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Revisions №62235

branch: rosetta:main 「№62235」
Commited by: lyskov-ai
GitHub commit link: 「f9c5b025aa6240de」
Difference from previous tested commit:  code diff
Commit date: 2026-04-28 10:30:28
linux.clang linux.gcc linux.srlz mac.clang
debug
release
unit
PyRosetta.notebook gcc-9.gcc.python37.PyRosetta.unit m1.clang.python310.PyRosetta.unit m1.clang.python311.PyRosetta.unit m1.clang.python312.PyRosetta.unit m1.clang.python313.PyRosetta.unit m1.clang.python314.PyRosetta.unit m1.clang.python38.PyRosetta.unit m1.clang.python39.PyRosetta.unit mac.clang.python38.PyRosetta.unit ubuntu-20.04.clang.cxx11thread.serialization.PyRosetta.unit ubuntu-20.04.clang.cxx11thread.serialization.python310.PyRosetta.unit ubuntu-20.04.clang.cxx11thread.serialization.python313.PyRosetta.unit ubuntu-20.04.clang.cxx11thread.serialization.python314.PyRosetta.unit ubuntu-20.04.clang.cxx11thread.serialization.python39.PyRosetta.unit ubuntu-20.04.clang.python310.PyRosetta.unit ubuntu-20.04.clang.python311.PyRosetta.unit ubuntu-20.04.clang.python312.PyRosetta.unit ubuntu-20.04.clang.python313.PyRosetta.unit ubuntu-20.04.clang.python314.PyRosetta.unit ubuntu-20.04.clang.python39.PyRosetta.unit ubuntu-20.04.gcc.cxx11thread.serialization.python310.PyRosetta.unit ubuntu-20.04.gcc.cxx11thread.serialization.python312.PyRosetta.unit ubuntu-20.04.gcc.cxx11thread.serialization.python314.PyRosetta.unit ubuntu-20.04.gcc.cxx11thread.serialization.python39.PyRosetta.unit ubuntu-20.04.gcc.python310.PyRosetta.unit ubuntu-20.04.gcc.python311.PyRosetta.unit ubuntu-20.04.gcc.python312.PyRosetta.unit ubuntu-20.04.gcc.python313.PyRosetta.unit ubuntu-20.04.gcc.python314.PyRosetta.unit ubuntu-20.04.gcc.python39.PyRosetta.unit ubuntu-22.04.clang.cxx11thread.serialization.PyRosetta.unit ubuntu-22.04.clang.python310.PyRosetta.unit ubuntu-22.04.clang.python311.PyRosetta.unit ubuntu-22.04.clang.python312.PyRosetta.unit ubuntu-22.04.clang.python313.PyRosetta.unit ubuntu-22.04.clang.python314.PyRosetta.unit ubuntu-22.04.clang.python39.PyRosetta.unit ubuntu-22.04.gcc.cxx11thread.serialization.PyRosetta.unit ubuntu-22.04.gcc.python310.PyRosetta.unit ubuntu-22.04.gcc.python311.PyRosetta.unit ubuntu-22.04.gcc.python312.PyRosetta.unit ubuntu-22.04.gcc.python313.PyRosetta.unit ubuntu-22.04.gcc.python314.PyRosetta.unit ubuntu-22.04.gcc.python39.PyRosetta.unit ubuntu-24.04.clang.cxx11thread.serialization.PyRosetta.unit ubuntu-24.04.clang.python310.PyRosetta.unit ubuntu-24.04.clang.python311.PyRosetta.unit ubuntu-24.04.clang.python312.PyRosetta.unit ubuntu-24.04.clang.python314.PyRosetta.unit ubuntu-24.04.clang.python39.PyRosetta.unit ubuntu-24.04.gcc.python310.PyRosetta.unit ubuntu-24.04.gcc.python311.PyRosetta.unit ubuntu-24.04.gcc.python314.PyRosetta.unit ubuntu-24.04.gcc.python39.PyRosetta.unit ubuntu.clang.cxx11thread.serialization.python38.PyRosetta.unit ubuntu.clang.python310.PyRosetta.unit ubuntu.clang.python311.PyRosetta.unit ubuntu.clang.python312.PyRosetta.unit ubuntu.clang.python313.PyRosetta.unit ubuntu.clang.python314.PyRosetta.unit ubuntu.clang.python39.PyRosetta.unit ubuntu.gcc.python310.PyRosetta.unit ubuntu.gcc.python311.PyRosetta.unit ubuntu.gcc.python312.PyRosetta.unit 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m1.clang.python313.build.debug m1.clang.python314.build.debug m1.clang.python39.build.debug ubuntu-20.04.clang.build.debug ubuntu-20.04.clang.cxx11thread.serialization.build.debug ubuntu-20.04.gcc.build.debug ubuntu-20.04.gcc.cxx11thread.serialization.build.debug ubuntu-22.04.clang.build.debug ubuntu-22.04.clang.cxx11thread.serialization.build.debug ubuntu-22.04.gcc.build.debug ubuntu-22.04.gcc.cxx11thread.serialization.build.debug ubuntu-24.04.clang.build.debug ubuntu-24.04.clang.cxx11thread.serialization.build.debug ubuntu-24.04.gcc.build.debug ubuntu-24.04.gcc.cxx11thread.serialization.build.debug ubuntu.clang.bcl.build.debug ubuntu.clang.build.debug ubuntu.clang.cxx11thread.serialization.build.debug ubuntu.clang.python310.build.debug ubuntu.clang.python311.build.debug ubuntu.clang.python312.build.debug ubuntu.clang.python313.build.debug ubuntu.clang.python314.build.debug ubuntu.clang.python39.build.debug ubuntu.gcc.bcl.build.debug ubuntu.gcc.build.debug 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m1.clang.python313.build.release m1.clang.python314.build.release m1.clang.python39.build.release torch.gcc.torch.python39.build.release ubuntu-20.04.clang.build.release ubuntu-20.04.clang.cxx11thread.serialization.build.release ubuntu-20.04.gcc.build.release ubuntu-20.04.gcc.cxx11thread.serialization.build.release ubuntu-22.04.clang.build.release ubuntu-22.04.clang.cxx11thread.serialization.build.release ubuntu-22.04.gcc.build.release ubuntu-22.04.gcc.cxx11thread.serialization.build.release ubuntu-24.04.clang.build.release ubuntu-24.04.clang.cxx11thread.serialization.build.release ubuntu-24.04.gcc.build.release ubuntu-24.04.gcc.cxx11thread.serialization.build.release ubuntu.clang.build.release ubuntu.clang.cxx11thread.serialization.build.release ubuntu.clang.python310.build.release ubuntu.clang.python311.build.release ubuntu.clang.python312.build.release ubuntu.clang.python313.build.release ubuntu.clang.python314.build.release ubuntu.clang.python39.build.release ubuntu.gcc.build.release ubuntu.gcc.cxx11thread.serialization.build.release ubuntu.gcc.python310.build.release ubuntu.gcc.python311.build.release ubuntu.gcc.python312.build.release ubuntu.gcc.python313.build.release ubuntu.gcc.python314.build.release ubuntu.gcc.python39.build.release beautification code_quality.clang_analysis code_quality.clang_tidy code_quality.cppcheck code_quality.merge_size serialization code_quality.submodule_regression integration.addsan integration.mpi integration.release_debug integration.tensorflow integration.thread integration.torch integration.tutorials integration.ubsan integration performance profile m1.clang.python310.release.PyRosetta.MinSizeRel m1.clang.python311.release.PyRosetta.MinSizeRel m1.clang.python312.release.PyRosetta.MinSizeRel m1.clang.python313.release.PyRosetta.MinSizeRel m1.clang.python38.release.PyRosetta.MinSizeRel m1.clang.python39.release.PyRosetta.MinSizeRel mac.clang.python310.release.PyRosetta.MinSizeRel mac.clang.python311.release.PyRosetta.MinSizeRel mac.clang.python312.release.PyRosetta.MinSizeRel mac.clang.python313.release.PyRosetta.MinSizeRel mac.clang.python38.release.PyRosetta.MinSizeRel mac.clang.python39.release.PyRosetta.MinSizeRel ubuntu.clang.python310.release.PyRosetta.MinSizeRel ubuntu.clang.python311.release.PyRosetta.MinSizeRel ubuntu.clang.python312.release.PyRosetta.MinSizeRel ubuntu.clang.python313.release.PyRosetta.MinSizeRel ubuntu.clang.python39.release.PyRosetta.MinSizeRel m1.clang.python310.release.PyRosetta.Release m1.clang.python311.release.PyRosetta.Release m1.clang.python312.release.PyRosetta.Release m1.clang.python313.release.PyRosetta.Release m1.clang.python38.release.PyRosetta.Release m1.clang.python39.release.PyRosetta.Release mac.clang.python310.release.PyRosetta.Release mac.clang.python311.release.PyRosetta.Release mac.clang.python312.release.PyRosetta.Release mac.clang.python313.release.PyRosetta.Release mac.clang.python38.release.PyRosetta.Release 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scripts.pyrosetta scripts.rosetta.parse scripts.rosetta.validate scripts.rosetta.verify unit.addsan linux.clang.unit.release linux.gcc.unit.release unit.ubsan gcc-10.gcc.cxx11thread.serialization.unit gcc-10.gcc.unit gcc-11.gcc.cxx11thread.serialization.unit gcc-11.gcc.unit gcc-9.gcc.cxx11thread.serialization.unit gcc-9.gcc.unit linux.clang.python310.unit linux.clang.python311.unit linux.clang.python312.unit linux.clang.python39.unit linux.gcc.python310.unit linux.gcc.python311.unit linux.gcc.python312.unit linux.gcc.python39.unit m1.clang.cxx11thread.serialization.unit m1.clang.python310.unit m1.clang.python311.unit m1.clang.python312.unit m1.clang.python313.unit m1.clang.python314.unit m1.clang.python39.unit m1.clang.unit ubuntu-20.04.clang.cxx11thread.serialization.unit ubuntu-20.04.clang.python39.unit ubuntu-20.04.clang.unit ubuntu-20.04.gcc.python39.unit ubuntu-20.04.gcc.unit ubuntu-22.04.clang.cxx11thread.serialization.unit ubuntu-22.04.clang.python39.unit ubuntu-22.04.clang.unit ubuntu-22.04.gcc.cxx11thread.serialization.unit ubuntu-22.04.gcc.python39.unit ubuntu-22.04.gcc.unit ubuntu-24.04.gcc.cxx11thread.serialization.unit ubuntu.clang.cxx11thread.serialization.unit ubuntu.clang.python310.unit ubuntu.clang.python311.unit ubuntu.clang.python312.unit ubuntu.clang.python313.unit ubuntu.clang.python314.unit ubuntu.clang.python39.unit ubuntu.clang.unit ubuntu.gcc.cxx11thread.serialization.unit ubuntu.gcc.python310.unit ubuntu.gcc.python311.unit ubuntu.gcc.python312.unit ubuntu.gcc.python313.unit ubuntu.gcc.python314.unit ubuntu.gcc.python39.unit ubuntu.gcc.unit util.apps windows.build.debug windows.build.release

Fix memory leak in SimulateMPI: use unique_ptr for simulation_ ownership (#660) ## Summary - `initialize_simulation()` unconditionally assigned `new SimulateMPIData*` without deleting any previous allocation, leaking memory on re-initialization - `simulation_` was a raw owning static pointer with no cleanup path - Fixed by switching `simulation_` from `SimulateMPIData*` to `std::unique_ptr<SimulateMPIData>`, so `reset()` frees the old object on re-initialization and the static is properly cleaned up at program exit ## Test plan - [ ] Build `utility` library in debug mode: `cd source && ./scons.py -j16 mode=debug utility` - [ ] Run utility unit tests: `cd source && python test/run.py -j16 --mode=debug`

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Test: linux.clang.integration.tutorials

Failed sub-tests (click for more details):
input_and_output
Test: ubuntu.clang.python312.release.PyRosetta.Release

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Test: ubuntu-20.04.clang.python36.scientific.glycan_dock

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Test: ubuntu.clang.python38.scientific.make_fragments.debug

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