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Bump atomate2 from 0.0.10 to 0.0.11 #45

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@dependabot dependabot bot commented on behalf of github Sep 4, 2023

Bumps atomate2 from 0.0.10 to 0.0.11.

Release notes

Sourced from atomate2's releases.

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 🎉

Bug Fixes 🐛

... (truncated)

Changelog

Sourced from atomate2's changelog.

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 🐛

... (truncated)

Commits

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Bumps [atomate2](https://github.com/materialsproject/atomate2) from 0.0.10 to 0.0.11.
- [Release notes](https://github.com/materialsproject/atomate2/releases)
- [Changelog](https://github.com/materialsproject/atomate2/blob/main/CHANGELOG.md)
- [Commits](materialsproject/atomate2@v0.0.10...v0.0.11)

---
updated-dependencies:
- dependency-name: atomate2
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <[email protected]>
@dependabot dependabot bot added dependencies Pull requests that update a dependency file python Pull requests that update Python code labels Sep 4, 2023
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dependabot bot commented on behalf of github Sep 14, 2023

Looks like atomate2 is up-to-date now, so this is no longer needed.

@dependabot dependabot bot closed this Sep 14, 2023
@dependabot dependabot bot deleted the dependabot/pip/atomate2-0.0.11 branch September 14, 2023 19:38
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