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v0.7.0 (2022.07.19)

Enhancements

  • add guide for installing VASP v5 to Ubuntu v22.04 (@scott-materials, #183)
  • add simmate database load-remote-archives command and load_remote_archives utility that populates all tables from database.third_parties
  • add load_default_sqlite3_build utility that downloads a pre-built database with all third-party data present. This is an alternative to calling load_all_remote_archives if you are using sqlite3 and saves a significant amount of time for users.
  • standardize workflow naming. Note this breaks from python naming conventions for classes (#150)
  • dynamically determine register_kwargs and rename property to parameters_to_register
  • add full-run unittests that call workflows and vasp (without emulation)
  • add walltime error handler that properly shuts down calculations when a SLURM job is about to expire
  • add option to restart workflows from a checkpoint
  • automatically build api documentation using github actions

Refactors

  • refactor start-worker command to use prefect instead of the experimental django executor
  • remove experimental workflow_engine.executor
  • move contents of configuration.django.database to database.utils
  • upgraded to Prefect v2 ("Orion"). This involved the refactoring the entire workflow_engine module, and therefore the entire workflow library. (#185).

0.7.1 (2022.07.19)

  • fix incorrect handling of prefect v2 futures by workflows

0.7.2 (2022.08.03)

  • fix missing SVG files for web UI (#196).

0.7.3 (2022.08.04)

  • fix incorrect passing of source in NEB all-paths workflow causing it to fail