atomate2 0.0.12

v0.0.12

on Python PyPI

• Breaking: default Atomate2Settings.VASP_INHERIT_INCAR to False by @janosh in #594

Bug Fixes 🐛

• Enforce magmom precedence in INCAR creation by @mattmcdermott in #506
• Warn on empty config by @janosh in #522
• CP2K use calcs_reversed[0] instead of calcs_reversed[-1] to not reverse again by @janosh in #534
• Fix wrong INCAR values in MP workflows by @janosh in #550
• Fix failing tests from Pydantic v2 migration by @hrushikesh-s in #558
• fixing pydantic v2 test errors by @hrushikesh-s in #565
• parse_additional_json() ignore FW.json.gz in output directories by @janosh in #574
• Fix bandgap_tol and delete bandgap_override on MPMetaGGARelaxSetGenerator by @janosh in #553
• Fix VaspInputGenerator's _set_kspacing not respecting auto_ismear = False nor auto_kspacing = False by @janosh in #576
• Clean up VASP powerups, correct params in MP flows, test for _set_u_params, test for _set_kspacing, fix _get_incar method of VaspInputSet by @esoteric-ephemera in #561
• Fix Lobster workflow by @JaGeo in #583
• Change MatPesGGAPlusMetaGGAStaticMaker.output to dict containing both statics by @janosh in #586
• Test MP + MatPES set generators by @janosh in #596

Enhancements 🛠

• Add StructureMetadata as baseclass for output documents by @gpetretto in #514
• Materials Project GGA and meta-GGA workflows by @janosh in #504
• [WIP] MP-compatible r2SCAN workflow (and a few general INCAR improvements) by @Andrew-S-Rosen in #362
• Update to Pydantic v2 by @hrushikesh-s in #567
• Add MatPES GGA and r2SCAN static makers by @janosh in #532
• Move elastic workflow to common and build force-field elastic workflow by @JaGeo in #581

Documentation 📖

• Update @arosen93 to @Andrew-S-Rosen by @Andrew-S-Rosen in #516
• Add Aaron Kaplan and Matthew McDermott to contributors.md by @janosh in #560
• Document architectural difference between atomate 1 and 2 by @janosh in #381
• Add Thomas Purcell to contributors.md by @tpurcell90 in #568
• Add Alex Bonkowski to contributors list by @JaGeo in #573
• Add @matthewkuner to contributors by @matthewkuner in #575
• Update contributors.md by @utf in #579

House-Keeping 🧹

• Remove __all__ from all modules by @janosh in #540
• removed py38 support, and add py 3.11 support by @naik-aakash in #537
• Check full INCAR by default in mock_vasp fixture by @janosh in #551
• skip validate charge test by @jmmshn in #563
• Add some type annotations by @ab5424 in #578
• Future type annotations by @janosh in #580
• Use numpy.testing.assert_allclose over assert np.(all|is)close by @janosh in #582

New Contributors

• @mattmcdermott made their first contribution in #506
• @tpurcell90 made their first contribution in #568
• @esoteric-ephemera made their first contribution in #561
• @ab5424 made their first contribution in #578

Full Changelog: v0.0.11...v0.0.12