v0.11.0 (2022.09.10)¶

Enhancements

REST API fields can now be specified directly with the api_filters attribute of any DatabaseTable class & fields from mix-ins are automatically added
add archive_fields attribute that sets the "raw data" for the database table & fields from mix-ins are automatically added
accept TOML input files in addition to YAML
convergence plots and extras are now written for many workflow types (such as relaxations)
when use_database=True, output files are automatically written and the workup method is directly paired with the database table.
NEB workflow now accepts parameters to tune how distinct pathways are determined, including the max pathway length and cutoffs at 1D percolation.
add MatplotlibFigure and PlotlyFigure classes to help with writing output files and also implementing these figures in the website UI
update website to include workflow calculator types and add API links
custom projects and database tables are now registered with Simmate and a intro guide has been added
continued updates for structure-prediction workflows
add inspection of methods for default input values and display them in metadata

Refactors

the website.core_components.filters module has been absorbed into the DatabaseTable class/module
yaml input for custom workflows now matches the python input format
workup methods are largely depreciated and now database entries are returned when a workflow has use_database=True
several NEB input parameters have been renamed to accurate depict their meaning.
customized workflow runs now save in the original database table under the "-custom" workflow name
structure_string column renamed to structure to simplify api logic
clean up toolkit.validators module and establish fingerprint base class
calculators and workflows modules are now based on simmate apps

Fixes

fix bug in windows dev env where simmate run-server fails to find python path
fix bug in workflows explore command where 'vasp' is the assumed calculator name
fix broken example code in custom workflow docs
fix broken website links and workflow views

0.11.1 (2022.09.12)