atomate2 0.0.19

v0.0.19

on Python PyPI

Bug Fixes 🐛

• CP2K fixes by @janosh in #1056
• bug fix for linear strain passing in qha by @JaGeo in #1061
• Fix generate_phonon_displacements magmom removal side effect by @janosh in #1064
• Fixed Failing Abinit tests bis by @VicTrqt in #1108

Enhancements 🛠

• Add trajectory reporter to openmm workflow by @orionarcher in #1053
• PhononMaker add options to calculate_pdos and save force constants to file by @chouyoudou in #1008
• Allow MatPesStaticFlowMaker(static2=None) by @janosh in #997

Documentation 📖

• Minor docs cleanup by @esoteric-ephemera in #1047
• add openmm description to docs by @JaGeo in #1069
• Docs update, forcefield elastic convenience maker, forcefield enum hydration by @esoteric-ephemera in #1072
• Added the ChemRxiv citation by @hrushikesh-s in #1107
• Fix docs by @janosh in #1109

House-Keeping 🧹

• Fix minor phonon code formatting issues + typos by @janosh in #1070
• Fix bump phonopy by @naik-aakash in #1006
• update calorine version by @naik-aakash in #1083
• Deprecated Structure.ntypesp in pymatgen by @jmmshn in #1105

New Contributors

• @chouyoudou made their first contribution in #1008
• @VicTrqt made their first contribution in #1108

Full Changelog: v0.0.18...v0.0.19