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# Change log

## v0.0.16

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

### New Features 🎉

* Anharmonicity Quantification workflow by @4kevinbeck5 in https://github.com/materialsproject/atomate2/pull/901
* Workflow for Quasi-harmonic approximation (forcefields and VASP) by @JaGeo in https://github.com/materialsproject/atomate2/pull/903
* Atomate2 OpenMM integration & broader classical MD framework by @orionarcher in https://github.com/materialsproject/atomate2/pull/782
* Frequency Flattening Optimizer by @rohithsrinivaas in https://github.com/materialsproject/atomate2/pull/863
* Including VASP surface adsorption flow by @itsduowang in https://github.com/materialsproject/atomate2/pull/691
* Generalize forcefields for generic ASE calculator support by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/940

### Documentation 📖

* Input set tutorial by @JonathanSchmidt1 in https://github.com/materialsproject/atomate2/pull/780

### House-Keeping 🧹

* Remove emmet `==` pin in `pyproject.toml` and update version in `strict` by @Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/988

### New Contributors

* @4kevinbeck5 made their first contribution in https://github.com/materialsproject/atomate2/pull/901
* @orionarcher made their first contribution in https://github.com/materialsproject/atomate2/pull/782
* @rohithsrinivaas made their first contribution in https://github.com/materialsproject/atomate2/pull/863
* @itsduowang made their first contribution in https://github.com/materialsproject/atomate2/pull/691

**Full Changelog**: https://github.com/materialsproject/atomate2/compare/v0.0.15...v0.0.16

## v0.0.15

**NOTE**: This version updates the VASP workflows to use input sets defined in pymatgen. Please make sure your pymatgen version is updated accordingly.
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* `ruff` fixes by @janosh in https://github.com/materialsproject/atomate2/pull/894
* `ruff` fixes by @janosh in https://github.com/materialsproject/atomate2/pull/946

## New Contributors
### New Contributors

* @rul048 made their first contribution in https://github.com/materialsproject/atomate2/pull/775
* @davidwaroquiers made their first contribution in https://github.com/materialsproject/atomate2/pull/183
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* Update lobsterpy version by @naik-aakash in https://github.com/materialsproject/atomate2/pull/683
* Fix all ruff PT011 (not checking error message when testing exceptions) by @janosh in https://github.com/materialsproject/atomate2/pull/698

## New Contributors
### New Contributors

* @JonathanSchmidt1 made their first contribution in https://github.com/materialsproject/atomate2/pull/648
* @rdguha1995 made their first contribution in https://github.com/materialsproject/atomate2/pull/161
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* Future type annotations by @janosh in https://github.com/materialsproject/atomate2/pull/580
* Use `numpy.testing.assert_allclose` over assert `np.(all|is)close` by @janosh in https://github.com/materialsproject/atomate2/pull/582

## New Contributors
### New Contributors

* @mattmcdermott made their first contribution in https://github.com/materialsproject/atomate2/pull/506
* @tpurcell90 made their first contribution in https://github.com/materialsproject/atomate2/pull/568
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* Simplify: `dict.get(key, None)` -> `dict.get(key)` by @janosh in https://github.com/materialsproject/atomate2/pull/429
* `dict.setdefault` instead of `if key not in dict: dict[key] = ...` by @janosh in https://github.com/materialsproject/atomate2/pull/452

## New Contributors
### New Contributors

* @naik-aakash made their first contribution in https://github.com/materialsproject/atomate2/pull/279
* @matthewkuner made their first contribution in https://github.com/materialsproject/atomate2/pull/322
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