Change log

v0.0.8

New features:

VASP Phonopy workflow (@JaGeo, #137)
Molecular dynamics VASP job (@mjwen, #134)

Enhancements:

Update IO classes to use pymatgen base classes (@rkingsbury, #141)
Read and write VASP structures with higher precision (@JaGeo, #167)

Bug fixes:

Fix code examples in docs (@JaGeo, #169)
Fix f-orbital DOS properties (@arosen93, #138)
Fix mock_run_vasp testing to accept args (@mjwen, #151)
Regenerate calc_types enum (@mjwen, #153)

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:

Base schema for molecule task documents (@arosen93, #54)

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.