atomate2 0.0.16

v0.0.16

on Python PyPI

This release brings lots of new workflows and support for all ASE calculators.

New Features 🎉

• Anharmonicity Quantification workflow by @4kevinbeck5 in #901
• Workflow for Quasi-harmonic approximation (forcefields and VASP) by @JaGeo in #903
• Atomate2 OpenMM integration & broader classical MD framework by @orionarcher in #782
• Frequency Flattening Optimizer by @rohithsrinivaas in #863
• Including VASP surface adsorption flow by @itsduowang in #691
• Generalize forcefields for generic ASE calculator support by @esoteric-ephemera in #940

Documentation 📖

• Input set tutorial by @JonathanSchmidt1 in #780

House-Keeping 🧹

• Remove emmet == pin in pyproject.toml and update version in strict by @Andrew-S-Rosen in #988

New Contributors

• @4kevinbeck5 made their first contribution in #901
• @orionarcher made their first contribution in #782
• @rohithsrinivaas made their first contribution in #863
• @itsduowang made their first contribution in #691

Full Changelog: v0.0.15...v0.0.16