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v0.0.4

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@github-actions github-actions released this 23 Dec 12:33

Lots of improvements and bug fixes this release.

New features:

  • AMSET workflow.
  • Electron phonon band gap renormalisation workflow.
  • Specific uniform and line mode band structure makers.
  • Optics maker.
  • Transmuter maker.

Enhancements:

  • Support for automatic handling of ISPIN.
  • Add MP base sets (@arosen93) [#27]
  • Docs updates (@arosen93) [#13, #17]
  • Options to strip band structure and DOS projects to reduce object sizes.
  • Input sets now use generators to avoid serialization issues.
  • Use smart efermi finding to remove errors with tetrahedron integration in VASP 6.
  • Powerups can now work on Maker objects directly.

Bug fixes:

  • Use PBEsol by default.
  • Increase number of signficant figures when writing POSCAR files.
  • Remove unused INCAR settings (@arosen93)
  • Add missing LASPH flags on vdW functionals (@arosen93) [#31]
  • Use NSW=0 in static calculations (@arosen93) [#10]
  • LREAL = False in static jobs by default (@arosen93) [#23]
  • Add missing functionals in output schema (@arosen93) [#12]
  • Many output schema fixes.
  • Better support for FireWorks.
  • Support writing additional files in VASP jobs.