Skip to content

v0.13.0 (2023.03.06)

Enhancements

  • add relax_bulk and relax_endpoints parameters to optionally turn off pre-relaxations in NEB
  • add CLEASE app for cluster expanison calculations (these workflows are highly experimental at the moment - so use with caution)
  • update "bad-elf" workflow to accept an empty-atom template structure or a list of empty sites
  • add python 3.11 support
  • simmate database reset now supports Postgres (requires admin user)
  • docker images are now published to DockerHub and Github packages

Refactors

  • calculators module is now the apps module and terminology is changed throughout the repo
  • many dependencies are reworked to optional dependencies as all apps are now optional
  • workflow_engine module has been renamed to engine to help shorten commands and import lines
  • rework CI to use mamba instead of conda
  • pull out dependencies for some apps that are now optional
  • reorganize Incar class and move some functionality to general utilities
  • NEB module is reorganized to help with building custom sets

Fixes

  • fix site ordering in NEB supercell structures
  • improve installation speed and guide users to conda alternatives like mamba
  • clean up docs and fix several links
  • apps are now registered to the web UI

Warning

The refactoring of simmate "apps" led to many breaking changes in the python API. We strongly recommend clearing your ~/simmate/ directory, especially the my_env-apps.yaml file because app names have changed.

0.13.1 (2023.03.11)

  • recover from connection already closed errors after long workflow runs
  • fix bug where simmate database reset fails when there is no database postgres available
  • update django regression of django.db.backends.postgresql_psycopg2 to django.db.backends.postgresql
  • fix bug where simmate cannot read vasp results due atypical number (e.g. -0.33328-312)
  • fix bug where postgres cannot json serialize bs or dos results (int64 numbers)
  • fix incorrect pointing of VASP potcars in matproj presets
  • from from_directory method of the Relaxation database class
  • fix HSE bandstructure and DOS kpoint file writing

0.13.2 (2023.03.20)

  • fix pickling error for workflow.run_cloud command
  • simmate.website.third_parties module is now the data_explorer module. With this, you can now specify custom database tables to appear in the "Data" section for the web UI