Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←80eff2f37a026af30207661351c018793e6bea58 Updated Ligand Motifs Code ---------------- Merge commit message: additional path fixing

• Summary
• windows.build.debug

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←10d69fbf8dc044fff2a5633ef9ebfc116333176a Updated Ligand Motifs Code ---------------- Merge commit message: moving ProteinGrid to protocols, so the library levels are better, and maybe this shouldn't be in core code anyway

• Summary
• linux.clang.build.debug
• build.levels
• linux.clang.build.release
• linux.clang.unit

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←75b83212956c775d2446ee107cde86542e612ad4 Updated Ligand Motifs Code ---------------- Merge commit message: creating setter functions for the sub regions as well as cleaning the code for initializing the vectors

• Summary
• build.levels
• integration.release_debug 「6」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←ed45089911fe07b26cce99db5ab102009adab267 Updated Ligand Motifs Code ---------------- Merge commit message: had accidentally mixed up the cc and hh files, flipping those now

• Summary
• mac.clang.python38.PyRosetta.unit
• ubuntu.clang.cxx11thread.serialization.python38.PyRosetta.unit
• linux.clang.build.debug
• linux.gcc.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• mpi
• mpi.serialization
• mac.clang.build.debug
• build.header
• build.levels
• build.ninja_debug
• linux.clang.build.release
• linux.gcc.build.release
• mac.clang.build.release
• beautification
• code_quality.cppcheck 「1」
• code_quality.merge_size
• serialization 「1」
• integration.mpi
• integration.release_debug
• integration.tensorflow
• integration.thread
• integration
• performance
• profile
• linux.clang.score
• linux.gcc.score
• mac.clang.score
• scripts.pyrosetta
• scripts.rosetta.parse
• scripts.rosetta.validate
• scripts.rosetta.verify
• linux.clang.unit
• linux.gcc.cxx11thread.serialization.unit
• linux.gcc.unit
• mac.clang.unit
• windows.build.debug
• windows.build.release

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←f323c18e5bf717097315da280b00efbca2ce4fbe Updated Ligand Motifs Code ---------------- Merge commit message: dividing proteingrid into cc and hh file so that the files can be compiled properly

• Summary
• mac.clang.python38.PyRosetta.unit
• ubuntu.clang.cxx11thread.serialization.python38.PyRosetta.unit
• linux.clang.build.debug
• linux.gcc.build.debug
• linux.gcc.cxx11thread.serialization.build.debug
• mpi
• mpi.serialization
• mac.clang.build.debug
• build.header
• build.levels
• build.ninja_debug
• linux.clang.build.release
• linux.gcc.build.release
• mac.clang.build.release
• beautification
• code_quality.merge_size
• serialization 「1」
• integration.mpi
• integration.release_debug
• integration.tensorflow
• integration.thread
• integration.torch
• integration
• performance
• profile
• linux.clang.score
• linux.gcc.score
• mac.clang.score
• scripts.pyrosetta
• scripts.rosetta.parse
• scripts.rosetta.validate
• scripts.rosetta.verify
• linux.clang.unit
• linux.gcc.cxx11thread.serialization.unit
• linux.gcc.unit
• mac.clang.unit
• windows.build.debug
• windows.build.release

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←9c7d4a69681917bc18c999e6edb3ff88bde872f7 Updated Ligand Motifs Code ---------------- Merge commit message: adding consructors, = overload, and clone function to class to start to give it bones. Also removing the template line since I think we want rigidity here

• Summary
• build.header
• build.levels
• integration.release_debug 「7」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←dc20285c6b6e5275f9a389cf1d0421126f3d35ec Updated Ligand Motifs Code ---------------- Merge commit message: commiting initial incomplete build of ProteinGrid class for initial compile to make sure this first bit of code is ok

• Summary
• build.header
• build.levels
• integration.release_debug 「7」
• integration 「6」
• windows.build.release

Pull Request №375 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/roccomoretti-load_ligand_patch Merge: 695b0f21aed8ace84a900449ce857ab632f8e4d1←9a0fe5812f1f459942c02083096face1b7f5ad83 Fix import of load_ligand.py ---------------- Merge commit message: Update load_ligand.py Fix issues with `import pyrosetta.toolbox.load_ligand` -- This won't fix things for people who use the functions in question, but it will allow for use of the other functions in this module.

• Summary

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←6f7b4801ba5592270f47a61953979ace7a1afb5b Updated Ligand Motifs Code ---------------- Merge commit message: making small fix that reassigns smallest and largest xyz values when declared so that the linuxgccrelease compile doesn't break/warn because of the possibility that the variables could be used before being assigned a value.

• Summary
• beautification
• code_quality.merge_size
• integration.mpi 「23」
• integration.release_debug 「6」
• integration 「5」

Pull Request №374 RosettaCommons/rosetta/main ← roccomoretti/rosetta/update_doc_maintenance Merge: 74f819c4dd58142810833fb8e63211f2974ee342←84ee0a220157e5f42d12f6b0259db03be02d2aa5 Fix for the maintenance.documentation test ---------------- Merge commit message: Improve the wording and update the documentation repo.

• Summary

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←99d10ccaf81f9e00ef71898165029a5dcda7ab69 Updated Ligand Motifs Code ---------------- Merge commit message: making logical fixes to matrix code now to check and make sure things still work before I attempt to extract the matrix code to its own class

• Summary
• linux.gcc.build.release
• beautification
• integration.release_debug 「6」

Pull Request №374 RosettaCommons/rosetta/main ← roccomoretti/rosetta/update_doc_maintenance Merge: 74f819c4dd58142810833fb8e63211f2974ee342←981024ac9ef7528d920d632f56443b56e59ac41d Fix for the maintenance.documentation test ---------------- Merge commit message: Better description of needed actions.

• Summary
• maintenance.documentation

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←174d7e49897b35e87019ebd738ba17ffede55b56 Updated Ligand Motifs Code ---------------- Merge commit message: simplifying tracer usage back to a single global tracer called in different functions

• Summary
• beautification
• code_quality.merge_size
• integration.mpi 「23」
• integration.release_debug 「6」
• integration 「5」

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←6393ad6768479cb7a06f5144a14c88e11d201f86 Updated Ligand Motifs Code ---------------- Merge commit message: cleaning logic of resetting working pose to just directly assign working_pose_ as clone of original

• Summary

Pull Request №59 RosettaCommons/rosetta/main ← RosettaCommons/rosetta/updated_ligand_discovery_search_code_ag_may_2024 Merge: 74f819c4dd58142810833fb8e63211f2974ee342←304c6d9784e1ba40e11b37ed861c400e9e87870c Updated Ligand Motifs Code ---------------- Merge commit message: optimizing and organizing code to be smarter with use of the whole vs atr_rep functions, and selecting their usage at the score function initialization, rather than selection of usage during discovery

• Summary
• integration.release_debug 「6」

reverting header changes because we break the header test without including the handful of .hh files we do have, since they are needed for the member objects as the object currently exists

• Summary

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