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Change log

v0.0.14

New Features 🎉

Bug Fixes 🐛

Enhancements 🛠

Documentation 📖

House-Keeping 🧹

New Contributors

Full Changelog: https://github.com/materialsproject/atomate2/compare/v0.0.13...v0.0.14

v0.0.13

BREAKING CHANGE

The API of Maker.maker for all workflows (VASP, CP2K, force fields) have been modified. Previously, this function had custom arguments for previous calculation directories (e.g., prev_vasp_dir, prev_cp2k_dir). These arguments have been standardised to prev_dir. Accordingly, the approach used to chain workflows has now changed.

New Features 🎉

Bug Fixes 🐛

  • Resolve bandstructure datastore bug by @JaGeo in materialsproject#605
  • Fix TypeError: PhononBSPlotter.save_plot() got an unexpected keyword argument img_format by @janosh in materialsproject#625
  • ForceFieldRelaxMaker default relax_cell to True by @janosh in materialsproject#635
  • Replace ase ExpCellFilter with FrechetCellFilter in Relaxer by @janosh in materialsproject#636
  • update lobsterpy version and schemas to match new version changes by @naik-aakash in materialsproject#637
  • Default create_thermal_displacements to False in VASP and forcefield PhononMaker by @janosh in materialsproject#647
  • Fix import of ASE filters when user has installed from PyPI and not gitlab by @esoteric-ephemera in materialsproject#650
  • Mark schema fields with None default as Optional to pass pydantic v2 validation by @danielzuegner in materialsproject#651

Enhancements 🛠

Documentation 📖

House-Keeping 🧹

New Contributors

Full Changelog: https://github.com/materialsproject/atomate2/compare/v0.0.12...v0.0.13

v0.0.12

Bug Fixes 🐛

Enhancements 🛠

Documentation 📖

House-Keeping 🧹

New Contributors

Full Changelog: https://github.com/materialsproject/atomate2/compare/v0.0.11...v0.0.12

v0.0.11

Task Document Changes

Merge atomate2 VASP task document with the one in emmet. The changes to the atomate2 schemas are:

  • PsuedoPotentialSummary -> Potcar
    • labels -> symbols
  • AnalysisSymmary -> AnalysisDoc
    • delta_volume_as_percent -> delta_volume_percent
  • InputSummary -> InputDoc
  • OutputSummary -> OutputDoc
    • density added
  • Status -> TaskState
  • TaskDocument -> TaskDoc
    • task_type added
  • Status -> TaskState

VASP input set updates

The VASP input sets have been reconfigured based on user feedback. The auto_kspacing option has been removed and KSPACING is no longer used in the atomate2 input sets by default. We have returned to using reciprocal_density as in atomate1. These changes mean the k-point mesh is no longer dependent on the precise band gap of the system. Instead, there are now two k-points settings, one for insulators and one for metals. This should remove issues when changing the functional from PBEsol -> HSE, in which the band gap increases but the k-point mesh would be expected to stay the same.

Two new options have been added to the BaseVaspInputSetGenerator:

  • auto_metal_kpoints: If true and the system is metallic, try and use reciprocal_density_metal instead of reciprocal_density for metallic systems.
  • auto_ismear: If true, the values for ISMEAR and SIGMA will be set automatically depending on the bandgap of the system. If the bandgap is not known (e.g., there is no previous VASP directory) then ISMEAR=0 and SIGMA=0.2; if the bandgap is zero (a metallic system) then ISMEAR=2 and SIGMA=0.2; if the system is an insulator, then ISMEAR=-5 (tetrahedron smearing).

New Features 🎉

Bug Fixes 🐛

Enhancements 🛠

Documentation 📖

House-Keeping 🧹

New Contributors

Full Changelog: https://github.com/materialsproject/atomate2/compare/v0.0.10...v0.0.11)

v0.0.10

Lobster workflow with VASP implementation (@JaGeo, @naik-aakash #200)

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:

Bug fixes:

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 (@Andrew-S-Rosen, #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 (@Andrew-S-Rosen, #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 (@Andrew-S-Rosen, #64)

Enhancements:

Bug fixes:

  • Store band structure efermi in CalculationOutput (@Andrew-S-Rosen, #66)
  • Support for VASP6 and latest pymatgen (@Andrew-S-Rosen, #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" (@Andrew-S-Rosen, #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 (@Andrew-S-Rosen, #27)
  • Docs updates (@Andrew-S-Rosen, #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 (@Andrew-S-Rosen)
  • Add missing LASPH flags on vdW functionals (@Andrew-S-Rosen, #31)
  • Use NSW=0 in static calculations (@Andrew-S-Rosen, #10)
  • LREAL = False in static jobs by default (@Andrew-S-Rosen, #23)
  • Add missing functionals in output schema (@Andrew-S-Rosen, #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.