Modelcraft

Changed

- Reverted the 2.2.1 change to expected R-factors and FSC in the Refmac test

Fixed

- Updating the cell when it is not needed or a chain has fewer than 3 atoms
- Ligands with CA atoms are now part of the known structure in Buccaneer

Added

- Command line arguments to disable individual steps
- Functions and classes available at the top package level
- Job information to the log and JSON file
- Residue and fragment metrics from Nautilus

Fixed

- Monomer library paths for windows reserved words

Fixed

- Executable paths for Windows batch files (e.g. acedrg and coot)

Fixed

- Removed the dependency on CCP4i2 demo data from Molrep tests

Fixed

- CCP4i2 demo data path for Molrep tests in CCP4 8.0
- Expected R-factors and FSC for CCP4 8.0 Refmac test

Added

- Function to calculate geometry RMSZ for residues in the monomer library
- Argument tests

Changed

- Runs inside a new directory to remove the chance of overwriting files
- Read multiple observation types (e.g. F,SIGF and I,SIGI) at once by default
- Errors if 0% or >50% of the reflections are in the free set

Fixed

- Input phase labels for parrot and comit
- Main module execution using -m