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v0.15.0 (2024.01.04)

Enhancements

  • Allow custom html templates and static files that override those shipped by default
  • add simmate engine commands like stats-detail and workitems that show details of workitems in the database
  • updated third-party archives (Materials Project, COD, JARVIS, OQMD)
  • eased database updates between simmate versions by using django migrations
  • added bypass_nones utility to help handle imperfect datasets where not all entries have a column
  • misc updates to the website interface, especially to the data explorer pages
  • add Microsoft allauth support to sign in use external account
  • allow "login required" access to server via evironment variables (disabled by default)
  • allow "internal only" access to server via evironment variables (disabled by default)
  • add django-simple-history support to track user changes on specific models
  • add @check_db_conn decorator to help with database connection closures/timeouts
  • add simmate engine start-schedules which let's you configure periodic tasks for individual apps (e.g. check a table for updates every 5 minutes). Includes error handling and email alerts. (Note: this a quick alternative to full Prefect system)
  • add warren_lab app with Warren Lab preferred VASP settings
  • add badelf app with class oriented tools for performing BadELF analyses
  • add basic quantum espresso support

Refactors

  • remove mamba support now that libmamba is default conda solver
  • switch CI from mamba back to conda

Fixes

  • fix bug where workers incorrectly grab substring tag matches (e.g. a worker submited with the tag ex would incorrectly grab jobs like ex-01 or ex-02)

0.15.1 (2024.01.11)

  • refactor & fix bugs for warren_lab and badelf apps