Version 0.2.1

• Error surface optimization: Performance update and minor bug fixes
• Plotting and printing updates for line-searches
• Refactor examples and add README for documentation
  • Add Nexus examples: carbon dimer, carbon diamond
  • Add PySCF examples: benzene, H2O
• Add Nexus job bundle feature and improved prompt
• Minor tweaks and fixes

Version 0.2.0

• Comprehensive code refactorization, as overviewed in the following:
• PyPI support
• Isolation and streamlining of Nexus-related functionalities
  • Nexus support is strictly in stalk.nexus module and only available with Nexus
  • The code also works without nexus unless Nexus features are explicitly requested
• Added wrapper classes for core functionalities, to enable checks and enforce API:
  • e.g. PesFunction, NexusGenerator, FittinfFunction, GeometryLoader etc
• Functionality updates in line-search and optimizer, including:
  • Automatic ordering of grid, and omission of grid points
  • Target bias bracketing for improved optimizer performance
• Streamlining of API and script usage, e.g.
  • Object pickling/unpickling
  • Nexus job control; no more need to specify mode of operation
  • Surrogate optimization
• Increased use of @Property for better property control in classes and to avoid redundancy
  of numerical properties
• More diverse class inheritance chains and type hinting
• Increased and more straightforward unit test coverage
• Revised printing and plotting features and their inheritance
• Additional examples and PySCF support
• Documentation updates

Version 0.1

Stable version that has been used in publications through 2020-2023.

v0.1-alpha

A cleaned-up version of the code after purge of obsolete code and update on working examples and documentation.

Original publication

A pre-release version of the code that is consistent with the examples and original published data: https://doi.org/10.18126/082J-DTBV