atomate2 0.0.9

v0.0.9

on Python PyPI

New features:

• Defect formation energy workflow with VASP implementation (@jmmshn, #215)
• Job to retrieve a structure from the MP API at run-time (@mkhorton, #176)

Enhancements:

• Documentation of phonon workflow (@QuantumChemist, #232)
• Refactor defect code (@jmmshn, #214)
• Use ruff for linting (@janosh, #250)

Bug fixes:

• Use correct k-point density in phonon workflow (@JaGeo, #177)
• Fix use of expanduser path (@nwinner, #180)
• Correct calcs_reversed to be in the proper order (@Zhuoying, #182)
• Bugfix for store_volumetric_data (@jmmshn, #212)

New Contributors

• @mkhorton made their first contribution in #176
• @nwinner made their first contribution in #180
• @Zhuoying made their first contribution in #182
• @QuantumChemist made their first contribution in #232

Full Changelog: v0.0.8...v0.0.9