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v0.8.0 (2022.08.11)

Enhancements

  • NEB workflows now accept parameters for changing supercell size and number of images used
  • add HSE workflows for static energy, relaxation, and DOS/BS electronic states
  • add NPT and MatProj molecular dynamics workflows
  • add SCAN workflows for static energy and relaxation
  • test files can be provided within zip files, fixing excessive line counts on git commits
  • add simmate worker that can run "out-of-box" and requires no set up
  • add logging for useful debugging and monitoring of workflows
  • pinned dependencies to maximum versions and manage with dependabot

Refactors

  • to simplify the creation of new workflows, S3Task is now S3Workflow and database tables are dynamically determined using the workflow name
  • workflows of a given type (e.g. relaxation or static-energy) now share database tables in order to simplify overall database architecture
  • migrate from os.path to pathlib.Path throughout package
  • isolate prefect use to separate executors
  • updated tutorials for new workflow engine and workers
  • remove use of setup.py in favor of pyproject.toml