#2176: add ACS style reaction layout #4599
GitHub Actions / macos-13-x86_64-dotnet_test_report
failed
Sep 12, 2024 in 0s
274 tests run, 268 passed, 0 skipped, 6 failed.
Annotations
Check failure on line 1 in api/c/tests/unit/tests/basic.cpp
github-actions / macos-13-x86_64-dotnet_test_report
basic.ketfile_stereo_desc
[FAILED]
Raw output
Diff:
- crazystereo.rxn:SUCCEED
+ crazystereo.rxn:FAILED
+ ---
+ +++
+ @@ -13,12 +13,12 @@
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Check failure on line 1 in api/c/tests/unit/tests/formats.cpp
github-actions / macos-13-x86_64-dotnet_test_report
formats.rxn_no_layout
[FAILED]
Raw output
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+ },
- {
+ {
- "label": "C",
+ "label": "C",
- "location": [
+ "location": [
- 38.41697692871094,
+ 62.72716522216797,
- -1.7337028980255128,
+ -2.773924827575684,
- 0.0
+ 0.0
- ]
+ ]
- },
+ },
- {
+ {
- "label": "C",
+ "label": "C",
- "location": [
+ "location": [
- 37.40862274169922,
+ 61.1137924194336,
- -0.005331993103027344,
+ -0.008531332015991211,
- 0.0
+ 0.0
- ]
+ ]
- },
+ },
- {
+ {
- "label": "O",
+ "label": "O",
- "location": [
+ "location": [
- 36.90594482421875,
+ 60.30950927734375,
- 0.859018087387085,
+ 1.3744287490844729,
- 0.0
+ 0.0
- ]
+ ]
- },
+ },
- {
+ {
- "label": "O",
+ "label": "O",
- "location": [
+ "location": [
- 36.91094207763672,
+ 60.317508697509769,
- -0.873016893863678,
+ -1.3968271017074586,
- 0.0
+ 0.0
- ]
+ ]
- },
+ },
- {
+ {
- "label": "C",
+ "label": "C",
- "location": [
+ "location": [
- 38.41097640991211,
+ 62.717559814453128,
- 1.7337028980255128,
+ 2.773924827575684,
Check failure on line 1 in api/c/tests/unit/tests/layout.cpp
github-actions / macos-13-x86_64-dotnet_test_report
layout.basic
[FAILED]
Raw output
Diff:
- Result: Molecule #0: Success
+ Result: Molecule #0: Error: atom #0 (Cl) contains delta 0.49999994080604898 > 0.001
- Molecule #1: Success
+ atom #1 (C) contains delta 0.4999998811941887 > 0.001
+ atom #2 (C) contains delta 0.50000023882205702 > 0.001
+ atom #3 (C) contains delta 0.49995946925227974 > 0.001
+ atom #4 (O) contains delta 0.49995946925227974 > 0.001
+ Molecule #1: Error: atom #0 (C) contains delta 0.29997920995002275 > 0.001
+ atom #1 (N) contains delta 0.29997920994369848 > 0.001
+ atom #2 (C) contains delta 0.30001926428091868 > 0.001
+ atom #3 (C) contains delta 0.29995822911726833 > 0.001
+ atom #4 (C) contains delta 0.29995918634219965 > 0.001
+ atom #5 (O) contains delta 0.29995918277715861 > 0.001
+ atom #6 (S) contains delta 0.3000373840929268 > 0.001
+ atom #7 (O) contains delta 0.30003833971291222 > 0.001
+ atom #8 (O) contains delta 0.30003738754343889 > 0.001
+ atom #9 (C) contains delta 0.29999923709939591 > 0.001
+ atom #10 (F) contains delta 0.30000686647639391 > 0.001
+ atom #11 (F) contains delta 0.29999160767368971 > 0.001
+ atom #12 (C) contains delta 0.29995727541836198 > 0.001
+ atom #13 (F) contains delta 0.30004882835243141 > 0.001
+ atom #14 (F) contains delta 0.29996299763701595 > 0.001
+ atom #15 (C) contains delta 0.3000164032124582 > 0.001
+ atom #16 (F) contains delta 0.30002403264288635 > 0.001
+ atom #17 (F) contains delta 0.30001258852229196 > 0.001
+ atom #18 (C) contains delta 0.29997634888174191 > 0.001
+ atom #19 (F) contains delta 0.29997444153118641 > 0.001
+ atom #20 (F) contains delta 0.30003738403453523 > 0.001
+ atom #21 (F) contains delta 0.30003547668459402 > 0.001
- Result: Molecule #0: Success
+ Result: Molecule #0: Error: atom #0 (C) contains delta 0.50000024008073674 > 0.001
- Molecule #1: Success
+ atom #1 (C) contains delta 0.50000000166215841 > 0.001
+ atom #2 (C) contains delta 0.49999994039541207 > 0.001
+ atom #3 (C) contains delta 0.50000000164277481 > 0.001
+ atom #4 (C) contains delta 0.50000000166215841 > 0.001
+ atom #5 (C) contains delta 0.49999952316285601 > 0.001
+ data sgroup #0 contains delta 0.49999976158142445 > 0.001
+ Molecule #1: Error: atom #0 (C) contains delta 0.30000019350512552 > 0.001
+ atom #1 (C) contains delta 0.29999923983081794 > 0.001
+ atom #2 (C) contains delta 0.29999923706064163 > 0.001
+ atom #3 (C) contains delta 0.29999923979851184 > 0.001
+ atom #4 (C) contains delta 0.29999923983081794 > 0.001
+ atom #5 (C) contains delta 0.29999923706057058 > 0.001
+ data sgroup #0 contains delta 0.30004978179931641 > 0.001
Check failure on line 1 in api/c/tests/unit/tests/layout.cpp
github-actions / macos-13-x86_64-dotnet_test_report
layout.reaction_layout_and_clean2d
[FAILED]
Raw output
Diff:
- Item #0: Result of layout: Molecule #0: Success
+ Item #0: Result of layout: Molecule #0: Error: atom #0 (C) contains delta 0.49999994039535522 > 0.001
- Molecule #1: Success
+ atom #1 (C) contains delta 0.49995899200439542 > 0.001
- Molecule #2: Success
+ atom #2 (C) contains delta 0.50001859664916992 > 0.001
- Molecule #3: Success
+ atom #3 (C) contains delta 0.49997758865357245 > 0.001
+ atom #4 (C) contains delta 0.50003671646118164 > 0.001
+ atom #5 (C) contains delta 0.49999618530288448 > 0.001
+ atom #6 (P) contains delta 0.49995613098167269 > 0.001
+ atom #7 (O) contains delta 0.49997758865356445 > 0.001
+ Molecule #1: Error: atom #0 (C) contains delta 0.70001411437992345 > 0.001
+ atom #1 (C) contains delta 0.69995594024658458 > 0.001
+ atom #2 (C) contains delta 0.6999559402466049 > 0.001
+ atom #3 (C) contains delta 0.70001411437992345 > 0.001
+ atom #4 (C) contains delta 0.6999740600585963 > 0.001
+ atom #5 (C) contains delta 0.69997406005861662 > 0.001
+ Molecule #2: Error: atom #0 (C) contains delta 0.49997711181655635 > 0.001
+ atom #1 (C) contains delta 0.50003623962402344 > 0.001
+ atom #2 (C) contains delta 0.49999427795410956 > 0.001
+ atom #3 (C) contains delta 0.4999542236328125 > 0.001
+ atom #4 (C) contains delta 0.50001335144043058 > 0.001
+ atom #5 (P) contains delta 0.49997329711914062 > 0.001
+ atom #6 (C) contains delta 0.49999427795410156 > 0.001
+ Molecule #3: Error: atom #0 (C) contains delta 0.69997406005859375 > 0.001
+ atom #1 (C) contains delta 0.6999778759501063 > 0.001
+ atom #2 (C) contains delta 0.69997406125284722 > 0.001
+ atom #3 (C) contains delta 0.69997406005859375 > 0.001
+ atom #4 (C) contains delta 0.69997406125284722 > 0.001
+ atom #5 (C) contains delta 0.6999778759501063 > 0.001
+ atom #6 (O) contains delta 0.69997787475585938 > 0.001
Check failure on line 1 in api/c/tests/unit/tests/layout.cpp
github-actions / macos-13-x86_64-dotnet_test_report
layout.smiles_layout
[FAILED]
Raw output
Diff:
- 932-agents.ket:SUCCEED
+ 932-agents.ket:FAILED
+ ---
+ +++
+ @@ -43,7 +43,7 @@
+ {
+ "type": "plus",
+ "location": [
+ - 1.75,
+ + 4.099999904632568,
+ 0.0,
+ 0.0
+ ]
+ @@ -51,7 +51,7 @@
+ {
+ "type": "plus",
+ "location": [
+ - 3.25,
+ + 7.500000476837158,
+ 0.0,
+ 0.0
+ ]
+ @@ -59,7 +59,7 @@
+ {
+ "type": "plus",
+ "location": [
+ - 14.464101791381836,
+ + 40.44254302978516,
+ 0.0,
+ 0.0
+ ]
+ @@ -67,7 +67,7 @@
+ {
+ "type": "plus",
+ "location": [
+ - 17.878314971923829,
+ + 47.705284118652347,
+ 0.0,
+ 0.0
+ ]
+ @@ -78,12 +78,12 @@
+ "mode": "open-angle",
+ "pos": [
+ {
+ - "x": 5.25,
+ + "x": 12.40000057220459,
+ "y": 0.0,
+ "z": 0.0
+ },
+ {
+ - "x": 13.464101791381836,
+ + "x": 37.14254760742188,
+ "y": 0.0,
+ "z": 0.0
+ }
+ @@ -98,24 +98,24 @@
+ {
+ "label": "C",
+ "location": [
+ - 0.0,
+ - 0.4330127239227295,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 1.0,
+ - 0.4330127239227295,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 0.5,
+ - -0.4330127239227295,
+ + 0.800000011920929,
+ + 0.6928203105926514,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 2.399999856948853,
+ + 0.6928203105926514,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 1.5999999046325684,
+ + -0.6928203105926514,
+ 0.0
+ ]
+ }
+ @@ -150,7 +150,7 @@
+ {
+ "label": "S",
+ "location": [
+ - 2.5,
+ + 5.800000190734863,
+ 0.0,
+ 0.0
+ ]
+ @@ -164,32 +164,32 @@
+ {
+ "label": "C",
+ "location": [
+ - 4.0,
+ - 0.5,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 5.0,
+ - 0.5,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 5.0,
+ - -0.5,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 4.0,
+ - -0.5,
+ + 9.200000762939454,
+ + 0.7999998927116394,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 10.800000190734864,
+ + 0.7999998927116394,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 10.800000190734864,
+ + -0.7999998927116394,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 9.200000762939454,
+ + -0.7999998927116394,
+ 0.0
+ ]
+ }
+ @@ -231,24 +231,24 @@
+ {
+ "label": "C",
+ "location": [
+ - 5.75,
+ - 1.1830127239227296,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 6.616025447845459,
+ - 0.6830127239227295,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 7.482050895690918,
+ - 1.1830127239227296,
+ + 14.000000953674317,
+ + 2.692820310592652,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 15.38564109802246,
+ + 1.8928204774856568,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 16.771282196044927,
+ + 2.692820310592652,
+ 0.0
+ ]
+ }
+ @@ -276,8 +276,8 @@
+ {
+ "label": "C",
+ "location": [
+ - 7.982050895690918,
+ - 0.9330127239227296,
+ + 19.171279907226564,
+ + 2.292820453643799,
+ 0.0
+ ]
+ }
+ @@ -290,8 +290,8 @@
+ {
+ "label": "P",
+ "location": [
+ - 8.482050895690918,
+ - 0.9330127239227296,
+ + 21.571277618408204,
+ + 2.292820453643799,
+ 0.0
+ ]
+ }
+ @@ -304,24 +304,24 @@
+ {
+ "label": "C",
+ "location": [
+ - 8.982050895690918,
+ - 1.1830127239227296,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 9.84807586669922,
+ - 0.6830127239227295,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 10.714101791381836,
+ - 1.1830127239227296,
+ + 23.971275329589845,
+ + 2.692820310592652,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 25.356916427612306,
+ + 1.8928204774856568,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 26.742555618286138,
+ + 2.692820310592652,
+ 0.0
+ ]
+ }
+ @@ -349,24 +349,24 @@
+ {
+ "label": "C",
+ "location": [
+ - 11.214101791381836,
+ - 1.366025447845459,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 12.214101791381836,
+ - 1.366025447845459,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 11.714101791381836,
+ - 0.5,
+ + 29.142553329467778,
+ + 2.98564076423645,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 30.7425537109375,
+ + 2.98564076423645,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 29.94255256652832,
+ + 1.6000001430511477,
+ 0.0
+ ]
+ }
+ @@ -401,8 +401,8 @@
+ {
+ "label": "F",
+ "location": [
+ - 12.714101791381836,
+ - 0.9330127239227296,
+ + 33.14255142211914,
+ + 2.292820453643799,
+ 0.0
+ ]
+ }
+ @@ -415,8 +415,8 @@
+ {
+ "label": "I",
+ "location": [
+ - 13.214101791381836,
+ - 0.9330127239227296,
+ + 35.54254913330078,
+ + 2.292820453643799,
+ 0.0
+ ]
+ }
+ @@ -429,7 +429,7 @@
+ {
+ "label": "S",
+ "location": [
+ - 13.964101791381836,
+ + 38.74254608154297,
+ 0.0,
+ 0.0
+ ]
+ @@ -443,64 +443,64 @@
+ {
+ "label": "C",
+ "location": [
+ - 16.67120933532715,
+ - 1.2071068286895753,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 15.671208381652832,
+ - 1.2071068286895753,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 14.964101791381836,
+ - 0.5,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 14.964101791381836,
+ - -0.5,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 15.671208381652832,
+ - -1.2071068286895753,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 16.67120933532715,
+ - -1.2071068286895753,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 17.378314971923829,
+ - -0.5,
+ - 0.0
+ - ]
+ - },
+ - {
+ - "label": "C",
+ - "location": [
+ - 17.378314971923829,
+ - 0.5,
+ + 44.8739128112793,
+ + 1.931370735168457,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 43.2739143371582,
+ + 1.931370735168457,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 42.14254379272461,
+ + 0.7999999523162842,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 42.14254379272461,
+ + -0.7999998331069946,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 43.2739143371582,
+ + -1.931370735168457,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 44.8739128112793,
+ + -1.931370735168457,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 46.00528717041016,
+ + -0.7999998331069946,
+ + 0.0
+ + ]
+ + },
+ + {
+ + "label": "C",
+ + "location": [
+ + 46.00528335571289,
+ + 0.7999999523162842,
+ 0.0
+ ]
+ }
+ @@ -570,7 +570,7 @@
+ {
+ "label": "O",
+ "location": [
+ - 18.378314971923829,
+ + 49.4052848815918,
+ 0.0,
+ 0.0
+ ]
Check failure on line 1 in api/cpp/tests/basic/reaction.cpp
github-actions / macos-13-x86_64-dotnet_test_report
reaction.save_ket_layout_1205
[FAILED]
Raw output
Diff:
- Test passed
+ Difference found:
+ ---
+ +++
+ @@ -1 +1 @@
+ -{"root":{"nodes":[{"$ref":"mol0"},{"$ref":"mol1"},{"$ref":"mol2"},{"$ref":"mol3"},{"type":"arrow","data":{"mode":"open-angle","pos":[{"x":10.515000343322754,"y":-8.324899673461914,"z":0.0},{"x":15.03459930419922,"y":-8.274900436401368,"z":0.0}]}}]},"mol0":{"type":"molecule","atoms":[{"label":"C","location":[7.7846999168396,-7.824999809265137,0.0]},{"label":"C","location":[9.515000343322754,-7.82450008392334,0.0]},{"label":"C","location":[8.65149974822998,-7.324900150299072,0.0]},{"label":"C","location":[9.515000343322754,-8.825400352478028,0.0]},{"label":"C","location":[7.7846999168396,-8.829899787902832,0.0]},{"label":"C","location":[8.65369987487793,-9.324899673461914,0.0]}],"bonds":[{"type":2,"atoms":[2,0]},{"type":2,"atoms":[3,1]},{"type":1,"atoms":[0,4]},{"type":1,"atoms":[1,2]},{"type":2,"atoms":[4,5]},{"type":1,"atoms":[5,3]}]},"mol1":{"type":"molecule","atoms":[{"label":"C","location":[16.03459930419922,-7.775000095367432,0.0]},{"label":"C","location":[17.76499938964844,-7.774499893188477,0.0]},{"label":"C","location":[16.90139961242676,-7.274899959564209,0.0]},{"label":"C","location":[17.76499938964844,-8.775400161743164,0.0]},{"label":"C","location":[16.03459930419922,-8.779899597167969,0.0]},{"label":"C","location":[16.903600692749025,-9.274900436401368,0.0]}],"bonds":[{"type":2,"atoms":[2,0]},{"type":2,"atoms":[3,1]},{"type":1,"atoms":[0,4]},{"type":1,"atoms":[1,2]},{"type":2,"atoms":[4,5]},{"type":1,"atoms":[5,3]}]},"mol2":{"type":"molecule","atoms":[{"label":"Cl","location":[12.974800109863282,-8.824899673461914,0.0]}],"bonds":[]},"mol3":{"type":"molecule","atoms":[{"label":"N","location":[12.549799919128418,-7.724899768829346,0.0]}],"bonds":[]}}
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