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Revisions №62207

branch: rosetta:main 「№62207」
Commited by: Hugh Haddox
GitHub commit link: 「fe4ca844869396f4」
Difference from previous tested commit:  code diff
Commit date: 2025-12-12 15:03:55
linux.clang linux.gcc linux.srlz mac.clang
debug
release
unit
m1.clang.python310.PyRosetta.unit m1.clang.python39.PyRosetta.unit mac.clang.python311.PyRosetta.unit mac.clang.python314.PyRosetta.unit mac.clang.python38.PyRosetta.unit ubuntu.clang.cxx11thread.serialization.python38.PyRosetta.unit ubuntu.clang.python312.PyRosetta.unit ubuntu.clang.python313.PyRosetta.unit ubuntu.clang.python314.PyRosetta.unit ubuntu.gcc.python313.PyRosetta.unit build.clean.debug linux.clang.python310.build.debug linux.clang.python311.build.debug linux.clang.python312.build.debug linux.clang.python39.build.debug mpi mpi.serialization linux.gcc.python310.build.debug linux.gcc.python311.build.debug linux.gcc.python312.build.debug m1.clang.python310.build.debug mac.clang.bcl.build.debug mac.clang.python311.build.debug mac.clang.python314.build.debug mac.clang.python39.build.debug ubuntu-20.04.gcc.build.debug ubuntu-22.04.clang.cxx11thread.serialization.build.debug ubuntu-24.04.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.gcc.python310.build.debug ubuntu.gcc.python311.build.debug ubuntu.gcc.python312.build.debug ubuntu.gcc.python313.build.debug ubuntu.gcc.python314.build.debug ubuntu.gcc.python39.build.debug build.header build.levels build.ninja_debug gcc-10.gcc.build.release gcc-9.gcc.build.release linux.clang.python310.build.release linux.clang.python311.build.release linux.clang.python312.build.release linux.clang.python39.build.release linux.gcc.python310.build.release linux.gcc.python311.build.release linux.gcc.python312.build.release linux.gcc.python39.build.release m1.clang.python312.build.release mac.clang.python310.build.release mac.clang.python314.build.release mac.clang.python39.build.release ubuntu-22.04.clang.cxx11thread.serialization.build.release ubuntu-22.04.gcc.cxx11thread.serialization.build.release ubuntu.clang.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.python310.build.release ubuntu.gcc.python311.build.release ubuntu.gcc.python312.build.release ubuntu.gcc.python313.build.release ubuntu.gcc.python314.build.release beautification code_quality.cppcheck code_quality.merge_size serialization code_quality.submodule_regression integration.mpi integration.release_debug integration.tensorflow integration.thread integration.torch integration performance profile m1.clang.python38.release.PyRosetta.MinSizeRel m1.clang.python39.release.PyRosetta.MinSizeRel mac.clang.python38.release.PyRosetta.MinSizeRel mac.clang.python39.release.PyRosetta.MinSizeRel m1.clang.python310.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.python313.release.PyRosetta.Release mac.clang.python39.release.PyRosetta.Release scientific.abinitio_RosettaNMR_rdc scientific.peptide_pnear_vs_ic50.debug linux.clang.score linux.gcc.score mac.clang.score scripts.pyrosetta scripts.rosetta.parse scripts.rosetta.validate scripts.rosetta.verify m1.clang.cxx11thread.serialization.unit mac.clang.python314.unit mac.clang.python39.unit util.apps windows.build.debug windows.build.release

Add beta_jan25 energy function (#548) The aim of this PR is to add `beta_jan25` to the `rosetta` source code. This is an updated version of `beta_nov16`. We will shortly post a manuscript describing how we developed `beta_jan25`. They key updates are to the LJ potential. We identified steric clashing in proteins that were relaxed or designed using `beta_nov16`. We identified examples of this problem in a high-quality benchmark from the `dualoptE` protocol used to train the energy function. We then used this benchmark, and the others in `dualoptE`, to refit a small number of LJ parameters. The refitting largely eliminated the clashing problem, and `beta_jan25` is as good or better than `beta_nov16` when assessed on multiple benchmarks using validation data. Frank also advised me that -gen_potential should stay the same (on top of beta_nov16), and we decided to have plain -beta invoke beta_jan25.