v0.3.10

Summary

Changed

• DFTB+ MaxSccIterations set to 200 by default
• SCC errors in DFTB+ relaxations will be reported with higher priority than a relaxation error

What's Changed

• Better DFTB+ error checking by @Andrew-S-Rosen in #1101
• style: format code with Black, isort and Prettier by @deepsource-autofix in #1102

Full Changelog: v0.3.9...v0.3.10

v0.3.9

[0.3.9]

Changed

• Changed prefix of scratch directories to have the datetime in it for easier debugging

Fixed

• DFTB+ recipes now won't crash when kpts=None for structures with PBCs

Full Changelog: v0.3.8...v0.3.9

v0.3.8

Summary

Bumped minimum version of Parsl.

What's Changed

• Bump version by @Andrew-S-Rosen in #1086
• Update pyproject.toml by @Andrew-S-Rosen in #1089
• Update README.md by @Andrew-S-Rosen in #1090
• Update README.md by @Andrew-S-Rosen in #1093
• Bump prefect from 2.13.7 to 2.13.8 by @dependabot in #1094
• Bump scikit-learn from 1.3.1 to 1.3.2 by @dependabot in #1096
• Bump pymatgen-analysis-defects from 2023.8.22 to 2023.10.19 by @dependabot in #1095
• Bump emmet-core from 0.70.4 to 0.71.2 by @dependabot in #1097
• Update pyproject.toml by @Andrew-S-Rosen in #1098

Full Changelog: v0.3.7...v0.3.8

v0.3.7

[0.3.7]

Added

• Added type-hinting for schemas

Changed

• Recipes now take Atoms instead of Atoms | dict as input
• Recipes no longer require the use of fetch_atoms
• Standardized schema fields

Removed

• Removed the fetch_atoms function

v0.3.6

[0.3.6]

Added

• Added a VASP_MIN_VERSION setting.

Fixed

• Fixed VASP recipes to always respect calc_swaps by default.
• Fixed setting multiple cores in Custodian for Q-Chem runs.

What's Changed

• Update Parsl docs by @Andrew-S-Rosen in #1035
• Update index.md by @Andrew-S-Rosen in #1041
• Update jobflow instructions by @Andrew-S-Rosen in #1042
• Update docs by @Andrew-S-Rosen in #1043
• Bump covalent-hpc-plugin from 0.0.5 to 0.0.7 by @dependabot in #1045
• Bump emmet-core from 0.69.6 to 0.69.11 by @dependabot in #1046
• Bump torch from 2.0.1 to 2.1.0 by @dependabot in #1047
• Bump custodian from 2023.7.22 to 2023.10.9 by @dependabot in #1048
• style: format code with Black, isort and Prettier by @deepsource-autofix in #1051
• Bump maggma from 0.57.0 to 0.57.2 by @dependabot in #1052
• Bump parsl from 2023.9.25 to 2023.10.2 by @dependabot in #1053
• style: format code with Black, isort and Prettier by @deepsource-autofix in #1054
• Emphasize Parsl more in the docs by @Andrew-S-Rosen in #1040
• Always obey the user's calc_swaps in Vasp calculator. by @Andrew-S-Rosen in #1056
• Modify MP workflow to match that in atomate2 by @Andrew-S-Rosen in #1033

Full Changelog: v0.3.5...v0.3.6

v0.3.5

Summary

Added

• Added a new VibThermoSchema that merges the VibSchema and ThermoSchema as a convenience

Changed

• The output of recies no longer automatically removes blank lists/dicts/sets to maintain a consistent schema.
• The tblite freq_job and lj freq_job now use VibThermoSchema as the output
• Changed default SCRATCH_DIR from Path.cwd() / ".scratch" to Path("~/.scratch")

What's Changed

• Update default scratch directory by @Andrew-S-Rosen in #1030
• style: format code with Black, isort and Prettier by @deepsource-autofix in #1031
• Re-order wflow engine import by @Andrew-S-Rosen in #1032
• Add support for a merged frequency and thermo schema by @Andrew-S-Rosen in #1026

Full Changelog: v0.3.4...v0.3.5

v0.3.4

Summary

Added

• Added a new documentation section for worked examples on HPC.

Changed

• Updated the minimum required versions for Pymatgen and emmet-core to reflect Pydantic 2 update.
• Added symprec=1e-8 to the default parameters of VASP relaxation jobs.
• VASP bulk recipes now use "BulkSet" as the default preset instead of None.
• VASP slab recipes now use "SlabSet" as the default preset instead of None.

What's Changed

• Improve the deployment docs by @Andrew-S-Rosen in #1025
• Bump emmet-core and pymatgen by @Andrew-S-Rosen in #1028
• Add default presets in VASP recipes by @Andrew-S-Rosen in #1029

Full Changelog: v0.3.3...v0.3.4

v0.3.3

Summary

Fixed dependency version resolution when installing Covalent.

Full Changelog: v0.3.2...v0.3.3

v0.3.2

Summary

Migration to Pydantic 2 is complete, along with the corresponding dependencies.

What's Changed

• Bump version by @Andrew-S-Rosen in #1003
• Rename thermo summarizer by @Andrew-S-Rosen in #1004
• Improved handling of PRIMARY_STORE validation by @Andrew-S-Rosen in #1005
• style: format code with Black, Prettier and isort by @deepsource-autofix in #1008
• style: format code with Black, Prettier and isort by @deepsource-autofix in #1012
• style: format code with Black, Prettier and isort by @deepsource-autofix in #1010
• style: format code with Black, Prettier and isort by @deepsource-autofix in #1011
• Add support for Pydantic 2 by @Andrew-S-Rosen in #876
• Bump prefect from 2.13.2 to 2.13.3 by @dependabot in #1014
• Bump prefect from 2.13.3 to 2.13.4 by @dependabot in #1017
• Bump minimum Covalent version by @Andrew-S-Rosen in #1019
• Revert pmg update by @Andrew-S-Rosen in #1020

Full Changelog: v0.3.1...v0.3.2

v0.3.1

What's Changed

• Add jobflow tests by @Andrew-S-Rosen in #989
• Refactor Custodian module into quacc.calculators by @Andrew-S-Rosen in #991
• Refactor thermo by @Andrew-S-Rosen in #992
• Bump parsl from 2023.9.18 to 2023.9.25 by @dependabot in #995
• Update pydantic types in config file by @Andrew-S-Rosen in #994
• Make folder for builders by @Andrew-S-Rosen in #999
• Make fetch_atoms a primary import by @Andrew-S-Rosen in #1001
• Refactor atoms handling by @Andrew-S-Rosen in #1000
• Include validation of Maggma store in Pydantic settings by @Andrew-S-Rosen in #1002

Full Changelog: v0.3.0...v0.3.1