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v0.10.0 (2022.08.29)

Enhancements

  • add NEB base classes to inherit from for making new subflows
  • improve formatting of logging and cli using typer and rich
  • cli now supports auto-completion to help with long commands
  • add convergence_limit parameter to evolutionary search that works alongside limit_best_survival. This will absorb minor changes in energy with equivalent structures from prolonging the search.
  • add ExtremeSymmetry transformation to attempt symmetry reduction on disordered structure
  • account for structures in fixed-composition having fewer nsites than input becuase of symmetry reduction during relaxation. Also, add min_structures_exact parameter to ensure we have at least N structures with the expected number of sites
  • add experimental variable-composition (variable refers to nsites, not stoichiometry) and binary-composition evolutionary searches
  • allow custom workflows to run from yaml
  • update MatProj data to new api, and add severl new columns for data (e.g. mag + band gap)

Refactors

  • isolate optional dependencies so that our install is smaller
  • remove click in favor of higher-level package (typer)
  • pre_standardize_structure and pre_sanitize_structure functionality is now merged in to a standardize_structure parameter that accepts different mode. symmetry_tolerance and angle_tolerance parameters can also modify the symmetry analysis done.
  • metadata files are now numbered to allow multiple metadata files in the same directory
  • refactor & clean up transformation module for readability
  • remove SimmateFuture class and merge functionality into WorkItem
  • switch from pdoc to mkdocs for documentation and remove get_doc_from_readme. Code and doc organization are now decoupled.
  • rename run commands based on user preference. the run is now run-quick. run-yaml is now run. run-cloud now assumes a yaml input.
  • remove tqdm dependency in favor of rich.progress
  • refactor transformations to static methods

Fixes

  • fix module not found error by adding ASE to dependencies
  • fix bug with postgres database trying to delete sqlite locally
  • fix dask throwing errors with logging
  • fix bug where fixed-composition searches fail to detect individuals that have been symmetrically reduced (and therefore have fewer nsites than expected)
  • fix evolutionary search failures when writing output files while files are opened/locked
  • fix NEB workflows failing due to Walltime handler
  • fix NEB workflows hints for workup failure due to missing start/end image folders