atomate2 0.0.4

v0.0.4

on Python PyPI

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.