commit 36665092fdf1cd840a11153603bd540a2d40e383 Merge: d0c9f30 1effab6 Date: Sat Oct 19 15:21:32 2019 -0400 Merge pull request #4291 from RosettaCommons/vmullig/bind_fragmentstore_vartypes_to_python Bind FragmentStore variables to allow access to Python. This incorporates changes from Brian Weitzner and Bobby Langan, and suggestions from Sergey Lyskov. commit d0c9f301fdc65bf947176317fed179eacaac1e16 Merge: d5d2eb5 077e824 Date: Sat Oct 19 14:28:50 2019 -0400 Merge pull request #4301 from RosettaCommons/vmullig/clean_up_new_in_header Removing instances of make_shared in header; moving to cc file. commit d5d2eb54fc225a1bffe31c5c9856171bd411cd52 Merge: 9fc7493 56905a7 Date: Sat Oct 19 11:15:44 2019 -0500 Merge pull request #4300 from RosettaCommons/roccomoretti/pyrosetta_nocrash Turn off crash reporter for PyRosetta The crash reporter system isn't really well suited for PyRosetta. I thought I had turned it off, but it turns out the PyRosetta build is getting its settings from somewhere else these days. commit 9fc74931008157c7a9e880ca90542b26655c82ac Merge: ede810e 6c6344f Date: Fri Oct 18 15:11:49 2019 -0400 Merge pull request #4307 from RosettaCommons/JackMaguire/missingsemicolon Fixing bug reported here: https://www.rosettacommons.org/node/10662 commit ede810effc721a6d7064ecd1492264e16d56a849 Merge: 2cfb014 1d67038 Date: Fri Oct 18 00:11:44 2019 -0400 Merge pull request #4305 from RosettaCommons/vmullig/explicit_genkic_error Making a GenKIC error more explicit. commit 2cfb014197a83bb48d8dd4a64a56999bb587f664 Merge: febd1de 351cd48 Date: Thu Oct 17 15:22:17 2019 -0700 Merge pull request #4134 from RosettaCommons/bcov/MaxHBondEnergy2 Change MAX_HB_ENERGY to an option and add to BUNSFilter commit febd1de7eaa847d3b2fde82590bbdbdaf36fdca1 Merge: e065c00 ea05074 Date: Thu Oct 17 17:15:47 2019 -0400 Merge pull request #4302 from RosettaCommons/vmullig/remove_XRW_TEMP_lines_from_codebase Removing the irritating XRW TEMP lines that are cluttering up the codebase. commit e065c00d3604be63a8c1185fb7429419bd95d96e Merge: 3baa0b8 cf5b35e Date: Thu Oct 17 14:39:48 2019 -0400 Merge pull request #4299 from RosettaCommons/vmullig/better_jd2_termination_message I don't know what "Got some signal... It is: 15" means, and neither should a user. I'm trying to clarify some of the error messages that JD2 produces on abnormal termination. commit 3baa0b8a57eaac78fe709aa425c0c5b243c2ed23 Merge: 7489d1c 8b63b77 Date: Wed Oct 16 17:17:35 2019 -0400 Merge pull request #4298 from RosettaCommons/vmullig/fix_gcc_9_build Fixing compilation on gcc 9.1.0 by initializing some uninitialized vectors and matrices. commit 7489d1c37e0a97d5c21ace797f7230b931cbf617 Merge: d226030 56d5fa7 Date: Mon Oct 14 12:36:49 2019 -0400 Merge pull request #4061 from RosettaCommons/jkrys/fragments_picking_test Jkrys/fragments picking test - Justyna's fragment picking test commit d226030c7ae196b747d69eaa764c6bcc8005d4f2 Merge: 115fa80 8ffe9c6 Date: Mon Oct 14 11:27:48 2019 -0400 Merge pull request #4229 from RosettaCommons/parryc_att3 Parryc att3 commit 115fa80f4976a32f4156ea85b959fb9337826566 Merge: 74f2293 6f5f650 Date: Sun Oct 13 13:44:51 2019 -0700 Merge pull request #4292 from RosettaCommons/dimaio/glycan_fixes_3 Fix typo in N4-acetylation patch commit 74f22930f025e330fe54d8b2273b668b17d72a81 Merge: 52692eb 6338c98 Date: Sun Oct 13 10:29:14 2019 -0700 Merge pull request #4293 from RosettaCommons/klimaj/viewer_docs Update documentation of pyrosetta.distributed.viewer commit 52692eb4e4d559958744a1d890acadc53b630a64 Merge: 94f6040 b92726e Date: Fri Oct 11 19:42:48 2019 -0400 Merge pull request #4276 from RosettaCommons/vmullig/fix_pose_from_sfr_builder Fix a bug in the PoseFromSFRBuilder The -in:Ctermini and -in:Ntermini options aren't working as expected. This ensures that, if the user uses these, they properly apply termini only to those chains that are listed. This also adds a unit test for the desired functionality. commit 94f6040c83f5106fd0476510c763efea213987bf Merge: 8609e6b 5c042f7 Date: Fri Oct 11 16:34:08 2019 -0700 Merge pull request #4267 from RosettaCommons/danpf/denovo_dump_pdb make debug denovo_density dump pdb not text commit 8609e6b76dd3af30aee46a807936985ac1bdff5a Merge: c539e48 de2cecd Date: Fri Oct 11 18:32:30 2019 -0400 Merge pull request #4285 from RosettaCommons/vmullig/fix_rollmover_again Trying to fix Rollmover ubsan test. I think the problem is that the Rollmover doesn't initialize all of its variables in both constructors. This creates problems on copying, when, for example, a boolean variable is initialized with a non-binary value. commit c539e482f684c2c1319f99193cc03b51fad0dab8 Merge: 4d45638 c35ca8f Date: Fri Oct 11 13:41:18 2019 -0700 Merge pull request #4279 from RosettaCommons/klimaj/update_notebooks Update PyRosetta.notebooks submodule, and add serialization build and external packages commit 4d45638c4b09c264a65b7af3ee0acfa9585063f1 Merge: 3955550 af72ee2 Date: Fri Oct 11 13:34:28 2019 -0400 Merge pull request #4284 from RosettaCommons/jkleman/SciBen_fixes_and_cutoffs Jkleman/sci ben fixes and cutoffs Fixing a bunch of small things in various scientific tests. For instance, some cutoffs to make them pass. * mp_symdock still needs to be fixed, this is a bigger issue next on my list * dock_glycans requires some fixes and thresholds adjusted still, next on my list commit 3955550348d10c0b8456b7facfed1b46d6142ece Merge: 9f9005b d9b1faf Date: Thu Oct 10 19:50:58 2019 -0400 Merge pull request #4288 from RosettaCommons/vmullig/add_pnear_for_sci_tests Adding PNear calculator to quality_measures.py in the scientific tests commit 9f9005b67cd2faed24aef294f2d60939bd0efe29 Merge: 8935190 dd3c749 Date: Thu Oct 10 15:21:03 2019 -0500 Merge pull request #4281 from RosettaCommons/roccomoretti/clang_tidy_test_fixes Fixes for clang-tidy issues This merge both adds a new test server test which runs clang-tidy on the Rosetta code base, as well as fixing a number of issues which the default clang-tidy settings identify. (Mostly using virtual functions in constructors and destructors, but a smattering of other issues.) There are a couple of places where the current (C++ standard-mandated) behavior probably isn't what is intended, but I've added comments to those, so hopefully people looking at it in the future can figure out if they want/need to change things. commit 89351902936639bf5098d0db3bf4ff02a5e5852d Merge: 9b40831 c8fa3e4 Date: Thu Oct 10 12:16:38 2019 -0700 Merge pull request #4282 from RosettaCommons/dimaio/glycan_cartrefine_fixes_2 More fixes for glycans: - fix amide H generation for N acetylation patches - fix bug with symmetrization of poses containing free glycans commit 9b408312222ba9d113da7aeafaebdf709533660a Merge: 733259d b095818 Date: Thu Oct 10 11:17:28 2019 -0400 Merge pull request #3858 from RosettaCommons/JWLabonte/sugars/scientific_benchmarking Carbohydrates: Adding scientific benchmark for dock_glycans protocol tests still failing, cutoffs will be adjusted after talking with Labonte commit 733259da8aef42ce0a2e778fb5046d3a3a6b47f8 Merge: aeda51e 53dadb8 Date: Wed Oct 9 13:11:50 2019 -0400 Merge pull request #4280 from RosettaCommons/everyday847/fix_scientific_tests Fix scientific test thresholds for RNA tests- Thanks Andy! commit aeda51ea830d1d315912d2563a754cb38d9e49b8 Merge: f05cf97 824bd5f Date: Mon Oct 7 17:21:58 2019 -0600 Merge pull request #4269 from RosettaCommons/sergey/binder PyRosetta update: - Updating Binder submodule - fixing RotamerSets → RotamerSetsBase conversion issue - adding inheritance test - adding core.RotamerSets test commit f05cf97f6f4578019e0f35299af16ced09c66773 Merge: d5cc5b8 366b92f Date: Mon Oct 7 15:57:54 2019 -0400 Merge pull request #4227 from RosettaCommons/rfalford12/fix-mp-docking-tests Rebecca's fix to mp_dock and mp_symdock - I thought this was merged weeks ago but in fact, I missed it. Thanks Rebecca!!! commit d5cc5b88fe14ada49bf2ac1ca1c8305e75c954f7 Merge: 2df5261 b325ccd Date: Mon Oct 7 10:36:05 2019 -0600 Merge pull request #4272 from RosettaCommons/sergey/notebook Updating `PyRosetta4.notebook` test: - adding DEBUG environment variable - refactoring execution to run in parallel - switching to use iPython during execution - adding matplotlib and biopython packages commit 2df5261739aafedd031ebe9fb394deecf4cc0ed9 Date: Sun Oct 6 18:27:33 2019 -0400 RosettaAI: Setting rosetta_scripts_scripts submodule to latest origin/master version. commit c4c324751f5a3ce5a53936790378072e8302b7c9 Merge: df27cea 5493a3c Date: Sun Oct 6 15:42:24 2019 -0400 Merge pull request #4275 from RosettaCommons/vmullig/fix_macos_compilation Comment out unused variable in RollMover. This was preventing compilation on my Mac with Clang 11.0.0. (Note that Clang 9 is used on the test server for the MacOS compilation test.) commit df27ceab8379f26801cbde91f9df00fb1192f4ed Merge: 952a6f5 26f061b Date: Sat Oct 5 15:44:57 2019 -0400 Merge pull request #4273 from RosettaCommons/vmullig/fix_clang_analysis_test Commenting out an unread variable flagged by clang analysis. commit 952a6f58c6b13d3d04018751c23ba81a3c31af0b Merge: d1662a3 1ff0a5f Date: Fri Oct 4 14:42:32 2019 -0700 Merge pull request #4263 from RosettaCommons/klimaj/viewer_bug_fixes Minor bug fixes in pyrosetta.distributed.viewer commit d1662a3fa1f5739728efa9a22e5cbf2f81fb7cbc Merge: 513cc22 38ff56c Date: Fri Oct 4 16:10:14 2019 -0400 Merge pull request #4265 from RosettaCommons/vmullig/clean_up_parameters_hh Clean up Parameters.hh and Parameter.hh a bit to reduce transclusions. This is part of Andrew Leaver-Fay's attempt to improve compilation efficiency by reducing unnecessary inclusions. Some of my parametric code puts too much in header files, necessitating inclusion of headers like Residue.hh (which themselves include a lot of other stuff). I can clean this up.