v0.2.7

Summary

Added

• Added a freq_job recipe in Q-Chem (@samblau)
• Added support for TRICs in Sella calculations (@samblau)
• Added more output data in the Q-Chem recipes

Changed

• Refactored all recipes to prevent code duplication
• Set LREAL = False in VASP BulkSet.yaml

Fixed

• Added missing copy_files kwargs to various recipes

What's Changed

• Bump shakenbreak from 3.2.1 to 3.2.2 by @dependabot in #918
• Add LREAL = False to BulkSet.yaml by @Andrew-S-Rosen in #919
• Refactor FreqSchema by @Andrew-S-Rosen in #923
• Change Warning to ValueError in Thermo schema by @Andrew-S-Rosen in #924
• Clean up NewtonNet recipes by @Andrew-S-Rosen in #925
• Clean up NewtonNet recipes some more by @Andrew-S-Rosen in #926
• Add Q-Chem Freq by @samblau in #921
• style: format code with Black, Prettier and isort by @deepsource-autofix in #927
• Sourcery refactor by @Andrew-S-Rosen in #928
• Add missing copy_files kwargs by @Andrew-S-Rosen in #930
• Bump prefect from 2.13.0 to 2.13.1 by @dependabot in #932
• Bump parsl from 2023.9.4 to 2023.9.11 by @dependabot in #933
• Bump emmet-core from 0.67.5 to 0.68.0 by @dependabot in #931
• Don't use validate_parameters kwarg in Prefect by @Andrew-S-Rosen in #934
• Clean up of Q-Chem calculator by @Andrew-S-Rosen in #936
• Add support for Q-Chem internal optimizers by @Andrew-S-Rosen in #938
• Clean up q-chem calculator by @Andrew-S-Rosen in #939
• Refactor recipes by @Andrew-S-Rosen in #940
• Continue recipe refactoring by @Andrew-S-Rosen in #943
• Remove redundant dict creation by @Andrew-S-Rosen in #944
• Add MemoryStore to conftest by @Andrew-S-Rosen in #948
• Bump numpy from 1.25.2 to 1.26.0 by @dependabot in #949
• Refactor VASP and cclib schemas by @Andrew-S-Rosen in #947
• Rename VASP and cclib summarizers by @Andrew-S-Rosen in #950
• Expose TRICs by @samblau in #945
• style: format code with Black, Prettier and isort by @deepsource-autofix in #951
• Add more rigorous tests for use_TRICs by @Andrew-S-Rosen in #952
• Add more TRICs tests by @Andrew-S-Rosen in #953
• Allow for setting of NBO path in Q-Chem settings by @Andrew-S-Rosen in #955
• Update schema in Q-Chem calculator by @Andrew-S-Rosen in #954

Full Changelog: v0.2.6...v0.2.7