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branch: rosetta:main 「№62077」
Commited by: Sergey Lyskov
GitHub commit link: 「30c93e5d620da8c5」
Difference from previous tested commit: code diff
Commit date: 2024-01-26 19:55:43

	linux.clang	linux.gcc	linux.srlz	mac.clang
debug
release
unit

adding license file to PyRosetta package (#7)

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Test: gcc-9.gcc.serialization.python37.PyRosetta.notebook

Failed sub-tests (click for more details):
02.02-Working-with-Pose-Residues 08.01-Ligand-Docking-XMLObjects

Test: ubuntu.clang.code_quality.clang_tidy

Failed sub-tests (click for more details):
src/core/energy_methods/ImplicitMembraneCoulomb.cc src/core/energy_methods/ImplicitMembraneElecEnergy.cc

Test: linux.clang.code_quality.submodule_regression

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Test: linux.gcc.mpi.serialization.integration.mpi

Failed sub-tests (click for more details):
replica_docking

Test: linux.clang.integration.release_debug_no_symbols

Failed sub-tests (click for more details):
small_molecule_lattice_dock

branch: rosetta:main 「№62076」
Commited by: Sergey Lyskov
GitHub commit link: 「d24fef87d26b0d57」
Difference from previous tested commit: code diff
Commit date: 2024-01-25 11:19:48

	linux.clang	linux.gcc	linux.srlz	mac.clang
debug
release
unit

fixing release tests (#6)

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Test: ubuntu.clang.code_quality.clang_tidy

Failed sub-tests (click for more details):
src/core/energy_methods/ImplicitMembraneCoulomb.cc src/core/energy_methods/ImplicitMembraneElecEnergy.cc

Test: linux.clang.code_quality.submodule_regression

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Test: ubuntu.gcc.integration.addsan

Failed sub-tests (click for more details):
ligand_dock_ensemble

Test: linux.gcc.mpi.serialization.integration.mpi

Failed sub-tests (click for more details):
replica_docking

Test: linux.clang.integration.release_debug_no_symbols

Failed sub-tests (click for more details):
small_molecule_lattice_dock

Test: ubuntu-20.04.clang.python36.scientific.sb_talaris13_relax_fast

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branch: rosetta:main 「№62075」
Commited by: Rocco Moretti
GitHub commit link: 「3d702fb30f4d21ee」
Difference from previous tested commit: code diff
Commit date: 2024-01-11 17:23:45

	linux.clang	linux.gcc	linux.srlz	mac.clang
debug
release
unit

Documentation Updates for the Open Repository. (#2) * Documentation Updates for the Open Repository. When we go to the open repository, we need to add additional information for public viewers, as well as update a fair amount of the current info (e.g. README). Here is the current version of those changes. More changes will likely be coming as we think of more things to change.

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Test: linux.clang.build.clean.debug

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Test: ubuntu.clang.code_quality.clang_tidy

Failed sub-tests (click for more details):
src/core/energy_methods/ImplicitMembraneCoulomb.cc src/core/energy_methods/ImplicitMembraneElecEnergy.cc

Test: linux.gcc.mpi.serialization.integration.mpi

Failed sub-tests (click for more details):
recon_design_mpi replica_docking

Test: torch.clang.pytorch.python39.integration.pytorch

Failed sub-tests (click for more details):
proteinMPNN_model_perplexity

Test: linux.clang.integration.release_debug_no_symbols

Failed sub-tests (click for more details):
AddConstraintsToCurrentConformationMover AlignPDBInfoToSequences AnchorFinder AnchoredDesign AnchoredPDBCreator BFactorSelector BuildPeptide CCS_PARCS ContactMolecularSurface DARC_electrostatics DARC_make_ray_files DARC_sampling_on_the_fly DARC_shapeonly DumpTrajectoryEnergy DumpTrajectoryEnergy_packing Enzrevert_xml FavorSequenceProfileMover FilterReportAsPoseExtraScoresMover FloppyTail HDXEnergy InterfaceAnalyzer InterfaceAnalyzer_allscores InterfaceAnalyzer_bothpack InterfaceAnalyzer_ligand InterfaceAnalyzer_metrics InterfaceAnalyzer_prepack InterfaceAnalyzer_resfile InterfaceAnalyzer_tracer InterfaceDdG KIC_refine KIC_vicinity KIC_with_fragments LoopAnalyzer LoopLengthChange ModifyVariantTypeMover PDB_diagnostic ProQ RBOut RescorePDDF ResidueDisorder RunSimpleMetric_b_factor_test SID_ERMS_prediction SID_rescore SSElementSelector SnugDock ThreadingInputter UBQ_E2_thioester UBQ_E2_thioester_extra_bodies UBQ_E2_thioester_two_ubiquitins UBQ_Gp_CYD-CYD UBQ_Gp_LYX-Cterm abinitio add_helix_sequence_constraints add_helix_sequence_constraints_advanced_setup add_job_pair_data angle_recovery_stats antibody_H3 antibody_H3_camelid antibody_designer antibody_designer_camelid antibody_designer_xml antibody_graft antibody_numbering_converter assemble_domains_jd2 auto-drrafter_setup_run_R1 auto-drrafter_setup_run_R2 auto-drrafter_setup_run_R3 autoNOE_rosetta autosetup_metals_centroid backrub backrub_interface_ddG backrub_pilot balancedKIC batch_relax beta_strand_homodimer binselector binselector_probins broker broker_membrane burial_measure_centroid buried_unsat_kinemage buried_unsat_voids_hbnet_design buried_unsat_voids_hbnet_design_symm c-term_conjugation calculate_sasa cart_min_glycans cartesianddg ccd_ends_graft_mover_rs centroid_disulfide_scores centroid_from_fullatom cl_complex_rescore classic_relax_1a19 cleanAlignment cluster cluster_alns cluster_filter cmaes_minimizer coarse_rna_scoring combine_silent constel constraints_metric contactMap control_flow_rs count_cycpep_sequences coupled_moves crankshaft_flip create_clash-based_repack_shell create_sequence_motif crossaln crosslinkermover_1_4_bbmb_asymm crosslinkermover_1_4_bbmb_c2_symmetry crosslinkermover_1_4_bbmb_s2_symm crosslinkermover_octahedral crosslinkermover_octahedral_s2_symm crosslinkermover_square_planar crosslinkermover_square_planar_d2_symm crosslinkermover_square_pyramidal crosslinkermover_tetrahedral_metal crosslinkermover_tetrahedral_metal_asp crosslinkermover_tetrahedral_metal_c2_symmetry crosslinkermover_tetrahedral_metal_d2_symmetry crosslinkermover_thioether crosslinkermover_tma crosslinkermover_tma_symm crosslinkermover_trigonal_planar crosslinkermover_trigonal_planar_c3_symm crosslinkermover_trigonal_pyramidal crosslinkermover_trigonal_pyramidal_c3_symm cs_rosetta_rna cst_info cstfile_to_theozyme_pdb custom_basetype_packer_palette cyclization cycpep_design_pipeline cycpep_rdkit_metric cycpep_rigid_body_permutation_mover cycpep_symmetry_filter d_workflow database_jd2_compact_io database_jd2_io database_session_resource ddG_ensemble ddG_of_mutation ddG_scan density_denovo density_refine density_refine_symm density_tools design_glycans design_w_custom_palette-CAAs design_w_custom_palette-NCAAs design_w_custom_palette-RNA dgdp_aio dgdp_script dihedral_constraint_generator distances disulfidize_beta_cys dna_interface_design dock_with_hotspot_place_simultaneously docking_distance_constraints docking_ensemble docking_ensemble_prepack docking_full_protocol docking_local_refine docking_local_refine_min docking_low_res docking_prepack docking_site_constraints doug_dock_design_min_mod2_cal_cal drrafter_error_estimation drrafter_run energy_based_clustering_alpha_aa energy_based_clustering_alpha_aa_bin_analysis energy_based_clustering_alpha_aa_dihedral energy_based_clustering_alpha_aa_scorefile entropy_correction enumerative_sampling enzdes enzscore_filter_dimetal enzscore_filter_dimetal_sym enzscore_filter_ligand enzscore_filter_metal enzscore_filter_metal_sym erraser_minimize evolution exclusively_shared_jumps extract_atomtree_diffs extract_pdbs farfar_mrna farnesyl fast_relax fast_relax_scripts favor_coupling_tensor favor_native_residue features features_database_schema features_parallel features_pdb fiber_diffraction fiber_diffraction_fad fit_helixparams fit_helixparams_a3b fit_helixparams_rms fix_alignment_to_match_pdb fixbb flexpepdock flexpepdock_abinitio fold_and_dock fold_cst_new fold_from_loops fragment_picker fragmentpicker_integration_demo fuzzy ga_ligand_dock ga_ligand_dock_amino_acid ga_ligand_dock_macrocycle gen_lig_grids generate_6Dloopclose genkic_bin_perturbing genkic_lowmemory_mode genkic_rama_filter genkic_ramaprepro_sampling genkic_sugars geometric_solvation glycan_anomers glycan_clash_check glycan_refinment glycan_relax glycan_sequon_scanner glycan_tree_relax glycopeptidedocking glycopeptidedocking_diglyco_long grid_scores_features hbnet_use_input_rot hbonds hbonds_sp2 hbs_design helical_bundle_predict helical_bundle_predict_psipred helical_bundle_predict_psipred_with_helix_globals helical_bundle_predict_sequence helical_bundle_predict_skipping_residues helix_from_sequence hierarchical_clustering homodimer_fnd_ref2015_memb hotspot_graft hotspot_hashing hotspot_stub_constraints hshash_utils hts_io hybridization hydrate hydrate_relax identify_cdr_clusters ig_dump interaction_graph_summary_metric interface_energy inv_kin_lig_loop_design iphold jd2test_PDBIO jd2test_PDBin_mmCIFout jd2test_PDBin_mmCIFout_extra_data_separate jd2test_mmCIFIO jd2test_mmCIFin_PDBout job_definition_script_vars jrelax jscore kinemage_grid_output kinematic_looprelax ld_converter ligand_database_io ligand_dock_7cpa ligand_dock_cholesterol ligand_dock_ensemble ligand_dock_grid ligand_dock_script ligand_motif_design ligand_motif_discovery ligand_motif_identification ligand_water_docking loop_creation loop_grower_N_term_symm loop_hash loop_modeling make_exemplar make_mainchain_potential make_mainchain_potential_symm make_mainchain_potential_symm_preproline make_rot_lib make_symmdef_file match_1c2t match_1n9l match_6cpa match_xml measure_lcaa_radii membrane_abinitio metal_setup metalloprotein_abrelax metalloprotein_broker metropolis_hastings mf_fixbb_des mf_fixbb_sc mf_flexbb_sc mg_modeler mg_modeler_lores mhc_epitope mhc_epitope_nmer_preload min_pack_min minimize_6Dloopclose minimize_with_elec_dens mirror_symm mixed_monte_carlo mm_params mmtfIO_score_test motif_dna_packer_design motif_extraction motif_score_filter mp_dock mp_dock_ensemble mp_dock_prepack mp_dock_setup mp_domain_assembly mp_domain_assembly_FtsQ mp_find_interface mp_interface_statistics mp_ligand_interface mp_loadtime mp_mutate_relax mp_mutate_repack mp_quick_relax_ref2015_memb mp_range_relax mp_relax mp_score_jd2 mp_span_ang_ref2015_memb mp_span_from_pdb mp_symdock mp_symmetry_load mp_transform mp_transform_optimize mp_vis_emb mpi_multistate_design mpil_find_pore_ahelical mpil_find_pore_bbarrel mpil_load_implicit_lipids mr_protocols multistage_rosetta_scripts multistage_rosetta_scripts_clustering mutate ncaa_fixbb ncbb_packer_palette netcharge_design netcharge_design_symm next_generation_KIC noe_assignment non-canonical_connectivities nonideal_rtmin nucleobase_sample_around number_of_residuetypes oligourea_design oligourea_predict oop_create oop_design oop_dock_design orbitals output_schema pH_mode pepspec_anchor_dock peptiderive per_residue_energies per_residue_sc_sasa per_residue_solvent_exposure pertmin phiselector phosphonate place_simultaneously pna pna_base_pairs pocket_measure pocket_relax pocket_suggest_targets polyaramid_test_trivial pose_sewing posttranslationalmod_io ppi_v3_suiteA ppi_v3_suiteB ppi_v3_suiteC ppi_v3_suiteD ppi_v3_suiteE ppi_v3_suiteF ppi_v3_suiteG ppk protocol_metric pwsho pymol_cif r_pdb2top r_rmsf ralford_dump_rotamers range_relax_w_cst rb_recces rdkit_metrics read_polymeric_components readin_dna_rna_protein real_virt_mover recces_turner recon_design relax_w_allatom_cst remodel_disulfides_rosettascripts remodel_helical_repeat repack_with_elec_dens report_hbonds_for_plugin res_lipo_ref2015_memb residue_energy_breakdown resource_database_locator restype_converter rna_add_WC_stats rna_assemble rna_cluster rna_denovo rna_denovo_RNP_low_res rna_denovo_RNP_refine_native rna_denovo_base_pair_constraints rna_denovo_base_pair_setup rna_denovo_bps rna_denovo_bps_fixed_ends rna_denovo_bps_helix_ends rna_denovo_dna_bridge rna_denovo_fragment_homology_exclusion rna_denovo_grid_vdw rna_denovo_lariat rna_denovo_new_FT_2in_dens rna_denovo_new_FT_5P_j12_leadzyme rna_denovo_new_FT_RNP_2prot_dens rna_denovo_new_FT_rna_two_chains rna_denovo_new_libs rna_denovo_symm_hack rna_design rna_farfar_block_stack rna_farfar_noncanonical_hairpin rna_farfar_syn_chi_res rna_helix rna_minimize rna_minimize_6D_loop_close rna_motif rna_predict_chem_map rna_puzzle11_H2H3H4_run3_connectU40 rna_puzzle12_P5P6P7_DMS rna_puzzle5_P15P3P8_noP4P6_4RB_G208phosphate_ligation rna_puzzle5_p2_GAAA_mini rna_puzzle6_U75G76A77_on_thread1 rna_puzzle6_j67_into_p6p7rigidbody_thread1 rna_ribosome_tether rna_score rna_screen_phosphates rnp_ddg_calc_mut rnp_ddg_calc_wt rnp_ddg_relax_command_1 rnp_ddg_relax_command_2 rollmover rosetta_scripts_hbond_options rosetta_scripts_include rosetta_scripts_info rosetta_scripts_jd3 rosetta_scripts_loops rosetta_scripts_setup rosie_ligand_docking rotamer_probability rotamer_recovery rotamer_recovery_compare_two_structures rs_flexbbmoves rs_loophash sample_seq_from_probs sasa_metric_options score12_docking score_aln score_jd2 score_only_silence sdf_reader secondary_structure_output seed_ensemble_JD2_JI select_best_unique_ligand_poses selected_residue_count_metric sequence_tolerance set_torsion shobuns silent2frag simple_cycpep_predict simple_cycpep_predict_1_4_bbmb simple_cycpep_predict_angle simple_cycpep_predict_anglelength simple_cycpep_predict_beta_thioether_lariat simple_cycpep_predict_cartesian simple_cycpep_predict_cispro simple_cycpep_predict_cterm_isopeptide_lariat simple_cycpep_predict_cterm_isopeptide_lariat_tailless simple_cycpep_predict_design simple_cycpep_predict_nmethyl simple_cycpep_predict_nterm_isopeptide_lariat simple_cycpep_predict_nterm_isopeptide_lariat_tailless simple_cycpep_predict_octahedral_metal simple_cycpep_predict_peptoid simple_cycpep_predict_setting simple_cycpep_predict_sidechain_isopeptide simple_cycpep_predict_sidechain_isopeptide_reverse simple_cycpep_predict_square_planar_metal simple_cycpep_predict_square_pyramidal_metal simple_cycpep_predict_symm_gly simple_cycpep_predict_tbmb simple_cycpep_predict_terminal_disulfide simple_cycpep_predict_terminal_disulfide_internal_permutations simple_cycpep_predict_terminal_disulfide_tails simple_cycpep_predict_tetrahedral_metal simple_cycpep_predict_tetrahedral_metal_asp simple_cycpep_predict_thioether_cis_sampling simple_cycpep_predict_thioether_lariat simple_cycpep_predict_tma simple_cycpep_predict_trigonal_planar_metal simple_cycpep_predict_trigonal_pyramidal_metal simple_glycosylation simple_glycosylation_alternate_AAs simple_grafting_movers simple_metric_cache simple_metric_features simple_metric_filter simple_metrics simple_metrics_in_protocols simple_metrics_per_residue site_constraint small_molecule_lattice_dock splice_in_4loops_longer splice_in_4loops_shorter splice_out_H1_H2_longer splice_out_H1_H2_same splice_out_H1_H2_shorter splice_out_H3_longer splice_out_H3_same splice_out_H3_shorter splice_out_L1_L2_longer splice_out_L1_L2_same splice_out_L1_L2_shorter splice_out_L3_longer splice_out_L3_same splice_out_L3_shorter startfrom_file stepwise_lores stored_residue_subset struc_set_fragment_picker super_aln supercharge swa_protein_CCDclose swa_protein_build_at_Cterminus swa_protein_build_at_Nterminus swa_protein_cluster swa_protein_combine_loops swa_protein_loop_sampler swa_protein_prepack swa_rna_erraser swa_rna_gagu_01_append swa_rna_gagu_02_prepend swa_rna_gagu_03_append_to_silent swa_rna_gagu_04_clustering swa_rna_gagu_05_prepend_to_5primeterminus swa_rna_gagu_06_append_to_3primeterminus swa_rna_gagu_07_prepend_dinucleotide swa_rna_gagu_08_append_dinucleotide swa_rna_gagu_09_sample_virtual_ribose swa_rna_gagu_10_prepend_and_ccd_close swa_rna_gagu_11_append_and_ccd_close swa_rna_gagu_12_helix_addition swa_rna_gagu_13_chunk_combination_and_closure swa_rna_gagu_14_combine_long_loop_filtering swa_rna_gagu_15_combine_long_loop_sampling swa_rna_gagu_16_prepend_dinucleotide_on_dinucleotide swa_rna_gagu_17_append_floating_base swa_rna_gagu_18_rebuild_bulge swa_rna_gagu_19_prepend_floating_base_by_jump swa_rna_gagu_20_append_floating_base_by_jump swa_rna_gagu_21_prepend_dinucleotide_on_dinucleotide_by_jump swa_rna_gagu_22_prepend_and_kic_close swa_rna_gagu_23_append_and_kic_close swa_rna_loop_clusterer swa_rna_loop_sampler sweep_respair_energies swm_add_rosettascripts swm_beta_peptide_loop swm_build_full_model swm_dna_bridge swm_dna_loop swm_general_polymer_sampler swm_l_rna swm_protein_CCDmove swm_protein_from_scratch swm_protein_loop_sampler swm_protein_move_inside_coiledcoil_by_bond swm_protein_move_inside_helix_by_bond swm_protein_preminimize swm_rna_base_pair_constraints swm_rna_checkpoint_partition swm_rna_fourwayjunction swm_rna_loop_design swm_rna_move_align_dock swm_rna_move_inside_helix_by_bond swm_rna_move_inside_helix_by_jump swm_rna_move_two_strands swm_rna_nickedhelix swm_rna_protonated_adenosine swm_rna_singleloop swm_rna_srl_triplet symm_disulfidize symm_rotamer_boltzmann symmetric_docking symmetry_data_resource symmetry_multicomponent target_clash tcrmodel template_features test1_benchmark test_computed_saxs_spectrum test_d_l_readin test_energy_method_options thermal_sampler threefold_symm_peptide_design threefoldlinkermover_tbmb threefoldlinkermover_tbmb_symmetric tna_base_pairs torsion_restricted_sampling trRosettaConstraintGenerator_rosettascripts trRosettaProtocolMover_rosettascripts trRosettaProtocolMover_rosettascripts_diskwrite trRosettaProtocolMover_rosettascripts_diskwrite_only validate_database vancomycin vip voids_penalty_energy_design voids_penalty_energy_design_symmetry write_mol_file zinc_heterodimer zinc_homodimer_design zinc_homodimer_setup

Test: linux.clang.tensorflow.integration.tensorflow

Failed sub-tests (click for more details):
PTMPrediction abinitio_with_trRosetta basic_gcn_tensorflow_test esm_model_perplexity smart_annealer tensorflow_connection_test tensorflow_manager tensorflow_simple_model_load_and_evaluate trRosetta trRosettaConstraintGenerator trRosettaConstraintGenerator_rosettascripts trRosettaProtocolMover trRosettaProtocolMover_rosettascripts trRosettaProtocolMover_rosettascripts_diskwrite trRosettaProtocolMover_rosettascripts_diskwrite_only

Test: linux.gcc.cxx11thread.integration.thread

Failed sub-tests (click for more details):
fragment_picker multithreaded_fastdesign multithreaded_fixbb multithreaded_packrotamersmover test_rosetta_thread_manager_advanced_API test_rosetta_thread_manager_basic_API

Test: mac.clang.python39.integration

Failed sub-tests (click for more details):
AddConstraintsToCurrentConformationMover AlignPDBInfoToSequences AnchorFinder AnchoredDesign AnchoredPDBCreator BFactorSelector BuildPeptide CCS_PARCS ContactMolecularSurface DARC_electrostatics DARC_make_ray_files DARC_sampling_on_the_fly DARC_shapeonly DumpTrajectoryEnergy DumpTrajectoryEnergy_packing Enzrevert_xml FavorSequenceProfileMover FilterReportAsPoseExtraScoresMover FloppyTail HDXEnergy InterfaceAnalyzer InterfaceAnalyzer_allscores InterfaceAnalyzer_bothpack InterfaceAnalyzer_ligand InterfaceAnalyzer_metrics InterfaceAnalyzer_prepack InterfaceAnalyzer_resfile InterfaceAnalyzer_tracer InterfaceDdG KIC_refine KIC_vicinity KIC_with_fragments LoopAnalyzer LoopLengthChange ModifyVariantTypeMover PDB_diagnostic ProQ RBOut RescorePDDF ResidueDisorder RunSimpleMetric_b_factor_test SID_ERMS_prediction SID_rescore SSElementSelector SnugDock ThreadingInputter UBQ_E2_thioester UBQ_E2_thioester_extra_bodies UBQ_E2_thioester_two_ubiquitins UBQ_Gp_CYD-CYD UBQ_Gp_LYX-Cterm abinitio add_helix_sequence_constraints add_helix_sequence_constraints_advanced_setup add_job_pair_data angle_recovery_stats antibody_H3 antibody_H3_camelid antibody_designer antibody_designer_camelid antibody_designer_xml antibody_graft antibody_numbering_converter assemble_domains_jd2 auto-drrafter_setup_run_R1 auto-drrafter_setup_run_R2 auto-drrafter_setup_run_R3 autoNOE_rosetta autosetup_metals_centroid backrub backrub_interface_ddG backrub_pilot balancedKIC batch_relax beta_strand_homodimer binselector binselector_probins broker broker_membrane burial_measure_centroid buried_unsat_kinemage buried_unsat_voids_hbnet_design buried_unsat_voids_hbnet_design_symm c-term_conjugation calculate_sasa cart_min_glycans cartesianddg ccd_ends_graft_mover_rs centroid_disulfide_scores centroid_from_fullatom cl_complex_rescore classic_relax_1a19 cleanAlignment cluster cluster_alns cluster_filter cmaes_minimizer coarse_rna_scoring combine_silent constel constraints_metric contactMap continuous_sewing_hasher control_flow_rs count_cycpep_sequences coupled_moves crankshaft_flip create_clash-based_repack_shell create_sequence_motif crossaln crosslinkermover_1_4_bbmb_asymm crosslinkermover_1_4_bbmb_c2_symmetry crosslinkermover_1_4_bbmb_s2_symm crosslinkermover_octahedral crosslinkermover_octahedral_s2_symm crosslinkermover_square_planar crosslinkermover_square_planar_d2_symm crosslinkermover_square_pyramidal crosslinkermover_tetrahedral_metal crosslinkermover_tetrahedral_metal_asp crosslinkermover_tetrahedral_metal_c2_symmetry crosslinkermover_tetrahedral_metal_d2_symmetry crosslinkermover_thioether crosslinkermover_tma crosslinkermover_tma_symm crosslinkermover_trigonal_planar crosslinkermover_trigonal_planar_c3_symm crosslinkermover_trigonal_pyramidal crosslinkermover_trigonal_pyramidal_c3_symm cs_rosetta_rna cst_info cstfile_to_theozyme_pdb custom_basetype_packer_palette cyclization cycpep_design_pipeline cycpep_rdkit_metric cycpep_rigid_body_permutation_mover cycpep_symmetry_filter d_workflow database_jd2_compact_io database_jd2_io database_session_resource ddG_ensemble ddG_of_mutation ddG_scan density_denovo density_refine density_refine_symm density_tools design_glycans design_w_custom_palette-CAAs design_w_custom_palette-NCAAs design_w_custom_palette-RNA dgdp_aio dgdp_script dihedral_constraint_generator discontinuous_sewing_hasher distances disulfidize_beta_cys dna_interface_design dock_with_hotspot_place_simultaneously docking_distance_constraints docking_ensemble docking_ensemble_prepack docking_full_protocol docking_local_refine docking_local_refine_min docking_low_res docking_prepack docking_site_constraints doug_dock_design_min_mod2_cal_cal drrafter_error_estimation drrafter_run energy_based_clustering_alpha_aa energy_based_clustering_alpha_aa_bin_analysis energy_based_clustering_alpha_aa_dihedral energy_based_clustering_alpha_aa_scorefile entropy_correction enumerative_sampling enzdes enzscore_filter_dimetal enzscore_filter_dimetal_sym enzscore_filter_ligand enzscore_filter_metal enzscore_filter_metal_sym erraser_minimize evolution exclusively_shared_jumps extract_atomtree_diffs extract_pdbs farfar_mrna farnesyl fast_relax fast_relax_scripts favor_coupling_tensor favor_native_residue features features_database_schema features_parallel features_pdb fiber_diffraction fiber_diffraction_fad fit_helixparams fit_helixparams_a3b fit_helixparams_rms fix_alignment_to_match_pdb fixbb flexpepdock flexpepdock_abinitio fold_and_dock fold_cst_new fold_from_loops fragment_picker fragmentpicker_integration_demo fuzzy ga_ligand_dock ga_ligand_dock_amino_acid ga_ligand_dock_macrocycle gen_lig_grids generate_6Dloopclose genkic_bin_perturbing genkic_lowmemory_mode genkic_rama_filter genkic_ramaprepro_sampling genkic_sugars geometric_solvation glycan_anomers glycan_clash_check glycan_refinment glycan_relax glycan_sequon_scanner glycan_tree_relax glycopeptidedocking glycopeptidedocking_diglyco_long grid_scores_features hbnet_use_input_rot hbonds hbonds_sp2 hbs_design helical_bundle_predict helical_bundle_predict_psipred helical_bundle_predict_psipred_with_helix_globals helical_bundle_predict_sequence helical_bundle_predict_skipping_residues helix_from_sequence hierarchical_clustering homodimer_fnd_ref2015_memb hotspot_graft hotspot_hashing hotspot_stub_constraints hshash_utils hts_io hybridization hydrate hydrate_relax identify_cdr_clusters ig_dump interaction_graph_summary_metric interface_energy inv_kin_lig_loop_design inverse_rotamer_remodel iphold jd2test_PDBIO jd2test_PDBin_mmCIFout jd2test_PDBin_mmCIFout_extra_data_separate jd2test_mmCIFIO jd2test_mmCIFin_PDBout job_definition_script_vars jrelax jscore kinemage_grid_output kinematic_looprelax ld_converter ligand_database_io ligand_dock_7cpa ligand_dock_cholesterol ligand_dock_ensemble ligand_dock_grid ligand_dock_script ligand_motif_design ligand_motif_discovery ligand_motif_identification ligand_water_docking loop_creation loop_grower_N_term_symm loop_hash loop_modeling make_exemplar make_mainchain_potential make_mainchain_potential_symm make_mainchain_potential_symm_preproline make_rot_lib make_symmdef_file match_1c2t match_1n9l match_6cpa match_xml measure_lcaa_radii membrane_abinitio membrane_relax membrane_relax_hbond metal_setup metalloprotein_abrelax metalloprotein_broker metropolis_hastings mf_fixbb_des mf_fixbb_sc mf_flexbb_sc mg_modeler mg_modeler_lores mhc_epitope mhc_epitope_nmer_preload min_pack_min minimize_6Dloopclose minimize_with_elec_dens mirror_symm mixed_monte_carlo mm_params mmtfIO_score_test motif_dna_packer_design motif_extraction motif_score_filter mp_dock mp_dock_ensemble mp_dock_prepack mp_dock_setup mp_domain_assembly mp_domain_assembly_FtsQ mp_find_interface mp_interface_statistics mp_ligand_interface mp_loadtime mp_mutate_relax mp_mutate_repack mp_quick_relax_ref2015_memb mp_range_relax mp_relax mp_relax_w_ligand mp_score_jd2 mp_span_ang_ref2015_memb mp_span_from_pdb mp_symdock mp_symmetry_load mp_transform mp_transform_optimize mp_vis_emb mpi_multistate_design mpil_find_pore_ahelical mpil_find_pore_bbarrel mpil_load_implicit_lipids mr_protocols multistage_rosetta_scripts multistage_rosetta_scripts_clustering mutate ncaa_fixbb ncbb_packer_palette netcharge_design netcharge_design_symm next_generation_KIC noe_assignment non-canonical_connectivities nonideal_rtmin nucleobase_sample_around number_of_residuetypes oligourea_design oligourea_predict oop_create oop_design oop_dock_design orbitals output_schema pH_mode pepspec pepspec_anchor_dock peptiderive per_residue_energies per_residue_sc_sasa per_residue_solvent_exposure pertmin phiselector phosphonate place_simultaneously pna pna_base_pairs pocket_measure pocket_relax pocket_suggest_targets polyaramid_test_trivial pose_sewing posttranslationalmod_io ppi_v3_suiteA ppi_v3_suiteB ppi_v3_suiteC ppi_v3_suiteD ppi_v3_suiteE ppi_v3_suiteF ppi_v3_suiteG ppk protocol_metric pwsho pymol_cif r_pdb2top r_rmsf ralford_dump_rotamers range_relax_w_cst rb_recces rdkit_metrics read_polymeric_components readin_dna_rna_protein real_virt_mover recces_turner recon_design relax_w_allatom_cst remodel remodel_disulfides remodel_disulfides_rosettascripts remodel_helical_repeat repack_with_elec_dens report_hbonds_for_plugin res_lipo_ref2015_memb residue_energy_breakdown resource_database_locator restype_converter rna_add_WC_stats rna_assemble rna_cluster rna_denovo rna_denovo_RNP_low_res rna_denovo_RNP_refine_native rna_denovo_base_pair_constraints rna_denovo_base_pair_setup rna_denovo_bps rna_denovo_bps_fixed_ends rna_denovo_bps_helix_ends rna_denovo_dna_bridge rna_denovo_fragment_homology_exclusion rna_denovo_grid_vdw rna_denovo_lariat rna_denovo_new_FT_2in_dens rna_denovo_new_FT_5P_j12_leadzyme rna_denovo_new_FT_RNP_2prot_dens rna_denovo_new_FT_rna_two_chains rna_denovo_new_libs rna_denovo_symm_hack rna_design rna_farfar_block_stack rna_farfar_noncanonical_hairpin rna_farfar_syn_chi_res rna_helix rna_minimize rna_minimize_6D_loop_close rna_motif rna_predict_chem_map rna_puzzle11_H2H3H4_run3_connectU40 rna_puzzle12_P5P6P7_DMS rna_puzzle5_P15P3P8_noP4P6_4RB_G208phosphate_ligation rna_puzzle5_p2_GAAA_mini rna_puzzle6_U75G76A77_on_thread1 rna_puzzle6_j67_into_p6p7rigidbody_thread1 rna_ribosome_tether rna_score rna_screen_phosphates rnp_ddg_calc_mut rnp_ddg_calc_wt rnp_ddg_relax_command_1 rnp_ddg_relax_command_2 rollmover rosetta_scripts_hbond_options rosetta_scripts_include rosetta_scripts_info rosetta_scripts_jd3 rosetta_scripts_loops rosetta_scripts_setup rosie_ligand_docking rotamer_probability rotamer_recovery rotamer_recovery_compare_two_structures rs_flexbbmoves rs_loophash sample_seq_from_probs sasa_metric_options score12_docking score_aln score_jd2 score_only_silence sdf_reader secondary_structure_output seed_ensemble_JD2_JI select_best_unique_ligand_poses selected_residue_count_metric sequence_tolerance set_torsion shobuns silent2frag simple_cycpep_predict simple_cycpep_predict_1_4_bbmb simple_cycpep_predict_angle simple_cycpep_predict_anglelength simple_cycpep_predict_beta_thioether_lariat simple_cycpep_predict_cartesian simple_cycpep_predict_cispro simple_cycpep_predict_cterm_isopeptide_lariat simple_cycpep_predict_cterm_isopeptide_lariat_tailless simple_cycpep_predict_design simple_cycpep_predict_nmethyl simple_cycpep_predict_nterm_isopeptide_lariat simple_cycpep_predict_nterm_isopeptide_lariat_tailless simple_cycpep_predict_octahedral_metal simple_cycpep_predict_peptoid simple_cycpep_predict_setting simple_cycpep_predict_sidechain_isopeptide simple_cycpep_predict_sidechain_isopeptide_reverse simple_cycpep_predict_square_planar_metal simple_cycpep_predict_square_pyramidal_metal simple_cycpep_predict_symm_gly simple_cycpep_predict_tbmb simple_cycpep_predict_terminal_disulfide simple_cycpep_predict_terminal_disulfide_internal_permutations simple_cycpep_predict_terminal_disulfide_tails simple_cycpep_predict_tetrahedral_metal simple_cycpep_predict_tetrahedral_metal_asp simple_cycpep_predict_thioether_cis_sampling simple_cycpep_predict_thioether_lariat simple_cycpep_predict_tma simple_cycpep_predict_trigonal_planar_metal simple_cycpep_predict_trigonal_pyramidal_metal simple_glycosylation simple_glycosylation_alternate_AAs simple_grafting_movers simple_metric_cache simple_metric_features simple_metric_filter simple_metrics simple_metrics_in_protocols simple_metrics_per_residue site_constraint small_molecule_lattice_dock splice_in_4loops_longer splice_in_4loops_shorter splice_out_H1_H2_longer splice_out_H1_H2_same splice_out_H1_H2_shorter splice_out_H3_longer splice_out_H3_same splice_out_H3_shorter splice_out_L1_L2_longer splice_out_L1_L2_same splice_out_L1_L2_shorter splice_out_L3_longer splice_out_L3_same splice_out_L3_shorter startfrom_file stepwise_lores stored_residue_subset struc_set_fragment_picker super_aln supercharge swa_protein_CCDclose swa_protein_build_at_Cterminus swa_protein_build_at_Nterminus swa_protein_cluster swa_protein_combine_loops swa_protein_loop_sampler swa_protein_prepack swa_rna_erraser swa_rna_gagu_01_append swa_rna_gagu_02_prepend swa_rna_gagu_03_append_to_silent swa_rna_gagu_04_clustering swa_rna_gagu_05_prepend_to_5primeterminus swa_rna_gagu_06_append_to_3primeterminus swa_rna_gagu_07_prepend_dinucleotide swa_rna_gagu_08_append_dinucleotide swa_rna_gagu_09_sample_virtual_ribose swa_rna_gagu_10_prepend_and_ccd_close swa_rna_gagu_11_append_and_ccd_close swa_rna_gagu_12_helix_addition swa_rna_gagu_13_chunk_combination_and_closure swa_rna_gagu_14_combine_long_loop_filtering swa_rna_gagu_15_combine_long_loop_sampling swa_rna_gagu_16_prepend_dinucleotide_on_dinucleotide swa_rna_gagu_17_append_floating_base swa_rna_gagu_18_rebuild_bulge swa_rna_gagu_19_prepend_floating_base_by_jump swa_rna_gagu_20_append_floating_base_by_jump swa_rna_gagu_21_prepend_dinucleotide_on_dinucleotide_by_jump swa_rna_gagu_22_prepend_and_kic_close swa_rna_gagu_23_append_and_kic_close swa_rna_loop_clusterer swa_rna_loop_sampler sweep_respair_energies swm_add_rosettascripts swm_beta_peptide_loop swm_build_full_model swm_dna_bridge swm_dna_loop swm_general_polymer_sampler swm_l_rna swm_protein_CCDmove swm_protein_from_scratch swm_protein_loop_sampler swm_protein_move_inside_coiledcoil_by_bond swm_protein_move_inside_helix_by_bond swm_protein_preminimize swm_rna_base_pair_constraints swm_rna_checkpoint_partition swm_rna_fourwayjunction swm_rna_loop_design swm_rna_move_align_dock swm_rna_move_inside_helix_by_bond swm_rna_move_inside_helix_by_jump swm_rna_move_two_strands swm_rna_nickedhelix swm_rna_protonated_adenosine swm_rna_singleloop swm_rna_srl_triplet symm_disulfidize symm_rotamer_boltzmann symmetric_docking symmetry_data_resource symmetry_multicomponent target_clash tcrmodel template_features test1_benchmark test_computed_saxs_spectrum test_d_l_readin test_energy_method_options thermal_sampler threefold_symm_peptide_design threefoldlinkermover_tbmb threefoldlinkermover_tbmb_symmetric tna_base_pairs torsion_restricted_sampling trRosettaConstraintGenerator_rosettascripts trRosettaProtocolMover_rosettascripts trRosettaProtocolMover_rosettascripts_diskwrite trRosettaProtocolMover_rosettascripts_diskwrite_only validate_database vancomycin vip voids_penalty_energy_design voids_penalty_energy_design_symmetry write_mol_file zinc_heterodimer zinc_homodimer_design zinc_homodimer_setup

Test: ubuntu-20.04.clang.python36.scientific.make_fragments.debug

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

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Test: ubuntu-20.04.clang.python36.scientific.mp_f19_ddG_of_mutation.debug

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Test: ubuntu-20.04.clang.python36.scientific.mp_f19_ddG_of_mutation

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Test: ubuntu-20.04.clang.python36.scientific.mp_f19_decoy_discrimination.debug

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Test: ubuntu-20.04.clang.python36.scientific.mp_f19_decoy_discrimination

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Test: ubuntu-20.04.clang.python36.scientific.mp_f19_tilt_angle.debug

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Test: ubuntu-20.04.clang.python36.scientific.mp_f19_tilt_angle

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

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Test: ubuntu-20.04.clang.python36.scientific.protein_data_bank_diagnostic.full

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Test: ubuntu-22.04.gcc.python39.unit

Failed sub-tests (click for more details):
protocols:FeaturesReporterTests:test_identifier_generation protocols:FeaturesReporterTests:test_main protocols:FeaturesReporterTests:test_trajectory_report_to_db protocols:RRReporterSQLiteTests:test_RRReporterSQLite_features protocols:RRReporterSQLiteTests:test_RRReporterSQLite_full protocols:SandwichFeaturesTests:test_main

branch: rosetta:main 「№62074」
Commited by: Rocco Moretti
GitHub commit link: 「6d17a981ac8f52e4」
Difference from previous tested commit: code diff
Commit date: 2024-01-10 14:32:31

	linux.clang	linux.gcc	linux.srlz	mac.clang
debug
release
unit

Update observers' file for the master->main branch name change. (#4)

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Test: linux.gcc.mpi.serialization.integration.mpi

Failed sub-tests (click for more details):
replica_docking

Test: linux.clang.integration.release_debug_no_symbols

Failed sub-tests (click for more details):
small_molecule_lattice_dock

branch: rosetta:main 「№62073」
Commited by: Rocco Moretti
GitHub commit link: 「5467789e2fc96938」
Difference from previous tested commit: code diff
Commit date: 2024-01-10 13:45:51

	linux.clang	linux.gcc	linux.srlz	mac.clang
debug
release
unit

Adjust the git submodule paths for Forking potential. (#3) We use relative paths for many of the RosettaCommons submodules, to allow for https/ssh flexibility. However, for the open repository if someone were working off a fork, they wouldn't be able to get the submodules unless they also forked the submodule. To fix that, we can be explicit about the RosettaCommons organization in the submodule URL. This PR also updates the tools repo and (most of) the benchmark tests to use the main branch instead of the master branch.

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Test: linux.clang.code_quality.submodule_regression

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Test: linux.gcc.mpi.serialization.integration.mpi

Failed sub-tests (click for more details):
replica_docking

Test: linux.clang.performance

Failed sub-tests (click for more details):
instantiate_modules_simple_metrics

Test: linux.clang.profile

Failed sub-tests (click for more details):
abinitio

branch: rosetta:main 「№62072」
Commited by: Sergey Lyskov
GitHub commit link: 「01e90d68934463a1」「№1」
Difference from previous tested commit:
Commit date: 2024-01-08 17:26:13

	linux.clang	linux.gcc	linux.srlz	mac.clang
debug
release
unit

Merge pull request #1 from lyskov/main fixing code_quality tests fixing version script

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Test: ubuntu.gcc.code_quality.merge_size

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Test: linux.clang.code_quality.submodule_regression

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Test: linux.gcc.mpi.serialization.integration.mpi

Failed sub-tests (click for more details):
replica_docking

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