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@Andrew-S-Rosen Andrew-S-Rosen released this 04 Dec 05:05
· 1530 commits to main since this release
0.4.2
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Learn about vigilant mode.

[0.4.2]

Added

  • Added a Jenkins-based test suite that runs tests on HPC resources without mocking for Gaussian, GULP, ORCA, and VASP (minimal)
  • Added a TBLite phonon recipe

Changed

  • Changed the auto_kpts kwarg in the Vasp calculator to pmg_kpts
  • Internal refactoring of recipes to have a separate _base.py module when appropriate
  • Removed the unnecessary Atoms arg from the calc_setup function

Fixed

  • Fixed slow initial import (3 s --> 1 s)
  • Fixed a few broken type hints
  • Fixed functional and basis set strings in Gaussian recipes
  • Uses number of physical cores instead of logical cores as default for molecular DFT recipes

New Contributors

Full Changelog: v0.4.1...0.4.2

Contributors

janosh
Assets 2
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