v0.0.11

Task Document Changes

We have merged the 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 🎉

• CP2K Support by @nwinner in #157
• Add forcefield schemas/makers to atomate2 by @matthewkuner in #322
• Add m3gnet support to Atomate2 by @matthewkuner in #380
• Phonons for forcefields by @JaGeo in #398

Bug Fixes 🐛

• Fix Lobster Schema by @JaGeo in #266
• fix lso dos of lobster being not saved in schema by @naik-aakash in #279
• fix _get_strong_bonds function by @naik-aakash in #289
• [Bug Fix] For stringing defect calculations together by @jmmshn in #292
• BUGFIX auto_lreal by @jmmshn in #297
• Fix Yb PSP: change Yb_2 to Yb_3 by @janosh in #319
• Fix typo by @janosh in #321
• Fix overriding magmoms in update_user_incar_settings( by @janosh in #375
• Fix encoding of input Molecule coordinates in cclib TaskDocument by @arosen93 in #411
• [FIX] fix elastic tensor flow by @mjwen in #415
• [BUG FIX] Edge case for Magmoms by @jmmshn in #460
• [FIX] Fix major bug that caused user_incar_settings to be overwritten in some cases by @matthewkuner in #412
• Test for zip_outputs by @gpetretto in #503

Enhancements 🛠

• Extension of Lobster schema and additional tests by @JaGeo in #272
• Use emmet VASP task document by @utf in #269
• VASP inputset updates by @utf in #270
• Linting by @utf in #274
• Improve Lobster workflow preconverge step, kpoints, docs by @JaGeo in #277
• add has_doscar_lso field to Lobsterout schema model and update lobsterpy version by @naik-aakash in #286
• added simple chg check by @jmmshn in #320
• Switch to emmet's MoleculeMetadata by @arosen93 in #301
• Update update-precommit.yml by @utf in #330
• Update dependencies by @utf in #329
• Add missing molecule field to cclib TaskDocument by @arosen93 in #353
• allow elastically unstable structures by @matthewkuner in #355
• update lobstertask schema: add bandoverlaps,grosspop and sitepotentials fields by @naik-aakash in #404
• Update CondensedBondingAnalysis schema by @naik-aakash in #469
• Phonon tweaks by @utf in #276
• Update to Defects WF by @jmmshn in #430
• Small change to gunzip to allow better restarting by @jmmshn in #476
• Remove VASP calc types schema by @mjwen in #407
• Optionally zip files at the end of jobs by @gpetretto in #414

Documentation 📖

• Add more documentation for Lobster by @JaGeo in #267
• Use furo for docs theme by @utf in #331
• Update Lobster documentation by @JaGeo in #376
• Fix docs typos by @janosh in #373
• Update FireWorks section of docs by @arosen93 in #378
• Add a copy button to code blocks by @arosen93 in #382
• clean up doc, remove left-overs from amset example by @JaGeo in #394
• More details for lobster documentation by @JaGeo in #431
• Deploy docs on every commit to main by @janosh in #422
• Add clearer documentation on lobster worker by @JaGeo in #440
• Docs: add basic workflow tutorial by @rkingsbury in #408
• Use GitHub's deploy-pages action to deploy docs by @janosh in #475

House-Keeping 🧹

• More ruff by @janosh in #344
• Move all type-hint only imports behind if TYPE_CHECKING by @janosh in #354
• ruff select perflint flake8-slots by @janosh in #395
• Bump ruff and fix PERF401: Use a list comprehension to create transformed list by @janosh in #421
• Simplify: dict.get(key, None) -> dict.get(key) by @janosh in #429
• dict.setdefault instead of if key not in dict: dict[key] = ... by @janosh in #452

New Contributors

• @naik-aakash made their first contribution in #279
• @matthewkuner made their first contribution in #322
• @gpetretto made their first contribution in #414

Full Changelog: v0.0.10...v0.0.11)

v0.0.10

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

Full Changelog: v0.0.9...v0.0.10

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.