Change log
Contents
Change log#
v0.0.8#
New features:
Enhancements:
Update IO classes to use pymatgen base classes (@rkingsbury, #141)
Read and write VASP structures with higher precision (@JaGeo, #167)
Bug fixes:
v0.0.7#
New features:
Include band-related features (e.g. band center, bandwidth, skewness, kurtosis) in VASP schema (@arosen93, #92)
Add
use_auto_ispin
andupdate_user_potcar_functional
powerups
Enhancements:
Add
is_hubbard
andhubbards
to VASP task doc.Migrate build system to pyproject.toml.
Migrate docs to jupyter-book.
Bug fixes:
v0.0.6#
New features:
cclib task document supporting virtually all popular molecular DFT codes out-of-the-box (@arosen93, #64)
Enhancements:
Bug fixes:
v0.0.5#
This version removed Python 3.7 support following numpy and pymatgen.
New features:
Bug fixes:
Fix VASP relaxation using custodian “FULL_OPT” (@arosen93, #42)
Fix supercell generation and input sets in electron-phonon workflow.
Fix
HSEBSSetGenerator
INCAR settings.Fix issue with magnetism in SOC structures.
Fix bug with Fermi level and IBRION=1
Better handling of URI generation.
Tweak k-spacing formula to stop large band gaps giving negative values
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.
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 significant figures when writing POSCAR files.
Remove unused INCAR settings (@arosen93)
Many output schema fixes.
Better support for FireWorks.
Support writing additional files in VASP jobs.
v0.0.3#
Many updates to use the latest jobflow store features.
v0.0.2#
Automated releases.
v0.0.1#
Initial release.