v0.0.9

New features:

• Defect formation energy workflow with VASP implementation (@jmmshn, #215)
• Job to retrieve a structure from the MP API at run-time (@mkhorton, #176)

Enhancements:

• Documentation of phonon workflow (@QuantumChemist, #232)
• Refactor defect code (@jmmshn, #214)
• Use ruff for linting (@janosh, #250)

Bug fixes:

• Use correct k-point density in phonon workflow (@JaGeo, #177)
• Fix use of expanduser path (@nwinner, #180)
• Correct calcs_reversed to be in the proper order (@Zhuoying, #182)
• Bugfix for store_volumetric_data (@jmmshn, #212)

New Contributors

• @mkhorton made their first contribution in #176
• @nwinner made their first contribution in #180
• @Zhuoying made their first contribution in #182
• @QuantumChemist made their first contribution in #232

Full Changelog: v0.0.8...v0.0.9

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 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.

v0.0.3

Many updates to use the latest jobflow store features.

v0.0.2

Automated releases.