v0.4.2

[0.4.2]

Added

• Added a Jenkins-based test suite that runs tests on HPC resources without mocking for Gaussian, GULP, ORCA, and VASP (minimal)
• Added a TBLite phonon recipe

Changed

• Changed the auto_kpts kwarg in the Vasp calculator to pmg_kpts
• Internal refactoring of recipes to have a separate _base.py module when appropriate
• Removed the unnecessary Atoms arg from the calc_setup function

Fixed

• Fixed slow initial import (3 s --> 1 s)
• Fixed a few broken type hints
• Fixed functional and basis set strings in Gaussian recipes
• Uses number of physical cores instead of logical cores as default for molecular DFT recipes

New Contributors

• @janosh made their first contribution in #1283

Full Changelog: v0.4.1...0.4.2

v0.4.1

[0.4.1]

Changed

• Switched to using the PyPi release of NewtonNet (1.1).
• NewtonNet recipes don't run a Hessian calculation by default unless needed

Fixed

• Fixed circular import issue when running Q-Chem calculations.

Removed

• Removed unsupported qchem_internal_relax_job

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

v0.3.13

Summary

The ASE hackathon resulted in a lot of changes to the ASE codebase, several of which broke quacc. This version updates quacc to support the new master version of ASE as of 11/2/2023.

v0.3.12

[0.3.12]

Added

• Added a basic phonon runner in quacc.runners.calc.phonons
• Added a TBLite phonon recipe phonon_job
• Added more type hints for input keyword arguments
• Added the quacc info command-line argument for error reporting

Changed

• Consolidated VASP INCAR co-pilot settings
• Internal refactoring of the Q-Chem and VASP calculators

Fixed

• All Path-based settings have .expanduser() applied

What's Changed

• Use .expanduser() on Path settings by @Andrew-S-Rosen in #1105
• Add Python 3.12 to test suite by @Andrew-S-Rosen in #1106
• Change ValueError to RuntimeError when cclib fails by @Andrew-S-Rosen in #1107
• Add ASE lower bound by @Andrew-S-Rosen in #1109
• Switch away from deprecated datetime utility by @Andrew-S-Rosen in #1110
• Better path handling for docs by @Andrew-S-Rosen in #1115
• Refactor custom calculators by @Andrew-S-Rosen in #1117
• Add a skipcq to qchem custodian by @Andrew-S-Rosen in #1118
• Refactor Q-Chem calculator by @Andrew-S-Rosen in #1122
• Cleaner parsing of Q-Chem scratch files by @Andrew-S-Rosen in #1124
• Clean up code comments by @Andrew-S-Rosen in #1125
• Clarify docstrings and type hints by @Andrew-S-Rosen in #1126
• Refactor VASP calculator by @Andrew-S-Rosen in #1127
• Clarify VASP default settings by @Andrew-S-Rosen in #1128
• Vasp INCAR co-pilot redesign by @Andrew-S-Rosen in #1129
• Faster checking of workflow engine in settings by @Andrew-S-Rosen in #1131
• Bump prefect from 2.13.8 to 2.14.2 by @dependabot in #1132
• Run docformatter by @Andrew-S-Rosen in #1133
• Add a quacc info command line option by @Andrew-S-Rosen in #1134
• Add phonon maker by @Andrew-S-Rosen in #1137
• Improve phonon handling by @Andrew-S-Rosen in #1138

Full Changelog: v0.3.11...v0.3.12

v0.3.11

Summary

Improved error messages when calculations fail, highlighting what working directory to look at.

What's Changed

• Refactor DFTB+ error handling by @Andrew-S-Rosen in #1103
• Clearer error handling by @Andrew-S-Rosen in #1104

Full Changelog: v0.3.10...v0.3.11

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