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 and update_user_potcar_functional powerups

Enhancements:

  • Add is_hubbard and hubbards to VASP task doc.

  • Migrate build system to pyproject.toml.

  • Migrate docs to jupyter-book.

  • Docs improvements (@janosh, @mjwen)

Bug fixes:

  • Fix HSE tags.

  • Fix running bader.

  • Make potcar_spec argument usable (@jmmshn, #83)

  • Replace monty which with shutil which (@arosen93, #92)

  • Fix calculate_deformation_potentials() (@janosh, #94)

  • Fix gzipping of files with numerical suffixes (@jmmshn, #116)

v0.0.6#

New features:

  • cclib task document supporting virtually all popular molecular DFT codes out-of-the-box (@arosen93, #64)

Enhancements:

  • Add mag_density to VASP output doc (@arosen93, #65)

  • Double relax maker now supports two different Makers (@arosen93, #32)

Bug fixes:

  • Store band structure efermi in CalculationOutput (@arosen93, #66)

  • Support for VASP6 and latest pymatgen (@arosen93, #75)

  • Fixed atomate2 version string.

  • Disabled orbital projections in the electron-phonon workflow.

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.

  • 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 significant 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.

v0.0.3#

Many updates to use the latest jobflow store features.

v0.0.2#

Automated releases.

v0.0.1#

Initial release.