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v0.2.0 - Regular Update
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@RandomDefaultUser RandomDefaultUser released this 08 Oct 15:11
· 1480 commits to develop since this release
v0.2.0
7575893

Regular update of MALA. This release mostly updates the hyperparameter optimization capabilites of MALA and fixes some minor bugs. Changelog:

  • Fixed installation instructions and OAT part of installation
  • Improved and added examples; made LDOS based examples runnable
  • Fixed direct string concat for file interaction and replaced it with path functions
  • Improved optuna hyperparameter optimization (ensemble objectives, band energy as validation loss, distributed optimization, performance study)
  • Improved OAT and NASWOT implementation
  • Fixed several things regarding documentation and citation
  • Added check ensuring that QE-MD generated input files adhere to PBC
  • Implemented visualization via tensorbard
  • Stylistic improvements (import ordering fixed, TODOs converted to issues or resolved, replaced unncesseary get_data_repo() function
  • Added bump version
  • Set up mirror to casus org and fix pipeline deployment issues when working from forks

Test data repository version: v1.1.0

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