-
Notifications
You must be signed in to change notification settings - Fork 5
/
1.6.0-DEV-9392bbe347.log
709 lines (707 loc) · 39.1 KB
/
1.6.0-DEV-9392bbe347.log
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
Julia Version 1.6.0-DEV.1122
Commit 9392bbe347 (2020-10-03 14:15 UTC)
Platform Info:
OS: Linux (x86_64-pc-linux-gnu)
CPU: AMD EPYC 7502 32-Core Processor
WORD_SIZE: 64
LIBM: libopenlibm
LLVM: libLLVM-10.0.1 (ORCJIT, znver2)
Environment:
JULIA_DEPOT_PATH = ::/usr/local/share/julia
JULIA_NUM_THREADS = 2
Resolving package versions...
Installed SortingAlgorithms ──────────── v0.3.1
Installed ASE ────────────────────────── v0.5.1
Installed ArrayInterface ─────────────── v2.13.3
Installed Parsers ────────────────────── v1.0.10
Installed ExprTools ──────────────────── v0.1.2
Installed Requires ───────────────────── v1.1.0
Installed DiffRules ──────────────────── v1.0.1
Installed HTTP ───────────────────────── v0.8.19
Installed Missings ───────────────────── v0.4.4
Installed FunctionWrappers ───────────── v1.1.1
Installed VersionParsing ─────────────── v1.2.0
Installed ForwardDiff ────────────────── v0.10.12
Installed IterativeSolvers ───────────── v0.8.4
Installed CommonSubexpressions ───────── v0.3.0
Installed StaticArrays ───────────────── v0.12.4
Installed XML2_jll ───────────────────── v2.9.10+2
Installed TimeZones ──────────────────── v1.4.0
Installed MacroTools ─────────────────── v0.5.5
Installed JSON ───────────────────────── v0.21.1
Installed FillArrays ─────────────────── v0.9.6
Installed Libiconv_jll ───────────────── v1.16.0+6
Installed Calculus ───────────────────── v0.5.1
Installed JuLIP ──────────────────────── v0.8.2
Installed Compat ─────────────────────── v3.18.0
Installed EzXML ──────────────────────── v1.1.0
Installed StatsBase ──────────────────── v0.33.1
Installed CompatHelper ───────────────── v1.16.2
Installed MbedTLS ────────────────────── v1.0.2
Installed Reexport ───────────────────── v0.2.0
Installed NLSolversBase ──────────────── v7.7.1
Installed UnPack ─────────────────────── v1.0.2
Installed MbedTLS_jll ────────────────── v2.16.8+0
Installed Conda ──────────────────────── v1.4.1
Installed DataAPI ────────────────────── v1.3.0
Installed FiniteDiff ─────────────────── v2.7.0
Installed DataStructures ─────────────── v0.18.6
Installed Dierckx ────────────────────── v0.4.2
Installed NeighbourLists ─────────────── v0.5.0
Installed OrderedCollections ─────────── v1.3.1
Installed NaNMath ────────────────────── v0.3.4
Installed CompilerSupportLibraries_jll ─ v0.3.3+0
Installed DiffResults ────────────────── v1.0.2
Installed PyCall ─────────────────────── v1.92.1
Installed GitHub ─────────────────────── v5.1.7
Installed Zlib_jll ───────────────────── v1.2.11+16
Installed PositiveFactorizations ─────── v0.2.3
Installed Mocking ────────────────────── v0.7.1
Installed AlgebraicMultigrid ─────────── v0.3.0
Installed SpecialFunctions ───────────── v0.10.3
Installed RecipesBase ────────────────── v1.1.0
Installed BinaryProvider ─────────────── v0.5.10
Installed Optim ──────────────────────── v1.2.0
Installed IniFile ────────────────────── v0.5.0
Installed Parameters ─────────────────── v0.12.1
Installed OpenSpecFun_jll ────────────── v0.5.3+3
Installed LineSearches ───────────────── v7.1.0
Updating `~/.julia/environments/v1.6/Project.toml`
[51974c44] + ASE v0.5.1
Updating `~/.julia/environments/v1.6/Manifest.toml`
[51974c44] + ASE v0.5.1
[2169fc97] + AlgebraicMultigrid v0.3.0
[4fba245c] + ArrayInterface v2.13.3
[b99e7846] + BinaryProvider v0.5.10
[49dc2e85] + Calculus v0.5.1
[bbf7d656] + CommonSubexpressions v0.3.0
[34da2185] + Compat v3.18.0
[aa819f21] + CompatHelper v1.16.2
[e66e0078] + CompilerSupportLibraries_jll v0.3.3+0
[8f4d0f93] + Conda v1.4.1
[9a962f9c] + DataAPI v1.3.0
[864edb3b] + DataStructures v0.18.6
[39dd38d3] + Dierckx v0.4.2
[163ba53b] + DiffResults v1.0.2
[b552c78f] + DiffRules v1.0.1
[e2ba6199] + ExprTools v0.1.2
[8f5d6c58] + EzXML v1.1.0
[1a297f60] + FillArrays v0.9.6
[6a86dc24] + FiniteDiff v2.7.0
[f6369f11] + ForwardDiff v0.10.12
[069b7b12] + FunctionWrappers v1.1.1
[bc5e4493] + GitHub v5.1.7
[cd3eb016] + HTTP v0.8.19
[83e8ac13] + IniFile v0.5.0
[42fd0dbc] + IterativeSolvers v0.8.4
[682c06a0] + JSON v0.21.1
[945c410c] + JuLIP v0.8.2
[94ce4f54] + Libiconv_jll v1.16.0+6
[d3d80556] + LineSearches v7.1.0
[1914dd2f] + MacroTools v0.5.5
[739be429] + MbedTLS v1.0.2
[c8ffd9c3] + MbedTLS_jll v2.16.8+0
[e1d29d7a] + Missings v0.4.4
[78c3b35d] + Mocking v0.7.1
[d41bc354] + NLSolversBase v7.7.1
[77ba4419] + NaNMath v0.3.4
[2fcf5ba9] + NeighbourLists v0.5.0
[efe28fd5] + OpenSpecFun_jll v0.5.3+3
[429524aa] + Optim v1.2.0
[bac558e1] + OrderedCollections v1.3.1
[d96e819e] + Parameters v0.12.1
[69de0a69] + Parsers v1.0.10
[85a6dd25] + PositiveFactorizations v0.2.3
[438e738f] + PyCall v1.92.1
[3cdcf5f2] + RecipesBase v1.1.0
[189a3867] + Reexport v0.2.0
[ae029012] + Requires v1.1.0
[a2af1166] + SortingAlgorithms v0.3.1
[276daf66] + SpecialFunctions v0.10.3
[90137ffa] + StaticArrays v0.12.4
[2913bbd2] + StatsBase v0.33.1
[f269a46b] + TimeZones v1.4.0
[3a884ed6] + UnPack v1.0.2
[81def892] + VersionParsing v1.2.0
[02c8fc9c] + XML2_jll v2.9.10+2
[83775a58] + Zlib_jll v1.2.11+16
[56f22d72] + Artifacts
[2a0f44e3] + Base64
[ade2ca70] + Dates
[8bb1440f] + DelimitedFiles
[8ba89e20] + Distributed
[b77e0a4c] + InteractiveUtils
[76f85450] + LibGit2
[8f399da3] + Libdl
[37e2e46d] + LinearAlgebra
[56ddb016] + Logging
[d6f4376e] + Markdown
[a63ad114] + Mmap
[44cfe95a] + Pkg
[de0858da] + Printf
[3fa0cd96] + REPL
[9a3f8284] + Random
[ea8e919c] + SHA
[9e88b42a] + Serialization
[1a1011a3] + SharedArrays
[6462fe0b] + Sockets
[2f01184e] + SparseArrays
[10745b16] + Statistics
[4607b0f0] + SuiteSparse
[fa267f1f] + TOML
[8dfed614] + Test
[cf7118a7] + UUIDs
[4ec0a83e] + Unicode
Building Dierckx ──→ `~/.julia/scratchspaces/44cfe95a-1eb2-52ea-b672-e2afdf69b78f/956bfe5c4f9b794545f6527424fc0294cc5decbe/build.log`
Building TimeZones → `~/.julia/scratchspaces/44cfe95a-1eb2-52ea-b672-e2afdf69b78f/2c48caca8f3912857973590a9757e1f86cbbff81/build.log`
Building Conda ────→ `~/.julia/scratchspaces/44cfe95a-1eb2-52ea-b672-e2afdf69b78f/7a58bb32ce5d85f8bf7559aa7c2842f9aecf52fc/build.log`
Building PyCall ───→ `~/.julia/scratchspaces/44cfe95a-1eb2-52ea-b672-e2afdf69b78f/b6dff5fa725eff4f775f472acd86756d6e31fb02/build.log`
Building ASE ──────→ `~/.julia/scratchspaces/44cfe95a-1eb2-52ea-b672-e2afdf69b78f/6ec49ba1888d4748bca4472ff8f1ea424db6777f/build.log`
Testing ASE
Status `/tmp/jl_8NA762/Project.toml`
[51974c44] ASE v0.5.1
[945c410c] JuLIP v0.8.2
[2fcf5ba9] NeighbourLists v0.5.0
[d96e819e] Parameters v0.12.1
[438e738f] PyCall v1.92.1
[189a3867] Reexport v0.2.0
[37e2e46d] LinearAlgebra
[8dfed614] Test
Status `/tmp/jl_8NA762/Manifest.toml`
[51974c44] ASE v0.5.1
[2169fc97] AlgebraicMultigrid v0.3.0
[4fba245c] ArrayInterface v2.13.3
[b99e7846] BinaryProvider v0.5.10
[49dc2e85] Calculus v0.5.1
[bbf7d656] CommonSubexpressions v0.3.0
[34da2185] Compat v3.18.0
[aa819f21] CompatHelper v1.16.2
[e66e0078] CompilerSupportLibraries_jll v0.3.3+0
[8f4d0f93] Conda v1.4.1
[9a962f9c] DataAPI v1.3.0
[864edb3b] DataStructures v0.18.6
[39dd38d3] Dierckx v0.4.2
[163ba53b] DiffResults v1.0.2
[b552c78f] DiffRules v1.0.1
[e2ba6199] ExprTools v0.1.2
[8f5d6c58] EzXML v1.1.0
[1a297f60] FillArrays v0.9.6
[6a86dc24] FiniteDiff v2.7.0
[f6369f11] ForwardDiff v0.10.12
[069b7b12] FunctionWrappers v1.1.1
[bc5e4493] GitHub v5.1.7
[cd3eb016] HTTP v0.8.19
[83e8ac13] IniFile v0.5.0
[42fd0dbc] IterativeSolvers v0.8.4
[682c06a0] JSON v0.21.1
[945c410c] JuLIP v0.8.2
[94ce4f54] Libiconv_jll v1.16.0+6
[d3d80556] LineSearches v7.1.0
[1914dd2f] MacroTools v0.5.5
[739be429] MbedTLS v1.0.2
[c8ffd9c3] MbedTLS_jll v2.16.8+0
[e1d29d7a] Missings v0.4.4
[78c3b35d] Mocking v0.7.1
[d41bc354] NLSolversBase v7.7.1
[77ba4419] NaNMath v0.3.4
[2fcf5ba9] NeighbourLists v0.5.0
[efe28fd5] OpenSpecFun_jll v0.5.3+3
[429524aa] Optim v1.2.0
[bac558e1] OrderedCollections v1.3.1
[d96e819e] Parameters v0.12.1
[69de0a69] Parsers v1.0.10
[85a6dd25] PositiveFactorizations v0.2.3
[438e738f] PyCall v1.92.1
[3cdcf5f2] RecipesBase v1.1.0
[189a3867] Reexport v0.2.0
[ae029012] Requires v1.1.0
[a2af1166] SortingAlgorithms v0.3.1
[276daf66] SpecialFunctions v0.10.3
[90137ffa] StaticArrays v0.12.4
[2913bbd2] StatsBase v0.33.1
[f269a46b] TimeZones v1.4.0
[3a884ed6] UnPack v1.0.2
[81def892] VersionParsing v1.2.0
[02c8fc9c] XML2_jll v2.9.10+2
[83775a58] Zlib_jll v1.2.11+16
[56f22d72] Artifacts
[2a0f44e3] Base64
[ade2ca70] Dates
[8bb1440f] DelimitedFiles
[8ba89e20] Distributed
[b77e0a4c] InteractiveUtils
[76f85450] LibGit2
[8f399da3] Libdl
[37e2e46d] LinearAlgebra
[56ddb016] Logging
[d6f4376e] Markdown
[a63ad114] Mmap
[44cfe95a] Pkg
[de0858da] Printf
[3fa0cd96] REPL
[9a3f8284] Random
[ea8e919c] SHA
[9e88b42a] Serialization
[1a1011a3] SharedArrays
[6462fe0b] Sockets
[2f01184e] SparseArrays
[10745b16] Statistics
[4607b0f0] SuiteSparse
[fa267f1f] TOML
[8dfed614] Test
[cf7118a7] UUIDs
[4ec0a83e] Unicode
Testing Running tests...
≡≡≡≡≡≡≡≡≡≡≡≡≡≡≡≡≡≡
Testing ASE.jl
≡≡≡≡≡≡≡≡≡≡≡≡≡≡≡≡≡≡
================
Misc ASE Tests
================
Check that the cubic unit cell for Al is reproduced correctly
Test Passed
---------------------------------------
Check neighbourlist without periodicity
---------------------------------------
[ Info: ... assemble neighbour list ...
[ Info: ... check the bond-iterator ...
check that no false bonds have been found
Test Passed
check that all bonds have been found
Test Passed
... check the site iterator ...
Test Passed
Test Passed
testing read and write
Test Passed
Conversion between JuLIP.Atoms and ASEAtoms
cell(at2) = [0.0 2.715 2.715; 2.715 0.0 2.715; 2.715 2.715 0.0]
Test Passed
Conversion between JuLIP.Atoms and ASEAtoms, Multi-species
cell(at2) = [0.0 6.074999999999999 6.074999999999999; 6.074999999999999 0.0 6.074999999999999; 6.074999999999999 6.074999999999999 0.0]
Test Passed
Test Direct use of ASECalculator
energy(calc, at) = 1.0744671861531554
maximum(norm.(forces(calc, at))) = 0.07838541611090859
Test Passed
Test Passed
===============================
JuLIP vs ASE Calculator Tests
===============================
[ Info: These tests to compare JuLIP vs ASE implementations of some potentials
Compare JuLIP vs ASE: EMT
[ Info: Test JuLIP vs ASE EMT implementation
energy: ┌ Warning: `a::StaticArray + b::Number` is deprecated, use `a .+ b` instead.
│ caller = position_to_cell_index at cell_list.jl:48 [inlined]
└ @ Core ~/.julia/packages/NeighbourLists/mW4WV/src/cell_list.jl:48
┌ Warning: `a::StaticArray + b::Number` is deprecated, use `a .+ b` instead.
│ caller = position_to_cell_index at cell_list.jl:48 [inlined]
└ @ Core ~/.julia/packages/NeighbourLists/mW4WV/src/cell_list.jl:48
┌ Warning: `a::StaticArray - b::Number` is deprecated, use `a .- b` instead.
│ caller = _find_neighbours_!(i::Int64, clist::NeighbourLists.CellList{Float64, Int32}, ns_vec::StaticArrays.SVector{3, Int32}, bins::StaticArrays.SMatrix{3, 3, Float64, 9}, xyz_range::CartesianIndices{3, Tuple{UnitRange{Int64}, UnitRange{Int64}, UnitRange{Int64}}}, first::Vector{Int32}, secnd::Vector{Int32}, shift::Vector{StaticArrays.SVector{3, Int32}}) at cell_list.jl:235
└ @ NeighbourLists ~/.julia/packages/NeighbourLists/mW4WV/src/cell_list.jl:235
┌ Warning: `a::StaticArray + b::Number` is deprecated, use `a .+ b` instead.
│ caller = position_to_cell_index at cell_list.jl:48 [inlined]
└ @ Core ~/.julia/packages/NeighbourLists/mW4WV/src/cell_list.jl:48
┌ Warning: `a::StaticArray - b::Number` is deprecated, use `a .- b` instead.
│ caller = _find_neighbours_!(i::Int64, clist::NeighbourLists.CellList{Float64, Int32}, ns_vec::StaticArrays.SVector{3, Int32}, bins::StaticArrays.SMatrix{3, 3, Float64, 9}, xyz_range::CartesianIndices{3, Tuple{UnitRange{Int64}, UnitRange{Int64}, UnitRange{Int64}}}, first::Vector{Int32}, secnd::Vector{Int32}, shift::Vector{StaticArrays.SVector{3, Int32}}) at cell_list.jl:266
└ @ NeighbourLists ~/.julia/packages/NeighbourLists/mW4WV/src/cell_list.jl:266
JuLIP vs ASE: Error During Test at /home/pkgeval/.julia/packages/ASE/GfCjR/test/test_asevsjulip.jl:15
Test threw exception
Expression: abs(energy(emt, at) - energy(pyemt, at)) < 1.0e-10
Module IR does not contain specified entry function
Stacktrace:
[1] assume
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:9 [inlined]
[2] macro expansion
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:107 [inlined]
[3] do_ccall
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:97 [inlined]
[4] FunctionWrapper
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:116 [inlined]
[5] evaluate!
@ ~/.julia/packages/JuLIP/WO5HB/src/analyticpotential.jl:114 [inlined]
[6] evaluate(V::JuLIP.Potentials.WrappedPairPotential, r::Float64)
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/Potentials.jl:87
[7] WrappedPairPotential
@ ~/.julia/packages/JuLIP/WO5HB/src/potentials_base.jl:52 [inlined]
[8] evaluate!(tmp::NamedTuple{(:R, :Z), Tuple{Vector{StaticArrays.SVector{3, Float64}}, Vector{Int16}}}, emt::EMT, 𝐑::SubArray{StaticArrays.SVector{3, Float64}, 1, Vector{StaticArrays.SVector{3, Float64}}, Tuple{UnitRange{Int64}}, true}, 𝐙::SubArray{Int16, 1, Vector{Int16}, Tuple{UnitRange{Int64}}, true}, z0::Int16)
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/emt.jl:96
[9] energy!(tmp::NamedTuple{(:R, :Z), Tuple{Vector{StaticArrays.SVector{3, Float64}}, Vector{Int16}}}, calc::EMT, at::Atoms{Float64}; domain::UnitRange{Int64})
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:83
[10] energy!
@ ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:79 [inlined]
[11] #energy#87
@ ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:67 [inlined]
[12] energy(V::EMT, at::Atoms{Float64})
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:67
[13] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/test_asevsjulip.jl:15
[14] include(fname::String)
@ Base.MainInclude ./client.jl:444
[15] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:10
[16] top-level scope
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Test/src/Test.jl:1113
[17] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:10
[18] top-level scope
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Test/src/Test.jl:1113
[19] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:8
Error During Test at /home/pkgeval/.julia/packages/ASE/GfCjR/test/test_asevsjulip.jl:15
Test threw exception
Expression: abs(energy(emt, at) - energy(pyemt, at)) < 1.0e-10
Module IR does not contain specified entry function
Stacktrace:
[1] assume
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:9 [inlined]
[2] macro expansion
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:107 [inlined]
[3] do_ccall
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:97 [inlined]
[4] FunctionWrapper
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:116 [inlined]
[5] evaluate!
@ ~/.julia/packages/JuLIP/WO5HB/src/analyticpotential.jl:114 [inlined]
[6] evaluate(V::JuLIP.Potentials.WrappedPairPotential, r::Float64)
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/Potentials.jl:87
[7] WrappedPairPotential
@ ~/.julia/packages/JuLIP/WO5HB/src/potentials_base.jl:52 [inlined]
[8] evaluate!(tmp::NamedTuple{(:R, :Z), Tuple{Vector{StaticArrays.SVector{3, Float64}}, Vector{Int16}}}, emt::EMT, 𝐑::SubArray{StaticArrays.SVector{3, Float64}, 1, Vector{StaticArrays.SVector{3, Float64}}, Tuple{UnitRange{Int64}}, true}, 𝐙::SubArray{Int16, 1, Vector{Int16}, Tuple{UnitRange{Int64}}, true}, z0::Int16)
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/emt.jl:96
[9] energy!(tmp::NamedTuple{(:R, :Z), Tuple{Vector{StaticArrays.SVector{3, Float64}}, Vector{Int16}}}, calc::EMT, at::Atoms{Float64}; domain::UnitRange{Int64})
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:83
[10] energy!
@ ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:79 [inlined]
[11] #energy#87
@ ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:67 [inlined]
[12] energy(V::EMT, at::Atoms{Float64})
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:67
[13] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/test_asevsjulip.jl:15
[14] include(fname::String)
@ Base.MainInclude ./client.jl:444
[15] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:10
[16] top-level scope
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Test/src/Test.jl:1113
[17] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:10
[18] top-level scope
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Test/src/Test.jl:1113
[19] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:8
forces: JuLIP vs ASE: Error During Test at /home/pkgeval/.julia/packages/ASE/GfCjR/test/test_asevsjulip.jl:17
Test threw exception
Expression: norm(forces(pyemt, at) - forces(emt, at), Inf) < 1.0e-10
Module IR does not contain specified entry function
Stacktrace:
[1] assume
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:9 [inlined]
[2] macro expansion
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:107 [inlined]
[3] do_ccall
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:97 [inlined]
[4] FunctionWrapper
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:116 [inlined]
[5] evaluate!
@ ~/.julia/packages/JuLIP/WO5HB/src/analyticpotential.jl:114 [inlined]
[6] evaluate(V::JuLIP.Potentials.WrappedPairPotential, r::Float64)
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/Potentials.jl:87
[7] WrappedPairPotential
@ ~/.julia/packages/JuLIP/WO5HB/src/potentials_base.jl:52 [inlined]
[8] evaluate_d!(dEs::Vector{StaticArrays.SVector{3, Float64}}, tmp::NamedTuple{(:dV, :R, :Z), Tuple{Vector{StaticArrays.SVector{3, Float64}}, Vector{StaticArrays.SVector{3, Float64}}, Vector{Int16}}}, emt::EMT, 𝐑::SubArray{StaticArrays.SVector{3, Float64}, 1, Vector{StaticArrays.SVector{3, Float64}}, Tuple{UnitRange{Int64}}, true}, 𝐙::SubArray{Int16, 1, Vector{Int16}, Tuple{UnitRange{Int64}}, true}, z0::Int16)
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/emt.jl:109
[9] forces!(frc::Vector{StaticArrays.SVector{3, Float64}}, tmp::NamedTuple{(:dV, :R, :Z), Tuple{Vector{StaticArrays.SVector{3, Float64}}, Vector{StaticArrays.SVector{3, Float64}}, Vector{Int16}}}, calc::EMT, at::Atoms{Float64}; domain::UnitRange{Int64}, reset::Bool)
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:94
[10] forces!
@ ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:90 [inlined]
[11] forces(V::EMT, at::Atoms{Float64}; kwargs::Base.Iterators.Pairs{Union{}, Union{}, Tuple{}, NamedTuple{(), Tuple{}}})
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:73
[12] forces(V::EMT, at::Atoms{Float64})
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:73
[13] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/test_asevsjulip.jl:17
[14] include(fname::String)
@ Base.MainInclude ./client.jl:444
[15] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:10
[16] top-level scope
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Test/src/Test.jl:1113
[17] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:10
[18] top-level scope
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Test/src/Test.jl:1113
[19] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:8
Error During Test at /home/pkgeval/.julia/packages/ASE/GfCjR/test/test_asevsjulip.jl:17
Test threw exception
Expression: norm(forces(pyemt, at) - forces(emt, at), Inf) < 1.0e-10
Module IR does not contain specified entry function
Stacktrace:
[1] assume
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:9 [inlined]
[2] macro expansion
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:107 [inlined]
[3] do_ccall
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:97 [inlined]
[4] FunctionWrapper
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:116 [inlined]
[5] evaluate!
@ ~/.julia/packages/JuLIP/WO5HB/src/analyticpotential.jl:114 [inlined]
[6] evaluate(V::JuLIP.Potentials.WrappedPairPotential, r::Float64)
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/Potentials.jl:87
[7] WrappedPairPotential
@ ~/.julia/packages/JuLIP/WO5HB/src/potentials_base.jl:52 [inlined]
[8] evaluate_d!(dEs::Vector{StaticArrays.SVector{3, Float64}}, tmp::NamedTuple{(:dV, :R, :Z), Tuple{Vector{StaticArrays.SVector{3, Float64}}, Vector{StaticArrays.SVector{3, Float64}}, Vector{Int16}}}, emt::EMT, 𝐑::SubArray{StaticArrays.SVector{3, Float64}, 1, Vector{StaticArrays.SVector{3, Float64}}, Tuple{UnitRange{Int64}}, true}, 𝐙::SubArray{Int16, 1, Vector{Int16}, Tuple{UnitRange{Int64}}, true}, z0::Int16)
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/emt.jl:109
[9] forces!(frc::Vector{StaticArrays.SVector{3, Float64}}, tmp::NamedTuple{(:dV, :R, :Z), Tuple{Vector{StaticArrays.SVector{3, Float64}}, Vector{StaticArrays.SVector{3, Float64}}, Vector{Int16}}}, calc::EMT, at::Atoms{Float64}; domain::UnitRange{Int64}, reset::Bool)
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:94
[10] forces!
@ ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:90 [inlined]
[11] forces(V::EMT, at::Atoms{Float64}; kwargs::Base.Iterators.Pairs{Union{}, Union{}, Tuple{}, NamedTuple{(), Tuple{}}})
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:73
[12] forces(V::EMT, at::Atoms{Float64})
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:73
[13] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/test_asevsjulip.jl:17
[14] include(fname::String)
@ Base.MainInclude ./client.jl:444
[15] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:10
[16] top-level scope
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Test/src/Test.jl:1113
[17] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:10
[18] top-level scope
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Test/src/Test.jl:1113
[19] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:8
Compare JuLIP vs ASE: EMT - Multi-species
unique(chemical_symbols(at)) = [:Cu, :Al]
[ Info: Test JuLIP vs ASE EMT implementation
energy: JuLIP vs ASE: Error During Test at /home/pkgeval/.julia/packages/ASE/GfCjR/test/test_asevsjulip.jl:32
Test threw exception
Expression: abs(energy(emt, at) - energy(pyemt, at)) < 1.0e-10
Module IR does not contain specified entry function
Stacktrace:
[1] assume
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:9 [inlined]
[2] macro expansion
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:107 [inlined]
[3] do_ccall
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:97 [inlined]
[4] FunctionWrapper
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:116 [inlined]
[5] evaluate!
@ ~/.julia/packages/JuLIP/WO5HB/src/analyticpotential.jl:114 [inlined]
[6] evaluate(V::JuLIP.Potentials.WrappedPairPotential, r::Float64)
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/Potentials.jl:87
[7] WrappedPairPotential
@ ~/.julia/packages/JuLIP/WO5HB/src/potentials_base.jl:52 [inlined]
[8] evaluate!(tmp::NamedTuple{(:R, :Z), Tuple{Vector{StaticArrays.SVector{3, Float64}}, Vector{Int16}}}, emt::EMT, 𝐑::SubArray{StaticArrays.SVector{3, Float64}, 1, Vector{StaticArrays.SVector{3, Float64}}, Tuple{UnitRange{Int64}}, true}, 𝐙::SubArray{Int16, 1, Vector{Int16}, Tuple{UnitRange{Int64}}, true}, z0::Int16)
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/emt.jl:96
[9] energy!(tmp::NamedTuple{(:R, :Z), Tuple{Vector{StaticArrays.SVector{3, Float64}}, Vector{Int16}}}, calc::EMT, at::Atoms{Float64}; domain::UnitRange{Int64})
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:83
[10] energy!
@ ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:79 [inlined]
[11] #energy#87
@ ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:67 [inlined]
[12] energy(V::EMT, at::Atoms{Float64})
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:67
[13] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/test_asevsjulip.jl:32
[14] include(fname::String)
@ Base.MainInclude ./client.jl:444
[15] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:10
[16] top-level scope
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Test/src/Test.jl:1113
[17] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:10
[18] top-level scope
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Test/src/Test.jl:1113
[19] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:8
Error During Test at /home/pkgeval/.julia/packages/ASE/GfCjR/test/test_asevsjulip.jl:32
Test threw exception
Expression: abs(energy(emt, at) - energy(pyemt, at)) < 1.0e-10
Module IR does not contain specified entry function
Stacktrace:
[1] assume
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:9 [inlined]
[2] macro expansion
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:107 [inlined]
[3] do_ccall
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:97 [inlined]
[4] FunctionWrapper
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:116 [inlined]
[5] evaluate!
@ ~/.julia/packages/JuLIP/WO5HB/src/analyticpotential.jl:114 [inlined]
[6] evaluate(V::JuLIP.Potentials.WrappedPairPotential, r::Float64)
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/Potentials.jl:87
[7] WrappedPairPotential
@ ~/.julia/packages/JuLIP/WO5HB/src/potentials_base.jl:52 [inlined]
[8] evaluate!(tmp::NamedTuple{(:R, :Z), Tuple{Vector{StaticArrays.SVector{3, Float64}}, Vector{Int16}}}, emt::EMT, 𝐑::SubArray{StaticArrays.SVector{3, Float64}, 1, Vector{StaticArrays.SVector{3, Float64}}, Tuple{UnitRange{Int64}}, true}, 𝐙::SubArray{Int16, 1, Vector{Int16}, Tuple{UnitRange{Int64}}, true}, z0::Int16)
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/emt.jl:96
[9] energy!(tmp::NamedTuple{(:R, :Z), Tuple{Vector{StaticArrays.SVector{3, Float64}}, Vector{Int16}}}, calc::EMT, at::Atoms{Float64}; domain::UnitRange{Int64})
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:83
[10] energy!
@ ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:79 [inlined]
[11] #energy#87
@ ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:67 [inlined]
[12] energy(V::EMT, at::Atoms{Float64})
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:67
[13] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/test_asevsjulip.jl:32
[14] include(fname::String)
@ Base.MainInclude ./client.jl:444
[15] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:10
[16] top-level scope
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Test/src/Test.jl:1113
[17] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:10
[18] top-level scope
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Test/src/Test.jl:1113
[19] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:8
forces: JuLIP vs ASE: Error During Test at /home/pkgeval/.julia/packages/ASE/GfCjR/test/test_asevsjulip.jl:34
Test threw exception
Expression: norm(forces(pyemt, at) - forces(emt, at), Inf) < 1.0e-10
Module IR does not contain specified entry function
Stacktrace:
[1] assume
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:9 [inlined]
[2] macro expansion
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:107 [inlined]
[3] do_ccall
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:97 [inlined]
[4] FunctionWrapper
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:116 [inlined]
[5] evaluate!
@ ~/.julia/packages/JuLIP/WO5HB/src/analyticpotential.jl:114 [inlined]
[6] evaluate(V::JuLIP.Potentials.WrappedPairPotential, r::Float64)
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/Potentials.jl:87
[7] WrappedPairPotential
@ ~/.julia/packages/JuLIP/WO5HB/src/potentials_base.jl:52 [inlined]
[8] evaluate_d!(dEs::Vector{StaticArrays.SVector{3, Float64}}, tmp::NamedTuple{(:dV, :R, :Z), Tuple{Vector{StaticArrays.SVector{3, Float64}}, Vector{StaticArrays.SVector{3, Float64}}, Vector{Int16}}}, emt::EMT, 𝐑::SubArray{StaticArrays.SVector{3, Float64}, 1, Vector{StaticArrays.SVector{3, Float64}}, Tuple{UnitRange{Int64}}, true}, 𝐙::SubArray{Int16, 1, Vector{Int16}, Tuple{UnitRange{Int64}}, true}, z0::Int16)
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/emt.jl:109
[9] forces!(frc::Vector{StaticArrays.SVector{3, Float64}}, tmp::NamedTuple{(:dV, :R, :Z), Tuple{Vector{StaticArrays.SVector{3, Float64}}, Vector{StaticArrays.SVector{3, Float64}}, Vector{Int16}}}, calc::EMT, at::Atoms{Float64}; domain::UnitRange{Int64}, reset::Bool)
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:94
[10] forces!
@ ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:90 [inlined]
[11] forces(V::EMT, at::Atoms{Float64}; kwargs::Base.Iterators.Pairs{Union{}, Union{}, Tuple{}, NamedTuple{(), Tuple{}}})
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:73
[12] forces(V::EMT, at::Atoms{Float64})
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:73
[13] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/test_asevsjulip.jl:34
[14] include(fname::String)
@ Base.MainInclude ./client.jl:444
[15] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:10
[16] top-level scope
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Test/src/Test.jl:1113
[17] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:10
[18] top-level scope
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Test/src/Test.jl:1113
[19] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:8
Error During Test at /home/pkgeval/.julia/packages/ASE/GfCjR/test/test_asevsjulip.jl:34
Test threw exception
Expression: norm(forces(pyemt, at) - forces(emt, at), Inf) < 1.0e-10
Module IR does not contain specified entry function
Stacktrace:
[1] assume
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:9 [inlined]
[2] macro expansion
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:107 [inlined]
[3] do_ccall
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:97 [inlined]
[4] FunctionWrapper
@ ~/.julia/packages/FunctionWrappers/OAZAk/src/FunctionWrappers.jl:116 [inlined]
[5] evaluate!
@ ~/.julia/packages/JuLIP/WO5HB/src/analyticpotential.jl:114 [inlined]
[6] evaluate(V::JuLIP.Potentials.WrappedPairPotential, r::Float64)
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/Potentials.jl:87
[7] WrappedPairPotential
@ ~/.julia/packages/JuLIP/WO5HB/src/potentials_base.jl:52 [inlined]
[8] evaluate_d!(dEs::Vector{StaticArrays.SVector{3, Float64}}, tmp::NamedTuple{(:dV, :R, :Z), Tuple{Vector{StaticArrays.SVector{3, Float64}}, Vector{StaticArrays.SVector{3, Float64}}, Vector{Int16}}}, emt::EMT, 𝐑::SubArray{StaticArrays.SVector{3, Float64}, 1, Vector{StaticArrays.SVector{3, Float64}}, Tuple{UnitRange{Int64}}, true}, 𝐙::SubArray{Int16, 1, Vector{Int16}, Tuple{UnitRange{Int64}}, true}, z0::Int16)
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/emt.jl:109
[9] forces!(frc::Vector{StaticArrays.SVector{3, Float64}}, tmp::NamedTuple{(:dV, :R, :Z), Tuple{Vector{StaticArrays.SVector{3, Float64}}, Vector{StaticArrays.SVector{3, Float64}}, Vector{Int16}}}, calc::EMT, at::Atoms{Float64}; domain::UnitRange{Int64}, reset::Bool)
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:94
[10] forces!
@ ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:90 [inlined]
[11] forces(V::EMT, at::Atoms{Float64}; kwargs::Base.Iterators.Pairs{Union{}, Union{}, Tuple{}, NamedTuple{(), Tuple{}}})
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:73
[12] forces(V::EMT, at::Atoms{Float64})
@ JuLIP.Potentials ~/.julia/packages/JuLIP/WO5HB/src/multi.jl:73
[13] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/test_asevsjulip.jl:34
[14] include(fname::String)
@ Base.MainInclude ./client.jl:444
[15] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:10
[16] top-level scope
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Test/src/Test.jl:1113
[17] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:10
[18] top-level scope
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Test/src/Test.jl:1113
[19] top-level scope
@ ~/.julia/packages/ASE/GfCjR/test/runtests.jl:8
Compare JuLIP vs ASE: EAM
[ Info: Download an Example EAM potential
% Total % Received % Xferd Average Speed Time Time Time Current
Dload Upload Total Spent Left Speed
0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 64 9082k 64 5856k 0 0 13.6M 0 --:--:-- --:--:-- --:--:-- 13.5M100 9082k 100 9082k 0 0 19.0M 0 --:--:-- --:--:-- --:--:-- 19.0M
[ Info: Generate the ASE potential
[ Info: Generate low-, med-, high-accuracy JuLIP potential
[ Info: Test 1
Low Accuracy energy error:0.019154914690019537; Test Passed
Medium Accuracy energy error:-0.0050301694990103575; Test Passed
High Accuracy energy error:-0.0003584570338504094; Test Passed
[ Info: Test 2
Low Accuracy energy error:0.02002142538074575; Test Passed
Medium Accuracy energy error:-0.005438567739948873; Test Passed
High Accuracy energy error:-0.0004839384496593101; Test Passed
Compare JuLIP vs Quippy: SW
┌ Warning: Assignment to `at` in soft scope is ambiguous because a global variable by the same name exists: `at` will be treated as a new local. Disambiguate by using `local at` to suppress this warning or `global at` to assign to the existing global variable.
└ @ ~/.julia/packages/ASE/GfCjR/test/test_asevsjulip.jl:85
[ Info: quippy was not found
Test Summary: | Pass Error Total
ASE | 16 4 20
Atoms | 8 8
Calculators | 2 2
JuLIP vs ASE | 6 4 10
ERROR: LoadError: Some tests did not pass: 16 passed, 0 failed, 4 errored, 0 broken.
in expression starting at /home/pkgeval/.julia/packages/ASE/GfCjR/test/runtests.jl:7
ERROR: Package ASE errored during testing
Stacktrace:
[1] pkgerror(msg::String)
@ Pkg.Types /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Pkg/src/Types.jl:52
[2] test(ctx::Pkg.Types.Context, pkgs::Vector{Pkg.Types.PackageSpec}; coverage::Bool, julia_args::Cmd, test_args::Cmd, test_fn::Nothing)
@ Pkg.Operations /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Pkg/src/Operations.jl:1609
[3] test(ctx::Pkg.Types.Context, pkgs::Vector{Pkg.Types.PackageSpec}; coverage::Bool, test_fn::Nothing, julia_args::Cmd, test_args::Cmd, kwargs::Base.Iterators.Pairs{Union{}, Union{}, Tuple{}, NamedTuple{(), Tuple{}}})
@ Pkg.API /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Pkg/src/API.jl:331
[4] test(ctx::Pkg.Types.Context, pkgs::Vector{Pkg.Types.PackageSpec})
@ Pkg.API /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Pkg/src/API.jl:318
[5] #test#62
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Pkg/src/API.jl:68 [inlined]
[6] test
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Pkg/src/API.jl:68 [inlined]
[7] #test#61
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Pkg/src/API.jl:66 [inlined]
[8] test
@ /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Pkg/src/API.jl:66 [inlined]
[9] test(pkg::String; kwargs::Base.Iterators.Pairs{Union{}, Union{}, Tuple{}, NamedTuple{(), Tuple{}}})
@ Pkg.API /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Pkg/src/API.jl:65
[10] test(pkg::String)
@ Pkg.API /buildworker/worker/package_linux64/build/usr/share/julia/stdlib/v1.6/Pkg/src/API.jl:65
[11] top-level scope
@ none:19