qFit version 2023 v1

What's Changed

qFit version 2023 v1 is associated with Wankowicz et al 'Uncovering Protein Ensembles: Automated Multiconformer Building in X-ray Crystallography and CryoEM'. The changes in that paper are outlined in this version release and qFit 3.2.2

Main updates to qFit algorithm

• Add --random-seed to provide an option for reproducible runs by @blake-riley in #124

Update to post qFit analysis scripts

• Update README.md for new refinement script/input by @stephaniewankowicz in #120
• Add Ca option in b-factor.py script by @stephaniewankowicz in #131

Coding update to qFit algorithm

• Improve flags (& --help) of qfit programs by @blake-riley in #122
• Add --rmsd-cutoff option to qFit-ligand by @stephaniewankowicz in #126
• adding new post qfit analysis scripts by @stephaniewankowicz in #146
• adding qfit_protein for scale/cryst by @stephaniewankowicz in #151

Other Maintenence for qFit Repository

• Remove licences, update citation by @blake-riley in #157
• Move to python 3.7, 3.8 by @blake-riley in #156
• Update setup-miniconda GitHub Action (repairs failing CI) by @stephaniewankowicz in #129
• Fix CI, installs failing caused by numpy API change by @blake-riley in #148
• Fixing CI Testing function by @stephaniewankowicz in #137
• Changing write-intermediate-conformers argument to match qfit_protein by @stephaniewankowicz in #127
• Added cryo-EM and qFit ligand examples by @stephaniewankowicz in #125
• correcting line for post qFit refine cryoEM by @stephaniewankowicz in #152
• Fixup indentation in alpha_rmsd by @blake-riley in #155
• Release bugfix version: 3.2.1 by @blake-riley in #158

Full Changelog: v3.2.0...latest