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.