})::Union{} └─── unreachable 17 ┄ %57 = builtin Base.getfield(%34, :ref)::MemoryRef{Any} │ %58 = builtin Base.memoryrefnew(%57, 1, false)::MemoryRef{Any} │ %59 = builtin Base.memoryrefget(%58, :not_atomic, false)::Any └─── goto #18 18 ─ %61 = intrinsic Base.add_int(1, 1)::Int64 │ %62 = builtin Core.tuple(%59, %61)::Tuple{Any, Int64} └─── goto #20 19 ─ goto #20 20 ┄ %65 = φ (#18 => %62, #19 => Base.nothing)::Union{Nothing, Tuple{Any, Int64}} └─── goto #21 21 ─ goto #25 22 ─ %68 = builtin (isa)(%32, LoopCategory)::Bool └─── goto #24 if not %68 23 ─ %70 = π (%32, LoopCategory) │ %71 = invoke Base.iterate(%70::LoopCategory)::Union{Nothing, Tuple{Any, Int64}, Tuple{CatPacket, Tuple{Any, Any}}} └─── goto #25 24 ─ builtin Core.throw_methoderror(Base.iterate, %32)::Union{} └─── unreachable 25 ┄ %75 = φ (#21 => %65, #23 => %71)::Union{Nothing, Tuple{Any, Int64}, Tuple{CatPacket, Tuple{Any, Any}}} │ %76 = builtin (%75 === nothing)::Bool │ %77 = intrinsic Base.not_int(%76)::Bool └─── goto #34 if not %77 26 ┄ %79 = φ (#25 => %75, #33 => %98)::Any │ %80 = φ (#25 => 0.0, #33 => %97)::Any │ %81 = π (__datablock, DynamicDDLmRC) │ %82 = builtin Core.getfield(%79, 1)::Any │ %83 = builtin Core.getfield(%79, 2)::Any │ %84 = builtin (isa)(%82, Missing)::Bool └─── goto #28 if not %84 27 ─ goto #29 28 ─ %87 = dynamic DrelTools.drel_property_access(%82, "number_in_cell", %81)::Any └─── goto #29 29 ┄ %89 = φ (#27 => $(QuoteNode(missing)), #28 => %87)::Any │ %90 = builtin (isa)(%82, Missing)::Bool └─── goto #31 if not %90 30 ─ goto #32 31 ─ %93 = dynamic DrelTools.drel_property_access(%82, "atomic_mass", %81)::Any └─── goto #32 32 ┄ %95 = φ (#30 => $(QuoteNode(missing)), #31 => %93)::Any │ %96 = dynamic (%89 * %95)::Any │ %97 = dynamic (%80 + %96)::Any │ %98 = dynamic Base.iterate(%32, %83)::Any │ %99 = builtin (%98 === nothing)::Bool │ %100 = intrinsic Base.not_int(%99)::Bool └─── goto #34 if not %100 33 ─ goto #26 34 ┄ %103 = φ (#32 => %97, #25 => 0.0)::Any └─── return %103 ) => Any] Test Summary: | Pass Total Time Test single-step derivation | 1 1 7.6s Test Summary: | Pass Total Time Test multi-step derivation | 1 1 2.3s Test Summary: | Pass Total Time Test matrix multiplication | 1 1 1.6s 0.927537 seconds (11.16 M allocations: 498.740 MiB, 9.02% gc time) 0.017827 seconds (151.16 k allocations: 6.020 MiB) Test Summary: | Pass Total Time Test density | 1 1 1.0s 10.479175 seconds (95.95 M allocations: 3.971 GiB, 6.56% gc time, 7.24% compilation time) [[0.004314228357823332 -0.0012229144412099233 0.005921632195094768; -0.0012229144412099233 0.005183474683224992 -0.002505483245405697; 0.005921632195094768 -0.002505483245405697 0.03507101535344505], [0.004314228357823332 -0.0012229144412099233 0.005224969583907148; -0.0012229144412099233 0.0048693247024234766 -0.0035792617791509953; 0.005224969583907148 -0.0035792617791509953 0.032624200328786095], [0.004909294338212758 -0.00045859291545372125 0.0062699635006885765; -0.0004585929154537213 0.005183474683224992 -0.002505483245405697; 0.006269963500688577 -0.002505483245405697 0.05219872052605775], [0.004165461862725976 0.0 0.0017416565279690494; 0.0 0.005654699654427262 -0.0014317047116603982; 0.0017416565279690494 -0.0014317047116603982 0.018758915189052004], [0.00401669536762862 0.00045859291545372125 0.0010449939167814296; 0.0004585929154537213 0.005026399692824234 -0.002505483245405697; 0.0010449939167814296 -0.002505483245405697 0.028546175287687832], [0.006545725784283677 0.0016815073566636446 0.0010449939167814296; 0.0016815073566636444 0.00644007460643105 -0.0035792617791509953; 0.0010449939167814296 -0.0035792617791509953 0.028546175287687832], [0.00847969022054931 0.002140100272117366 -0.002089987833562859; 0.002140100272117366 0.005340549673625749 -0.0035792617791509953; -0.002089987833562859 -0.0035792617791509953 0.03670222536988435], [0.00847969022054931 0.0016815073566636446 -0.0006966626111876197; 0.0016815073566636444 0.006597149596831807 -0.0035792617791509953; -0.0006966626111876197 -0.0035792617791509953 0.028546175287687832], [0.006545725784283677 0.00045859291545372125 -0.0006966626111876197; 0.0004585929154537213 0.00408394975041969 -0.0017896308895754976; -0.0006966626111876197 -0.0017896308895754976 0.0358866203616647], [0.004314228357823332 0.0007643215257562021 0.002089987833562859; 0.0007643215257562021 0.004398099731221205 -0.0007158523558301991; 0.002089987833562859 -0.0007158523558301991 0.025283755254809224]] Any[CodeInfo( 1 ── %1 = builtin (isa)(__datablock, DynamicDDLmRC)::Bool └─── goto #3 if not %1 2 ── %3 = π (__datablock, DynamicDDLmRC) │ %4 = builtin Base.getfield(%3, :dict)::Dict{String, AbstractCifDictionary} │ invoke Base.getindex(%4::Dict{String, AbstractCifDictionary}, "CifCore"::String)::AbstractCifDictionary └─── goto #4 3 ── builtin Core.throw_methoderror(DrelTools.get_dictionary, __datablock, "CifCore")::Union{} └─── unreachable 4 ── %9 = invoke DrelTools.find_namespace(__datablock::DynamicDDLmRC, "atom_site_aniso"::String)::String │ %10 = invoke DrelTools.get_category(__datablock::DynamicDDLmRC, "atom_site_aniso"::String, %9::String)::Union{Missing, CifCategory} │ %11 = builtin (isa)(%10, Missing)::Bool └─── goto #6 if not %11 5 ── %13 = builtin Core.memorynew(Memory{Any}, 0)::Memory{Any} │ %14 = builtin Core.memoryrefnew(%13)::MemoryRef{Any} │ %15 = %new(Vector{Any}, %14, (0,))::Vector{Any} └─── goto #11 6 ── %17 = builtin (isa)(%10, LoopCategory)::Bool └─── goto #8 if not %17 7 ── %19 = π (%10, LoopCategory) └─── goto #11 8 ── %21 = builtin (isa)(%10, SetCategory)::Bool └─── goto #10 if not %21 9 ── %23 = π (%10, SetCategory) │ %24 = %new(CrystalInfoFramework.DataContainer.CatPacket, 1, %23)::CatPacket └─── goto #11 10 ─ nothing::Nothing │ %27 = builtin Core.memorynew(Memory{Any}, 0)::Memory{Any} │ %28 = builtin Core.memoryrefnew(%27)::MemoryRef{Any} │ %29 = %new(Vector{Any}, %28, (0,))::Vector{Any} └─── goto #11 11 ┄ %31 = φ (#5 => true, #7 => false, #9 => false, #10 => true)::Bool │ %32 = φ (#5 => true, #7 => false, #9 => false, #10 => true)::Bool │ %33 = φ (#5 => %15, #7 => %19, #9 => %24, #10 => %29)::Union{CatPacket, LoopCategory, Vector{Any}} │ %34 = invoke DrelTools.find_namespace(__datablock::DynamicDDLmRC, "cell"::String)::String │ %35 = invoke DrelTools.get_category(__datablock::DynamicDDLmRC, "cell"::String, %34::String)::Union{Missing, CifCategory} │ %36 = builtin (isa)(%35, Missing)::Bool └─── goto #13 if not %36 12 ─ %38 = builtin Core.memorynew(Memory{Any}, 0)::Memory{Any} │ %39 = builtin Core.memoryrefnew(%38)::MemoryRef{Any} │ %40 = %new(Vector{Any}, %39, (0,))::Vector{Any} └─── goto #18 13 ─ %42 = builtin (isa)(%35, LoopCategory)::Bool └─── goto #15 if not %42 14 ─ %44 = π (%35, LoopCategory) └─── goto #18 15 ─ %46 = builtin (isa)(%35, SetCategory)::Bool └─── goto #17 if not %46 16 ─ %48 = π (%35, SetCategory) │ %49 = %new(CrystalInfoFramework.DataContainer.CatPacket, 1, %48)::CatPacket └─── goto #18 17 ─ nothing::Nothing │ %52 = builtin Core.memorynew(Memory{Any}, 0)::Memory{Any} │ %53 = builtin Core.memoryrefnew(%52)::MemoryRef{Any} │ %54 = %new(Vector{Any}, %53, (0,))::Vector{Any} └─── goto #18 18 ┄ %56 = φ (#12 => true, #14 => false, #16 => false, #17 => true)::Bool │ %57 = φ (#12 => false, #14 => false, #16 => true, #17 => false)::Bool │ %58 = φ (#12 => true, #14 => false, #16 => false, #17 => true)::Bool │ %59 = φ (#12 => false, #14 => false, #16 => true, #17 => false)::Bool │ %60 = φ (#12 => %40, #14 => %44, #16 => %49, #17 => %54)::Union{CatPacket, LoopCategory, Vector{Any}} │ %61 = invoke DrelTools.drel_property_access(__packet::CatPacket, "label"::String, __datablock::DynamicDDLmRC)::Any │ builtin Core.typeassert(%61, DrelTools.CaselessString)::CaselessString │ %63 = π (%61, CaselessString) │ %64 = invoke DrelTools.drel_property_access(__packet::CatPacket, "adp_type"::String, __datablock::DynamicDDLmRC)::Any │ builtin Core.typeassert(%64, String)::String │ %66 = π (%64, String) │ %67 = builtin (%66 === "Uani")::Bool └─── goto #45 if not %67 19 ─ goto #30 if not %31 20 ─ %70 = π (%33, Vector{Any}) │ %71 = intrinsic Base.sub_int(1, 1)::Int64 │ %72 = intrinsic Base.bitcast(UInt64, %71)::UInt64 │ %73 = builtin Base.getfield(%70, :size)::Tuple{Int64} │ %74 = $(Expr(:boundscheck, true))::Bool │ %75 = builtin Base.getfield(%73, 1, %74)::Int64 │ %76 = intrinsic Base.bitcast(UInt64, %75)::UInt64 │ %77 = intrinsic Base.ult_int(%72, %76)::Bool └─── goto #27 if not %77 21 ─ %79 = $(Expr(:boundscheck, false))::Bool └─── goto #25 if not %79 22 ─ %81 = intrinsic Base.sub_int(1, 1)::Int64 │ %82 = intrinsic Base.bitcast(Base.UInt, %81)::UInt64 │ %83 = builtin Base.getfield(%70, :size)::Tuple{Int64} │ %84 = $(Expr(:boundscheck, true))::Bool │ %85 = builtin Base.getfield(%83, 1, %84)::Int64 │ %86 = intrinsic Base.bitcast(Base.UInt, %85)::UInt64 │ %87 = intrinsic Base.ult_int(%82, %86)::Bool └─── goto #24 if not %87 23 ─ goto #25 24 ─ %90 = builtin Core.tuple(1)::Tuple{Int64} │ invoke Base.throw_boundserror(%70::Vector{Any}, %90::Tuple{Int64})::Union{} └─── unreachable 25 ┄ %93 = builtin Base.getfield(%70, :ref)::MemoryRef{Any} │ %94 = builtin Base.memoryrefnew(%93, 1, false)::MemoryRef{Any} │ %95 = builtin Base.memoryrefget(%94, :not_atomic, false)::Any └─── goto #26 26 ─ %97 = intrinsic Base.add_int(1, 1)::Int64 │ %98 = builtin Core.tuple(%95, %97)::Tuple{Any, Int64} └─── goto #28 27 ─ goto #28 28 ┄ %101 = φ (#26 => %98, #27 => Base.nothing)::Union{Nothing, Tuple{Any, Int64}} └─── goto #29 29 ─ goto #33 30 ─ %104 = builtin (isa)(%33, LoopCategory)::Bool └─── goto #32 if not %104 31 ─ %106 = π (%33, LoopCategory) │ %107 = invoke Base.iterate(%106::LoopCategory)::Union{Nothing, Tuple{Any, Int64}, Tuple{CatPacket, Tuple{Any, Any}}} └─── goto #33 32 ─ builtin Core.throw_methoderror(Base.iterate, %33)::Union{} └─── unreachable 33 ┄ %111 = φ (#29 => %101, #31 => %107)::Union{Nothing, Tuple{Any, Int64}, Tuple{CatPacket, Tuple{Any, Any}}} │ %112 = builtin (%111 === nothing)::Bool │ %113 = intrinsic Base.not_int(%112)::Bool └─── goto #44 if not %113 34 ┄ %115 = φ (#33 => %111, #43 => %135)::Any │ %116 = π (__datablock, DynamicDDLmRC) │ %117 = builtin Core.getfield(%115, 1)::Any │ %118 = builtin Core.getfield(%115, 2)::Any │ %119 = builtin (isa)(%117, Missing)::Bool └─── goto #36 if not %119 35 ─ goto #37 36 ─ %122 = dynamic DrelTools.drel_property_access(%117, "label", %116)::Any └─── goto #37 37 ┄ %124 = φ (#35 => $(QuoteNode(missing)), #36 => %122)::Any │ %125 = dynamic (%63 == %124)::Any └─── goto #42 if not %125 38 ─ %127 = π (__datablock, DynamicDDLmRC) │ %128 = builtin (isa)(%117, Missing)::Bool └─── goto #40 if not %128 39 ─ goto #41 40 ─ %131 = dynamic DrelTools.drel_property_access(%117, "matrix_u", %127)::Any └─── goto #41 41 ┄ %133 = φ (#39 => $(QuoteNode(missing)), #40 => %131)::Any └─── goto #44 42 ─ %135 = dynamic Base.iterate(%33, %118)::Any │ %136 = builtin (%135 === nothing)::Bool │ %137 = intrinsic Base.not_int(%136)::Bool └─── goto #44 if not %137 43 ─ goto #34 44 ┄ %140 = φ (#41 => %133, #42 => DrelTools.missing, #33 => DrelTools.missing)::Any └─── goto #87 45 ─ %142 = π (__datablock, DynamicDDLmRC) │ %143 = invoke DrelTools.drel_property_access(__packet::CatPacket, "adp_type"::String, %142::DynamicDDLmRC)::Any │ builtin Core.typeassert(%143, String)::String │ %145 = π (%143, String) │ %146 = builtin (%145 === "Bani")::Bool └─── goto #72 if not %146 46 ─ goto #57 if not %32 47 ─ %149 = π (%33, Vector{Any}) │ %150 = intrinsic Base.sub_int(1, 1)::Int64 │ %151 = intrinsic Base.bitcast(UInt64, %150)::UInt64 │ %152 = builtin Base.getfield(%149, :size)::Tuple{Int64} │ %153 = $(Expr(:boundscheck, true))::Bool │ %154 = builtin Base.getfield(%152, 1, %153)::Int64 │ %155 = intrinsic Base.bitcast(UInt64, %154)::UInt64 │ %156 = intrinsic Base.ult_int(%151, %155)::Bool └─── goto #54 if not %156 48 ─ %158 = $(Expr(:boundscheck, false))::Bool └─── goto #52 if not %158 49 ─ %160 = intrinsic Base.sub_int(1, 1)::Int64 │ %161 = intrinsic Base.bitcast(Base.UInt, %160)::UInt64 │ %162 = builtin Base.getfield(%149, :size)::Tuple{Int64} │ %163 = $(Expr(:boundscheck, true))::Bool │ %164 = builtin Base.getfield(%162, 1, %163)::Int64 │ %165 = intrinsic Base.bitcast(Base.UInt, %164)::UInt64 │ %166 = intrinsic Base.ult_int(%161, %165)::Bool └─── goto #51 if not %166 50 ─ goto #52 51 ─ %169 = builtin Core.tuple(1)::Tuple{Int64} │ invoke Base.throw_boundserror(%149::Vector{Any}, %169::Tuple{Int64})::Union{} └─── unreachable 52 ┄ %172 = builtin Base.getfield(%149, :ref)::MemoryRef{Any} │ %173 = builtin Base.memoryrefnew(%172, 1, false)::MemoryRef{Any} │ %174 = builtin Base.memoryrefget(%173, :not_atomic, false)::Any └─── goto #53 53 ─ %176 = intrinsic Base.add_int(1, 1)::Int64 │ %177 = builtin Core.tuple(%174, %176)::Tuple{Any, Int64} └─── goto #55 54 ─ goto #55 55 ┄ %180 = φ (#53 => %177, #54 => Base.nothing)::Union{Nothing, Tuple{Any, Int64}} └─── goto #56 56 ─ goto #60 57 ─ %183 = builtin (isa)(%33, LoopCategory)::Bool └─── goto #59 if not %183 58 ─ %185 = π (%33, LoopCategory) │ %186 = invoke Base.iterate(%185::LoopCategory)::Union{Nothing, Tuple{Any, Int64}, Tuple{CatPacket, Tuple{Any, Any}}} └─── goto #60 59 ─ builtin Core.throw_methoderror(Base.iterate, %33)::Union{} └─── unreachable 60 ┄ %190 = φ (#56 => %180, #58 => %186)::Union{Nothing, Tuple{Any, Int64}, Tuple{CatPacket, Tuple{Any, Any}}} │ %191 = builtin (%190 === nothing)::Bool │ %192 = intrinsic Base.not_int(%191)::Bool └─── goto #71 if not %192 61 ┄ %194 = φ (#60 => %190, #70 => %216)::Any │ %195 = π (__datablock, DynamicDDLmRC) │ %196 = builtin Core.getfield(%194, 1)::Any │ %197 = builtin Core.getfield(%194, 2)::Any │ %198 = builtin (isa)(%196, Missing)::Bool └─── goto #63 if not %198 62 ─ goto #64 63 ─ %201 = dynamic DrelTools.drel_property_access(%196, "label", %195)::Any └─── goto #64 64 ┄ %203 = φ (#62 => $(QuoteNode(missing)), #63 => %201)::Any │ %204 = dynamic (%63 == %203)::Any └─── goto #69 if not %204 65 ─ %206 = π (__datablock, DynamicDDLmRC) │ %207 = builtin (isa)(%196, Missing)::Bool └─── goto #67 if not %207 66 ─ goto #68 67 ─ %210 = dynamic DrelTools.drel_property_access(%196, "matrix_b", %206)::Any └─── goto #68 68 ┄ %212 = φ (#66 => $(QuoteNode(missing)), #67 => %210)::Any │ %213 = dynamic Base.broadcasted(DrelTools.:/, %212, 78.95683520871486)::Any │ %214 = dynamic Base.materialize(%213)::Any └─── goto #71 69 ─ %216 = dynamic Base.iterate(%33, %197)::Any │ %217 = builtin (%216 === nothing)::Bool │ %218 = intrinsic Base.not_int(%217)::Bool └─── goto #71 if not %218 70 ─ goto #61 71 ┄ %221 = φ (#68 => %214, #69 => DrelTools.missing, #60 => DrelTools.missing)::Any └─── goto #87 72 ─ %223 = π (__datablock, DynamicDDLmRC) │ %224 = invoke DrelTools.drel_property_access(__packet::CatPacket, "adp_type"::String, %223::DynamicDDLmRC)::Any │ builtin Core.typeassert(%224, String)::String │ %226 = π (%224, String) │ %227 = builtin (%226 === "Uiso")::Bool └─── goto #74 if not %227 73 ─ %229 = π (__datablock, DynamicDDLmRC) │ %230 = invoke DrelTools.drel_property_access(__packet::CatPacket, "u_iso_or_equiv"::String, %229::DynamicDDLmRC)::Any │ builtin Core.typeassert(%230, Float64)::Float64 │ %232 = π (%230, Float64) └─── goto #81 74 ─ %234 = π (__datablock, DynamicDDLmRC) │ %235 = invoke DrelTools.drel_property_access(__packet::CatPacket, "b_iso_or_equiv"::String, %234::DynamicDDLmRC)::Any │ builtin Core.typeassert(%235, Float64)::Float64 │ %237 = π (%235, Float64) │ %238 = $(Expr(:boundscheck, true))::Bool └─── goto #76 if not %238 75 ─ nothing::Nothing 76 ┄ %241 = intrinsic Base.div_float(%237, 78.95683520871486)::Float64 └─── goto #77 77 ─ goto #78 78 ─ goto #79 79 ─ goto #80 80 ─ nothing::Nothing 81 ┄ %247 = φ (#73 => %232, #80 => %241)::Float64 │ %248 = π (__datablock, DynamicDDLmRC) └─── goto #83 if not %56 82 ─ %250 = π (%60, Vector{Any}) │ %251 = invoke DrelTools.drel_property_access(%250::Vector{Any}, "convert_uiso_to_uij"::String, %248::DynamicDDLmRC)::Any └─── goto #86 83 ─ goto #85 if not %57 84 ─ %254 = π (%60, CatPacket) │ %255 = invoke DrelTools.drel_property_access(%254::CatPacket, "convert_uiso_to_uij"::String, %248::DynamicDDLmRC)::Any └─── goto #86 85 ─ nothing::Nothing │ %258 = π (%60, LoopCategory) │ %259 = invoke DrelTools.drel_property_access(%258::LoopCategory, "convert_uiso_to_uij"::String, %248::DynamicDDLmRC)::Any └─── goto #86 86 ┄ %261 = φ (#82 => %251, #84 => %255, #85 => %259)::Any └─── %262 = dynamic (%247 * %261)::Any 87 ┄ %263 = φ (#44 => %140, #71 => %221, #86 => %262)::Any │ %264 = π (__datablock, DynamicDDLmRC) └─── goto #89 if not %58 88 ─ %266 = π (%60, Vector{Any}) │ %267 = invoke DrelTools.drel_property_access(%266::Vector{Any}, "convert_uij_to_betaij"::String, %264::DynamicDDLmRC)::Any └─── goto #92 89 ─ goto #91 if not %59 90 ─ %270 = π (%60, CatPacket) │ %271 = invoke DrelTools.drel_property_access(%270::CatPacket, "convert_uij_to_betaij"::String, %264::DynamicDDLmRC)::Any └─── goto #92 91 ─ nothing::Nothing │ %274 = π (%60, LoopCategory) │ %275 = invoke DrelTools.drel_property_access(%274::LoopCategory, "convert_uij_to_betaij"::String, %264::DynamicDDLmRC)::Any └─── goto #92 92 ┄ %277 = φ (#88 => %267, #90 => %271, #91 => %275)::Any │ %278 = dynamic (%277 * %263)::Any │ %279 = dynamic (%278 * %277)::Any └─── return %279 ) => Any] Test Summary: | Total Time Test tensor beta | 0 11.4s Test Summary: | Pass Total Time Test value lookup | 1 1 2.9s Type specification too complex or unproductive, ignoring Test Summary: | Pass Total Time Test F_calc | 1 1 49.2s Category geom_bond Length 20 20×5 DataFrame Row │ site_symmetry_2 site_symmetry_1 distance atom_site_label_1 atom_site_label_2 │ Any Any Any CaselessString CaselessString ─────┼────────────────────────────────────────────────────────────────────────────────── 1 │ 1_555 1_555 1.31225 o1 c7 2 │ 1_555 1_555 1.31225 c7 o1 3 │ 1_555 1_555 1.24537 c7 o2 4 │ 1_555 1_555 1.46095 c7 c1 5 │ 1_555 1_555 1.24537 o2 c7 6 │ 1_555 1_555 1.46095 c1 c7 7 │ 1_555 1_555 1.41673 c1 c2 8 │ 1_555 1_555 1.39902 c1 c6 9 │ 1_555 1_555 1.41673 c2 c1 10 │ 1_555 1_555 1.355 c2 o3 11 │ 1_555 1_555 1.36943 c2 c3 12 │ 1_555 1_555 1.39902 c6 c1 13 │ 1_555 1_555 1.37664 c6 c5 14 │ 1_555 1_555 1.355 o3 c2 15 │ 1_555 1_555 1.36943 c3 c2 16 │ 1_555 1_555 1.39148 c3 c4 17 │ 1_555 1_555 1.37664 c5 c6 18 │ 1_555 1_555 1.41508 c5 c4 19 │ 1_555 1_555 1.39148 c4 c3 20 │ 1_555 1_555 1.41508 c4 c5 Any[1.3122488396121414, 1.3122488396121414, 1.2453667702306042, 1.4609474012083343, 1.2453667702306042, 1.4609474012083343, 1.41672573626104, 1.3990232592123757, 1.41672573626104, 1.3550046018539565, 1.3694290032383079, 1.3990232592123757, 1.3766354224369557, 1.3550046018539565, 1.3694290032383079, 1.3914783791734342, 1.3766354224369557, 1.4150766159179704, 1.3914783791734342, 1.4150766159179704] Test Summary: | Pass Total Time Test category methods | 1 1 1m45.7s Testing DrelTools tests passed Testing completed after 632.33s PkgEval succeeded after 860.36s