Skip to content

v0.9.0 (2022.08.17)

Enhancements

  • improve the warning associated with workflow failure because of "command not found" issues
  • workers now ignore and reset tasks that fail with "command not found". 2 workers failing with this error will result in the WorkItem being canceled
  • RandomWySites can now generate wyckoff combinations lazily (or up front) depending on use case
  • add simmate.utils command group with archive-old-runs
  • add start-cluster command for starting many local workers
  • add structure-prediction workflows
  • add plotting/output utilities to EvolutionarySearch and relaxation.vasp.staged

Refactors

  • evolutionary search now delay creations, transformations, and validation until runtime (used to be at time of structure submission)
  • directory, compress_ouput, and run_id are now default input parameters for subclasses of Workflow. If these are unused, the run_config must include **kwargs
  • add isort for organizing module imports throughout package

Fixes

  • fixed when source is not being registered by several workflows
  • fix docker image for installing anaconda, blender, and simmate on ubuntu