v0.4.0

[0.4.0]

Added

• Added quacc.recipes.common, including quacc.recipes.common.slabs, quacc.recipes.common.defects, and quacc.recipes.common.phonons
• Added phonopy schema in quacc.schemas.phonopy
• Added EMT phonon workflow

Changed

• The method for specifying swaps to the default calculator arguments in recipes has been overhauled. In place of the previous calc_swaps: dict approach, additional parameters can be specified via the **kwargs. In practice, this means in recipes you can do scf = "diis", max_steps=100 instead of calc_swaps={"scf":"diis", "max_steps":100}, for instance.
• Moved quacc.runners.calc to quacc.runners.ase
• Moved quacc.runners.prep to quacc.schemas.prep
• Reduced code duplication across complex flows

What's Changed

• Rename runners.calc to runners.ase by @Andrew-S-Rosen in #1149
• Simplify subflows by @Andrew-S-Rosen in #1152
• Add more type-hints by @Andrew-S-Rosen in #1156
• Calc swaps by @Andrew-S-Rosen in #1157
• Add phonon workflow by @Andrew-S-Rosen in #1155
• Check if Orca size is more then 1 mb by @rishav-karanjit in #1163
• style: format code with Black, isort and Prettier by @deepsource-autofix in #1164
• Bump maggma from 0.57.4 to 0.57.5 by @dependabot in #1166
• Bump emmet-core from 0.71.2 to 0.72.8 by @dependabot in #1167
• Bump prefect from 2.14.2 to 2.14.3 by @dependabot in #1169
• Bump monty from 2023.9.25 to 2023.11.3 by @dependabot in #1168
• Refactor VASP slab workflow by @Andrew-S-Rosen in #1172
• Refactor phonon workflow by @Andrew-S-Rosen in #1173
• Refactor slab calculations by @Andrew-S-Rosen in #1176
• Refactor by @Andrew-S-Rosen in #1177
• Fix type hints by @Andrew-S-Rosen in #1179

New Contributors

• @rishav-karanjit made their first contribution in #1163

Full Changelog: v0.3.13...v0.4.0