v0.0.4
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.