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

v0.3.0

What's Changed

• Bump version by @Andrew-S-Rosen in #973
• Bump scikit-learn from 1.3.0 to 1.3.1 by @dependabot in #974
• Bump covalent-hpc-plugin from 0.0.2 to 0.0.5 by @dependabot in #975
• Bump prefect from 2.13.1 to 2.13.2 by @dependabot in #978
• Bump parsl from 2023.9.11 to 2023.9.18 by @dependabot in #976
• Bump pymatgen from 2023.9.10 to 2023.9.25 by @dependabot in #979
• Bump monty from 2023.9.5 to 2023.9.25 by @dependabot in #981
• Change default scratch location to CWD by @Andrew-S-Rosen in #982
• Allow for ~-based paths in RESULTS_DIR and SCRATCH_DIR, and don't make a symlink if not necessary by @Andrew-S-Rosen in #984
• Use a clearer default for the SCRATCH_DIR by @Andrew-S-Rosen in #986
• Refactoring by @Andrew-S-Rosen in #983
• Run prettier by @Andrew-S-Rosen in #988

Full Changelog: v0.2.8...v0.3.0

v0.2.8

Summary

Changed

• Decorators are now applied at import time rather than at function-call time.

Fixed

• Fixed compatability with FireWorks.
• Fixed I/O issue on Windows and NFS filesystems where Sella optimizations would crash.

What's Changed

• Update constraints to filters by @Andrew-S-Rosen in #957
• Update pyproject.toml by @Andrew-S-Rosen in #958
• ruff fixes by @Andrew-S-Rosen in #962
• Ensure proper closing of all traj and optimizer objects by @Andrew-S-Rosen in #963
• mypy fxes by @Andrew-S-Rosen in #965
• Switch from a delayed decorator to instant decorator for @job, @flow, and @subflow by @Andrew-S-Rosen in #966
• Test suite cleanup Part 1 by @Andrew-S-Rosen in #968
• Test cleanup part 2 by @Andrew-S-Rosen in #969
• Update decorators by @Andrew-S-Rosen in #970
• Further cleanup of testing suite by @Andrew-S-Rosen in #971
• refactor: remove unnecessary pass by @deepsource-autofix in #972

Full Changelog: v0.2.7...v0.2.8

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

v0.2.6

Summary

Added

• Add support for Path objects everywhere possible.

Changed

• Charge and spin multiplicity are now required arguments in molecular DFT calculators.
• Slab recipes now use make_slabs_from_bulk instead of make_max_slabs_from_bulk
• Use the logging module when warnings do not need to be immediately addressed.
• Functions are no longer used as kwargs in recipes to help with (de)serialization in certain workflow engines.

Removed

• Removed make_max_slabs_from_bulk function.

What's Changed

• Improve speed of initial import by @Andrew-S-Rosen in #879
• Update monty by @Andrew-S-Rosen in #880
• Make LMAXMIX clearer by @Andrew-S-Rosen in #881
• Transition from os --> pathlib by @Andrew-S-Rosen in #882
• format code with black, prettier and isort by @deepsource-autofix in #884
• format code with black, prettier and isort by @deepsource-autofix in #885
• Finish ruff fixes by @Andrew-S-Rosen in #886
• Add support for the Prefect workflow engine by @Andrew-S-Rosen in #875
• format code with black, prettier and isort by @deepsource-autofix in #889
• format code with black, prettier and isort by @deepsource-autofix in #891
• Fix prefect test by @Andrew-S-Rosen in #892
• format code with black, prettier and isort by @deepsource-autofix in #893
• Update mkdocs.yml by @Andrew-S-Rosen in #894
• Improve serializability of recipe inputs by @Andrew-S-Rosen in #895
• format code with black, prettier and isort by @deepsource-autofix in #897
• Use round instead of int by @Andrew-S-Rosen in #903
• Fix attribute check by @Andrew-S-Rosen in #906
• Use logging by @Andrew-S-Rosen in #907
• Clearer handling of spin multiplicity across recipes by @Andrew-S-Rosen in #905
• ruff . --fix by @Andrew-S-Rosen in #909
• Switch to using make_slabs_from_bulk in slab recipes by @Andrew-S-Rosen in #911
• Improve hyperlinking in docs by @Andrew-S-Rosen in #912
• format code with black, prettier and isort by @deepsource-autofix in #913
• Bump pymatgen from 2023.9.2 to 2023.9.10 by @dependabot in #914
• Bump prefect from 2.12.1 to 2.13.0 by @dependabot in #915
• Bump parsl from 2023.8.28 to 2023.9.4 by @dependabot in #917
• Bump maggma from 0.54.0 to 0.56.0 by @dependabot in #916
• Don't auto-set charge/spin in Q-Chem calculator by @Andrew-S-Rosen in #908

Full Changelog: v0.2.5...v0.2.6