Work In Progress - v0.7

Version 0.7

Summary:

Anticipated Dec 2020 / Jan 2021, version 0.7 makes significant changes to some of Dissolve’s workflows (in particular the interactions between the correlation modules which has been simplified), adds calculation of x-ray weighted structure factors and the capability to include those data within an EPSR refinement, improves the layout and usability of module controls and data within the GUI, and contains a myriad other bugfixes and improvements at the algorithm level.

Restart files from previous version are highly likely to be incompatible with version 0.7. Input files will need to be modified to take account of the new module workflows.

In Progress:

  • User documentation

Completed:

  • Added XRaySQ module.
  • Extend EPSRModule to handle x-ray datasets.
  • Display module controls and output within the layer, rather than allowing it to be open in a separate tab.
  • New forcefields: PCL2019 (ionic liquids), Kulmala2010 (aqueous H2SO4).
  • Conversion of many base classes to use STL algorithms and template classes.