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- Update IO classes to use pymatgen base classes ([@rkingsbury](https://github.com/rkingsbury), [#141](https://github.com/materialsproject/atomate2/pull/141))
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- Read and write VASP structures with higher precision ([@JaGeo](https://github.com/JaGeo), [#167](https://github.com/materialsproject/atomate2/pull/167))
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- Update IO classes to use pymatgen base classes ([@rkingsbury][rkingsbury], [#141](https://github.com/materialsproject/atomate2/pull/141))
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- Read and write VASP structures with higher precision ([@JaGeo][jageo], [#167](https://github.com/materialsproject/atomate2/pull/167))
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Bug fixes:
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- Fix code examples in docs ([@JaGeo](https://github.com/JaGeo), [#169](https://github.com/materialsproject/atomate2/pull/169))
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- Fix f-orbital DOS properties ([@arosen93](https://github.com/arosen93), [#138](https://github.com/materialsproject/atomate2/pull/138))
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- Fix `mock_run_vasp` testing to accept args ([@mjwen](https://github.com/mjwen), [#151](https://github.com/materialsproject/atomate2/pull/151))
- Add mag_density to VASP output doc ([@arosen93](https://github.com/arosen93), [#65](https://github.com/materialsproject/atomate2/pull/66))
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- Double relax maker now supports two different Makers ([@arosen93](https://github.com/arosen93), [#32](https://github.com/materialsproject/atomate2/pull/32))
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- Add mag_density to VASP output doc ([@arosen93][arosen], [#65](https://github.com/materialsproject/atomate2/pull/66))
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- Double relax maker now supports two different Makers ([@arosen93][arosen], [#32](https://github.com/materialsproject/atomate2/pull/32))
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Bug fixes:
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- Store band structure efermi in CalculationOutput ([@arosen93](https://github.com/arosen93), [#66](https://github.com/materialsproject/atomate2/pull/66))
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- Support for VASP6 and latest pymatgen ([@arosen93](https://github.com/arosen93), [#75](https://github.com/materialsproject/atomate2/pull/75))
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- Store band structure efermi in CalculationOutput ([@arosen93][arosen], [#66](https://github.com/materialsproject/atomate2/pull/66))
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- Support for VASP6 and latest pymatgen ([@arosen93][arosen], [#75](https://github.com/materialsproject/atomate2/pull/75))
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- Fixed atomate2 version string.
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- Disabled orbital projections in the electron-phonon workflow.
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@@ -73,11 +96,11 @@ This version removed Python 3.7 support following numpy and pymatgen.
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New features:
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- Base schema for molecule task documents ([@arosen93](https://github.com/arosen93), [#54](https://github.com/materialsproject/atomate2/pull/54))
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- Base schema for molecule task documents ([@arosen93][arosen], [#54](https://github.com/materialsproject/atomate2/pull/54))
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Bug fixes:
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- Fix VASP relaxation using custodian "FULL_OPT" ([@arosen93](https://github.com/arosen93), [#42](https://github.com/materialsproject/atomate2/pull/42))
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- Fix VASP relaxation using custodian "FULL_OPT" ([@arosen93][arosen], [#42](https://github.com/materialsproject/atomate2/pull/42))
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- Fix supercell generation and input sets in electron-phonon workflow.
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- Fix `HSEBSSetGenerator` INCAR settings.
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- Fix issue with magnetism in SOC structures.
@@ -101,8 +124,8 @@ New features:
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Enhancements:
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- Support for automatic handling of ISPIN.
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- Add MP base sets ([@arosen93](https://github.com/arosen93), [#27](https://github.com/materialsproject/atomate2/pull/27))
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