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v0.14.0 (2023.07.06)

Enhancements

  • add django-unicorn to deps to enable dynamic fullstack web UIs
  • add ChemDoodle js/css to website headers for use elsewhere
  • add "Example Scripts" section to doc website with several new scripts
  • many updates to the web UI to accomodate molecular datasets and workflows
  • add simmate engine commands to help with tags and different queues
  • add docs to help with simmate workers, clusters, and tagging
  • add simmate-vasp command for common VASP utilities like testing config, plotting, and prepping inputs
  • add utilities to chunk larger than memory datafiles (csv, sdf, cifs, etc.)

Refactors

  • VASP potcar references to "element mappings" is now standarized to "potcar mappings"
  • refactor docs with new "Apps" section
  • full refactor of simmate engine commands. many have been shortened/renamed
  • restrategized workflows that use output files from others. The copy_previous_directory input parameter has been removed and replaced with workflow attributes like use_previous_directory and has_prerequisite, combined with an optional previous_directory parameter.

Fixes

  • fix bug where hyphens aren't allowed in the database name
  • fix guide for DO database setup
  • fix incorrect evolutionary search imports
  • hide pymatgen POTCAR warnings
  • fix github CI bug for MacOS being unstable
  • fix bug for zombie jobs causing evolutionary search to hang
  • fix premature triggering of frozen error