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1 | 1 | # Change log
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2 | 2 |
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| 3 | +## v0.0.16 |
| 4 | + |
| 5 | +This release brings lots of new workflows and support for all ASE calculators. |
| 6 | + |
| 7 | +### New Features 🎉 |
| 8 | + |
| 9 | +* Anharmonicity Quantification workflow by @4kevinbeck5 in https://github.com/materialsproject/atomate2/pull/901 |
| 10 | +* Workflow for Quasi-harmonic approximation (forcefields and VASP) by @JaGeo in https://github.com/materialsproject/atomate2/pull/903 |
| 11 | +* Atomate2 OpenMM integration & broader classical MD framework by @orionarcher in https://github.com/materialsproject/atomate2/pull/782 |
| 12 | +* Frequency Flattening Optimizer by @rohithsrinivaas in https://github.com/materialsproject/atomate2/pull/863 |
| 13 | +* Including VASP surface adsorption flow by @itsduowang in https://github.com/materialsproject/atomate2/pull/691 |
| 14 | +* Generalize forcefields for generic ASE calculator support by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/940 |
| 15 | + |
| 16 | +### Documentation 📖 |
| 17 | + |
| 18 | +* Input set tutorial by @JonathanSchmidt1 in https://github.com/materialsproject/atomate2/pull/780 |
| 19 | + |
| 20 | +### House-Keeping 🧹 |
| 21 | + |
| 22 | +* Remove emmet `==` pin in `pyproject.toml` and update version in `strict` by @Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/988 |
| 23 | + |
| 24 | +### New Contributors |
| 25 | + |
| 26 | +* @4kevinbeck5 made their first contribution in https://github.com/materialsproject/atomate2/pull/901 |
| 27 | +* @orionarcher made their first contribution in https://github.com/materialsproject/atomate2/pull/782 |
| 28 | +* @rohithsrinivaas made their first contribution in https://github.com/materialsproject/atomate2/pull/863 |
| 29 | +* @itsduowang made their first contribution in https://github.com/materialsproject/atomate2/pull/691 |
| 30 | + |
| 31 | +**Full Changelog**: https://github.com/materialsproject/atomate2/compare/v0.0.15...v0.0.16 |
| 32 | + |
3 | 33 | ## v0.0.15
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4 | 34 |
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5 | 35 | **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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72 | 102 | * `ruff` fixes by @janosh in https://github.com/materialsproject/atomate2/pull/894
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73 | 103 | * `ruff` fixes by @janosh in https://github.com/materialsproject/atomate2/pull/946
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74 | 104 |
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75 |
| -## New Contributors |
| 105 | +### New Contributors |
76 | 106 |
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77 | 107 | * @rul048 made their first contribution in https://github.com/materialsproject/atomate2/pull/775
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78 | 108 | * @davidwaroquiers made their first contribution in https://github.com/materialsproject/atomate2/pull/183
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127 | 157 | * Update lobsterpy version by @naik-aakash in https://github.com/materialsproject/atomate2/pull/683
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128 | 158 | * Fix all ruff PT011 (not checking error message when testing exceptions) by @janosh in https://github.com/materialsproject/atomate2/pull/698
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129 | 159 |
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130 |
| -## New Contributors |
| 160 | +### New Contributors |
131 | 161 |
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132 | 162 | * @JonathanSchmidt1 made their first contribution in https://github.com/materialsproject/atomate2/pull/648
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133 | 163 | * @rdguha1995 made their first contribution in https://github.com/materialsproject/atomate2/pull/161
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@@ -235,7 +265,7 @@ The API of `Maker.maker` for all workflows (VASP, CP2K, force fields) have been
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235 | 265 | * Future type annotations by @janosh in https://github.com/materialsproject/atomate2/pull/580
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236 | 266 | * Use `numpy.testing.assert_allclose` over assert `np.(all|is)close` by @janosh in https://github.com/materialsproject/atomate2/pull/582
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237 | 267 |
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238 |
| -## New Contributors |
| 268 | +### New Contributors |
239 | 269 |
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240 | 270 | * @mattmcdermott made their first contribution in https://github.com/materialsproject/atomate2/pull/506
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241 | 271 | * @tpurcell90 made their first contribution in https://github.com/materialsproject/atomate2/pull/568
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@@ -353,7 +383,7 @@ reciprocal_density_metal` instead of `reciprocal_density` for metallic systems.
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353 | 383 | * Simplify: `dict.get(key, None)` -> `dict.get(key)` by @janosh in https://github.com/materialsproject/atomate2/pull/429
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354 | 384 | * `dict.setdefault` instead of `if key not in dict: dict[key] = ...` by @janosh in https://github.com/materialsproject/atomate2/pull/452
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355 | 385 |
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356 |
| -## New Contributors |
| 386 | +### New Contributors |
357 | 387 |
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358 | 388 | * @naik-aakash made their first contribution in https://github.com/materialsproject/atomate2/pull/279
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359 | 389 | * @matthewkuner made their first contribution in https://github.com/materialsproject/atomate2/pull/322
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