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v0.6.0 (2022.06.25)

Enhancements

  • add AflowPrototypes to the database.third_parties module (only includes data distributed through pymatgen)
  • add new modules to toolkit.structure_prediction and toolkit.creation, including ones to provide known, substitution, and prototype based structures.
  • add created_at and updated_at columns to all database tables
  • check if there is a newer version of Simmate available and let the user know about the update
  • add experimental badelf workflow for determining electride character
  • add electronic-structure workflow which carries out both DOS and BS calculations
  • add database_obj attribute to the toolkit.Structure base class that is dynamically set

Refactors

  • standardize database_table attribute for workflows by merging calculation_table and result_table attributes (#102)
  • removed use of -s, -c, and -d shortcuts from the workflows commands
  • refactor relaxation/staged workflow to run in single parent directory
  • refactor evolutionary search algorithm (alpha feature)
  • condense where parsing/deserialization of workflow parameters occurs to the refactored the load_input_and_register task. Originally, this would occur in multiple places (e.g. in the CLI module before submission, in the workflow run_cloud method, in the LoadInputAndRegister task, etc.) and involved boilerplate code. (#173)
  • refactor experimental features register_kwargs and customized workflows
  • refactor LoadInputAndRegister and SaveOutputTask to load_input_and_register and save_result

Fixes

  • fix import for visualization.structure.blender module (@bocklund, #180)
  • fix bug where command or directory improperly passes None when they are not set in the simmate workflows run command
  • fix bug where update_all_stabilities grabs incomplete calculations (#177)
  • fix bug where SCF calculation is not completed before the non-SCF DOS or BS calculation and causes the workflows to fail (#171)
  • fix bug for Bader workflow by registering the prebader workflow (#174)
  • fix bug where source is not determined with yaml-file submissions (#172)