diff --git a/CHANGELOG.md b/CHANGELOG.md index d735d0d581..37179d49e9 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,5 +1,35 @@ # Change log +## v0.0.16 + +This release brings lots of new workflows and support for all ASE calculators. + +### New Features ๐ŸŽ‰ + +* 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 ๐Ÿ“– + +* Input set tutorial by @JonathanSchmidt1 in https://github.com/materialsproject/atomate2/pull/780 + +### House-Keeping ๐Ÿงน + +* 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. @@ -72,7 +102,7 @@ * `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 @@ -127,7 +157,7 @@ * 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 @@ -235,7 +265,7 @@ The API of `Maker.maker` for all workflows (VASP, CP2K, force fields) have been * 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 @@ -353,7 +383,7 @@ reciprocal_density_metal` instead of `reciprocal_density` for metallic systems. * 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