|
1 | 1 | # Change log
|
2 | 2 |
|
| 3 | +## v0.0.12 |
| 4 | + |
| 5 | +* Breaking: default `Atomate2Settings.VASP_INHERIT_INCAR` to `False` by @janosh in https://github.com/materialsproject/atomate2/pull/594 |
| 6 | + |
| 7 | +### Bug Fixes 🐛 |
| 8 | +* Enforce magmom precedence in INCAR creation by @mattmcdermott in https://github.com/materialsproject/atomate2/pull/506 |
| 9 | +* Warn on empty config by @janosh in https://github.com/materialsproject/atomate2/pull/522 |
| 10 | +* CP2K use `calcs_reversed[0]` instead of `calcs_reversed[-1]` to not reverse again by @janosh in https://github.com/materialsproject/atomate2/pull/534 |
| 11 | +* Fix wrong INCAR values in MP workflows by @janosh in https://github.com/materialsproject/atomate2/pull/550 |
| 12 | +* Fix failing tests from Pydantic v2 migration by @hrushikesh-s in https://github.com/materialsproject/atomate2/pull/558 |
| 13 | +* fixing pydantic v2 test errors by @hrushikesh-s in https://github.com/materialsproject/atomate2/pull/565 |
| 14 | +* `parse_additional_json()` ignore `FW.json.gz` in output directories by @janosh in https://github.com/materialsproject/atomate2/pull/574 |
| 15 | +* Fix `bandgap_tol` and delete `bandgap_override` on `MPMetaGGARelaxSetGenerator` by @janosh in https://github.com/materialsproject/atomate2/pull/553 |
| 16 | +* Fix `VaspInputGenerator`'s `_set_kspacing` not respecting `auto_ismear = False` nor `auto_kspacing = False` by @janosh in https://github.com/materialsproject/atomate2/pull/576 |
| 17 | +* Clean up VASP powerups, correct params in MP flows, test for `_set_u_params`, test for `_set_kspacing`, fix `_get_incar` method of `VaspInputSet` by @esoteric-ephemera in https://github.com/materialsproject/atomate2/pull/561 |
| 18 | +* Fix Lobster workflow by @JaGeo in https://github.com/materialsproject/atomate2/pull/583 |
| 19 | +* Change `MatPesGGAPlusMetaGGAStaticMaker.output` to dict containing both statics by @janosh in https://github.com/materialsproject/atomate2/pull/586 |
| 20 | +* Test MP + MatPES set generators by @janosh in https://github.com/materialsproject/atomate2/pull/596 |
| 21 | +### Enhancements 🛠 |
| 22 | +* Add StructureMetadata as baseclass for output documents by @gpetretto in https://github.com/materialsproject/atomate2/pull/514 |
| 23 | +* Materials Project GGA and meta-GGA workflows by @janosh in https://github.com/materialsproject/atomate2/pull/504 |
| 24 | +* [WIP] MP-compatible r2SCAN workflow (and a few general INCAR improvements) by @Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/362 |
| 25 | +* Update to Pydantic v2 by @hrushikesh-s in https://github.com/materialsproject/atomate2/pull/567 |
| 26 | +* Add MatPES GGA and r2SCAN static makers by @janosh in https://github.com/materialsproject/atomate2/pull/532 |
| 27 | +* Move elastic workflow to common and build force-field elastic workflow by @JaGeo in https://github.com/materialsproject/atomate2/pull/581 |
| 28 | +### Documentation 📖 |
| 29 | +* Update @arosen93 to @Andrew-S-Rosen by @Andrew-S-Rosen in https://github.com/materialsproject/atomate2/pull/516 |
| 30 | +* Add Aaron Kaplan and Matthew McDermott to `contributors.md` by @janosh in https://github.com/materialsproject/atomate2/pull/560 |
| 31 | +* Document architectural difference between atomate 1 and 2 by @janosh in https://github.com/materialsproject/atomate2/pull/381 |
| 32 | +* Add Thomas Purcell to `contributors.md` by @tpurcell90 in https://github.com/materialsproject/atomate2/pull/568 |
| 33 | +* Add Alex Bonkowski to contributors list by @JaGeo in https://github.com/materialsproject/atomate2/pull/573 |
| 34 | +* Add @matthewkuner to contributors by @matthewkuner in https://github.com/materialsproject/atomate2/pull/575 |
| 35 | +* Update contributors.md by @utf in https://github.com/materialsproject/atomate2/pull/579 |
| 36 | +### House-Keeping 🧹 |
| 37 | +* Remove `__all__` from all modules by @janosh in https://github.com/materialsproject/atomate2/pull/540 |
| 38 | +* removed py38 support, and add py 3.11 support by @naik-aakash in https://github.com/materialsproject/atomate2/pull/537 |
| 39 | +* Check full INCAR by default in `mock_vasp` fixture by @janosh in https://github.com/materialsproject/atomate2/pull/551 |
| 40 | +* skip validate charge test by @jmmshn in https://github.com/materialsproject/atomate2/pull/563 |
| 41 | +* Add some type annotations by @ab5424 in https://github.com/materialsproject/atomate2/pull/578 |
| 42 | +* Future type annotations by @janosh in https://github.com/materialsproject/atomate2/pull/580 |
| 43 | +* Use `numpy.testing.assert_allclose` over assert `np.(all|is)close` by @janosh in https://github.com/materialsproject/atomate2/pull/582 |
| 44 | + |
| 45 | +## New Contributors |
| 46 | +* @mattmcdermott made their first contribution in https://github.com/materialsproject/atomate2/pull/506 |
| 47 | +* @tpurcell90 made their first contribution in https://github.com/materialsproject/atomate2/pull/568 |
| 48 | +* @esoteric-ephemera made their first contribution in https://github.com/materialsproject/atomate2/pull/561 |
| 49 | +* @ab5424 made their first contribution in https://github.com/materialsproject/atomate2/pull/578 |
| 50 | + |
| 51 | +**Full Changelog**: https://github.com/materialsproject/atomate2/compare/v0.0.11...v0.0.12 |
| 52 | + |
3 | 53 | ## v0.0.11
|
4 | 54 |
|
5 | 55 | ### Task Document Changes
|
|
0 commit comments