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v0.19.0 (2026.03.22)

Enhancements

  • added support for SIMMATE_CONFIG_DIR environment variable to allow multiple configurations on the same computer
  • switched from conda to uv as the default environment and package manager
  • added scratch_dir setting to support local scratch directories for workflows
  • added inventory_management app for tracking laboratory inventory
  • added pubchem client with support for bulk downloads
  • added chemspace datastore for molecular screening
  • added worker database table to track active workers and their status
  • added workflow submission forms to the web UI
  • added threejs viewport for 3D molecular and crystal visualization
  • added kmeans clustering and reaction enumeration to toolkit
  • added project_management and business apps for open-source project tracking
  • added etherscan and price_catalog apps for project financial tracking
  • added support for SMILES export via ChemDraw JS
  • added humanize support and customizable table text sizes in web UI
  • added web_traffic reports to the administrative dashboard
  • added htmx retargeting support for dynamic UI updates
  • added docker and helm configuration files for cloud deployments
  • added ai_assistant contribution guides for developers using AI tools
  • added frontend framework and docs, based off of a fork of django-unicorn
  • added custom API token generation and auth backend
  • added CSV download button on the Data web views
  • added api_view decorator for basic REST endpoints
  • added file_upload web component
  • added export of SDF metadata
  • added foriegn_key_link util
  • added tags support in dynamic components
  • added html table and entry context hooks
  • added loading_spinner tag for unicorn components
  • added plotly_figure filter tag for rendering plots
  • added report features to database tables and data_explorer views
  • added StatusTracking model to database.core
  • added is_dueterated methods to Molecule
  • added web scrape of news archive for apps.bcpc
  • added apps.ppdb
  • added dev apps chatbot and analysis_dashboard
  • added database.external_connectors utils
  • added proof of concept htmx app for frontend forms
  • added toolkit.datastores and toolkit.dataframes helper modules
  • allow conditional postgres-rdkit extension with settings flag
  • added startup_method hook to simmate workers
  • added baderkit app
  • added simmate database start and stop commands for managing a Postgres database via Docker
  • added TableCount caching for data_explorer homepage counts
  • added a user notification system to website.core with support for grouping and navbar badges

Refactors

  • refactored database.base_data_types into database.core and database.mixins
  • refactored workflows.base_flow_types into workflows.core and workflows.common
  • migrated frontend from django-unicorn to htmx for improved performance and simplicity
  • massive documentation overhaul, including new guides for contributing, website setup, and full guide series
  • refactored engine module into workflows to consolidate logic
  • renamed the internal config module for better organization
  • renamed all utilities modules and directories to utils throughout the codebase and updated all technical references in documentation
  • updated workflow columns in the database for enhanced metadata tracking
  • removed legacy {conda_env} support from configuration and database naming in favor of SIMMATE_CONFIG_DIR
  • refactor htmx template tags and components for better modularity
  • renamed simmate.website.workflows to simmate.website.workflow_explorer and updated all associated configurations, imports, model labels, and templates
  • reorganized dev apps and updated the data explorer UI
  • refactored website's workflow tab to use new API backend
  • removed django-contrib-comments, django-crispy-forms, dj-database-url, django-filter, and djangorestframework dependencies
  • update breadcrumbs tag to include deprec breadcrumb_active
  • workflows results in the web ui now exists within the Data tab. The workflow tab has been limited to submission, docs, and analytics
  • DynamicApiView was split up into separate views for easier debugging and future enhancements
  • renamed website.core to website.server and website.core_components to website.core to better align with standard Django architectural conventions
  • website.engine apps and others are condensed into core, data_explorer, and workflow_explorer apps
  • refactored toolkit.featurizers module
  • deprec django-unicorn in favor of htmx
  • deprec badelf app as it is now a standalone python package (baderkit)
  • load_remote_archives is removed in favor of database download

Fixes

  • fixed run_cloud typo in workflow submission
  • patched m2m (many-to-many) API filters
  • fixed select2 and modal popout bugs
  • fixed html_report generation and status tracking typos
  • patched breadcrumb closing tags and CSS styling in web UI
  • fixed web UI bugs for workflow results and data tables
  • updated plotlyjs CDN and default themes
  • fix Data tab in website view failing to load due to molecule template
  • fix workflow names that have captial letters next to eachother (e.g, LogDWorkflow --> log-d-workflow)
  • fix parse_multiselect util when nested in a create_many form
  • fix unicorn.loading activity when Unicorn.call() js is called
  • fix to_sdf export