rosetta

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fix(DAlphaBall make): Avoid duplicate symbols linker error

2

Declare-only gmp globals in header file and define them in only one source file

rebelot

Updated Ligand Motifs Code

1

The code I am contributing here are updates to improve the functionality of the ligand motif code. This includes improvements to the following protocols: motifs/LigandDiscoverySearch - Created a method for...

toadlover

Test and fix for mp_f19_decoy_discrimination failure

3

The mp_f19_decoy_discrimination scientific test has a hard failure. It's crashing with the following issue in the minimization routine of relax. ``` core.scoring.hbonds.hbonds_geom: [ ERROR ] NAN occurred in H-bonding calculations!...

roccomoretti

If we're updating compilation to only use Python3 (#54), updating the integration tests to remove Python2 dependence also makes sense. It looks like we've mostly fixed any usage of Python2...

roccomoretti

fixing util file names

2

The argument passed to --class_name will be used as the prefix of util files.

NooraAz

removing __future__ statements

1

No more relevant in python3.

NooraAz

Add script to support releasing Rosetta binary build as Conda package for Linux, Mac and Mac-m1 platforms.

lyskov

With a -pack_min_runs of 2 or greater, there's a chance that the sequence of the structure changes. This is a problem for a fixed PackerTask run, as `task_is_valid( pose )`...

roccomoretti

This PR does two things: 1. It fixes the RMSD accept/reject option in the TransformMover. The old version did not square the distances and was not automorphic. The new version...

Hackefleisch

You can't actually use the HBondGraph in pyrosetta because the LowMemGraph uses some crazy tricks that don't involve object inheritance. This adds 2 functions to bridge that gap.

bcov77