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v0.17.0

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@Andrew-S-Rosen Andrew-S-Rosen released this 28 Jul 17:09
· 386 commits to main since this release
3ca13a3

[0.17.0]

This release includes some consolidation of YAML that most users do not interact with. It also updates a few parameters specific to the Rosen group. There should be no notable breaking changes for regular users of quacc.

Added

  • Added RosenFastSetPBE.yaml, RosenFastSetR2SCAN.yaml, and setups_rosen.yaml
  • The user will now be warned if they are likely to have Pulay stresses due to the use of Li_sv and ENCUT < 650

Changed

  • Renamed magmoms_base.yaml to magmoms_high.yaml
  • Merged the identical setups_54.yaml and setups_64.yaml files into a single setups_recommended.yaml
  • The RosenSets will now use Eu_3 and Yb_3 instead of Eu_2 and Yb_2

What's Changed

Full Changelog: v0.16.0...v0.17.0