Simmate

**Enhancements**

- add api authentication via tokens for private Simmate servers
- add tips for docker installations & permissions
- allow custom django apps to be added to `INSTALLED_APPS` via `extra_django_apps`
- allow override of django settings via `django_settings`
- add several web UI components (e.g. select2 elements for forms)
- add "Table Info" page and utils for dynamically building database docs
- `badelf` app was reworked and now uses `pybader` for its core engine

**Refactors**

- update docs for creating new Simmate apps with URLs

**Fixes**

- fix `show_columns` bug when there are relations to basic django models (like `User`)
- catch incorrect use of `simmate database reset` when using the maintenance database
- fix typo in setting email env vars

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- fix bugs for Docker-QE runs
- fix typos in Getting Started tutorials

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**Enhancements**

- added `dotdict` utility for easy dot-access with nested dictionary objects
- all settings can be added via environment variables for cloud-based deployments
- add `workflow` decorator for easily creating basic workflows
- add `_incar_updates` to `VaspWorkflow`s for cleaner inheritance & syntax
- add Docker builds for Quantum Espresso to help new users
- add Docker builds for Bader to help new users
- add `simmate config` command to help inspect and update settings

**Refactors**

- Fully reimplemented how all settings are loaded
- Revised all documentation and tutorials

**Fixes**

- fix bug where user-provided `command` parameter is not properly loaded

- refactor & fix bugs for `warren_lab` and `badelf` apps

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**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`)

**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

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