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CHANGELOG.md

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Change log
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==========
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v0.0.9
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------
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New features:
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- Defect formation energy workflow with VASP implementation ([@jmmshn][jmmshn], [#215](https://github.com/materialsproject/atomate2/pull/215))
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- Job to retrieve a structure from the MP API at run-time ([@mkhorton][mkhorton], [#176](https://github.com/materialsproject/atomate2/pull/176]))
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12+
Enhancements:
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- Documentation of phonon workflow ([@QuantumChemist][quantumchemist], [#232](https://github.com/materialsproject/atomate2/pull/232))
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- Refactor defect code ([@jmmshn][jmmshn], [#214](https://github.com/materialsproject/atomate2/pull/214))
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- Use `ruff` for linting ([@janosh][janosh], [#250](https://github.com/materialsproject/atomate2/pull/250))
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Bug fixes:
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- Use correct k-point density in phonon workflow ([@JaGeo][jageo], [#177](https://github.com/materialsproject/atomate2/pull/177))
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- Fix use of `expanduser` path ([@nwinner][nwinner], [#180](https://github.com/materialsproject/atomate2/pull/180))
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- Correct `calcs_reversed` to be in the proper order ([@Zhuoying][zhuoying], [#182](https://github.com/materialsproject/atomate2/pull/182))
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- Bugfix for `store_volumetric_data` ([@jmmshn][jmmshn], [#212](https://github.com/materialsproject/atomate2/pull/212))
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v0.0.8
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------
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New features:
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- VASP Phonopy workflow ([@JaGeo](https://github.com/JaGeo), [#137](https://github.com/materialsproject/atomate2/pull/137))
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- Molecular dynamics VASP job ([@mjwen](https://github.com/mjwen), [#134](https://github.com/materialsproject/atomate2/pull/134))
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- VASP Phonopy workflow ([@JaGeo][jageo], [#137](https://github.com/materialsproject/atomate2/pull/137))
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- Molecular dynamics VASP job ([@mjwen][mjwen], [#134](https://github.com/materialsproject/atomate2/pull/134))
1134

1235
Enhancements:
1336

14-
- 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))
37+
- Update IO classes to use pymatgen base classes ([@rkingsbury][rkingsbury], [#141](https://github.com/materialsproject/atomate2/pull/141))
38+
- 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))
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- Regenerate calc_types enum ([@mjwen](https://github.com/mjwen), [#153](https://github.com/materialsproject/atomate2/pull/153))
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- Fix code examples in docs ([@JaGeo][jageo], [#169](https://github.com/materialsproject/atomate2/pull/169))
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- Fix f-orbital DOS properties ([@arosen93][arosen], [#138](https://github.com/materialsproject/atomate2/pull/138))
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- Fix `mock_run_vasp` testing to accept args ([@mjwen][mjwen], [#151](https://github.com/materialsproject/atomate2/pull/151))
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- Regenerate calc_types enum ([@mjwen][mjwen], [#153](https://github.com/materialsproject/atomate2/pull/153))
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v0.0.7
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------
2649

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New features:
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- Include band-related features (e.g. band center, bandwidth, skewness, kurtosis) in
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VASP schema ([@arosen93](https://github.com/arosen93), [#92](https://github.com/materialsproject/atomate2/pull/92))
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VASP schema ([@arosen93][arosen], [#92](https://github.com/materialsproject/atomate2/pull/92))
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- Add `use_auto_ispin` and `update_user_potcar_functional` powerups
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Enhancements:
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- Add `is_hubbard` and `hubbards` to VASP task doc.
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- Migrate build system to pyproject.toml.
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- Migrate docs to jupyter-book.
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- Docs improvements ([@janosh](https://github.com/janosh), [@mjwen](https://github.com/mjwen))
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- Docs improvements ([@janosh][janosh], [@mjwen][mjwen])
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Bug fixes:
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- Fix HSE tags.
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- Fix running bader.
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- Make potcar_spec argument usable ([@jmmshn](https://github.com/jmmshn), [#83](https://github.com/materialsproject/atomate2/pull/83))
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- Replace monty which with shutil which ([@arosen93](https://github.com/arosen93), [#92](https://github.com/materialsproject/atomate2/pull/92))
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- Fix `calculate_deformation_potentials()` ([@janosh](https://github.com/janosh), [#94](https://github.com/materialsproject/atomate2/pull/94))
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- Fix gzipping of files with numerical suffixes ([@jmmshn](https://github.com/jmmshn), [#116](https://github.com/materialsproject/atomate2/pull/116))
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- Make potcar_spec argument usable ([@jmmshn][jmmshn], [#83](https://github.com/materialsproject/atomate2/pull/83))
68+
- Replace monty which with shutil which ([@arosen93][arosen], [#92](https://github.com/materialsproject/atomate2/pull/92))
69+
- Fix `calculate_deformation_potentials()` ([@janosh][janosh], [#94](https://github.com/materialsproject/atomate2/pull/94))
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- Fix gzipping of files with numerical suffixes ([@jmmshn][jmmshn], [#116](https://github.com/materialsproject/atomate2/pull/116))
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v0.0.6
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------
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New features:
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- cclib task document supporting virtually all popular molecular DFT codes out-of-the-box
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([@arosen93](https://github.com/arosen93), [#64](https://github.com/materialsproject/atomate2/pull/64))
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([@arosen93][arosen], [#64](https://github.com/materialsproject/atomate2/pull/64))
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Enhancements:
5881

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- 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))
88+
- 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))
99+
- Base schema for molecule task documents ([@arosen93][arosen], [#54](https://github.com/materialsproject/atomate2/pull/54))
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Bug fixes:
79102

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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))
81104
- 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:
101124
Enhancements:
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103126
- 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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- Docs updates ([@arosen93](https://github.com/arosen93), [#13](https://github.com/materialsproject/atomate2/pull/13) [#17](https://github.com/materialsproject/atomate2/pull/17))
127+
- Add MP base sets ([@arosen93][arosen], [#27](https://github.com/materialsproject/atomate2/pull/27))
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- Docs updates ([@arosen93][arosen], [#13](https://github.com/materialsproject/atomate2/pull/13) [#17](https://github.com/materialsproject/atomate2/pull/17))
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- Options to strip band structure and DOS projects to reduce object sizes.
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- Input sets now use generators to avoid serialization issues.
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- Use smart efermi finding to remove errors with tetrahedron integration in VASP 6.
@@ -112,11 +135,11 @@ Bug fixes:
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- Use PBEsol by default.
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- Increase number of significant figures when writing POSCAR files.
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- Remove unused INCAR settings ([@arosen93](https://github.com/arosen93))
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- Add missing LASPH flags on vdW functionals ([@arosen93](https://github.com/arosen93), [#31](https://github.com/materialsproject/atomate2/pull/31))
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- Use `NSW=0` in static calculations ([@arosen93](https://github.com/arosen93), [#10](https://github.com/materialsproject/atomate2/pull/10))
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- `LREAL = False` in static jobs by default ([@arosen93](https://github.com/arosen93), [#23](https://github.com/materialsproject/atomate2/pull/23))
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- Add missing functionals in output schema ([@arosen93](https://github.com/arosen93), [#12](https://github.com/materialsproject/atomate2/pull/12))
138+
- Remove unused INCAR settings ([@arosen93][arosen])
139+
- Add missing LASPH flags on vdW functionals ([@arosen93][arosen], [#31](https://github.com/materialsproject/atomate2/pull/31))
140+
- Use `NSW=0` in static calculations ([@arosen93][arosen], [#10](https://github.com/materialsproject/atomate2/pull/10))
141+
- `LREAL = False` in static jobs by default ([@arosen93][arosen], [#23](https://github.com/materialsproject/atomate2/pull/23))
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- Add missing functionals in output schema ([@arosen93][arosen], [#12](https://github.com/materialsproject/atomate2/pull/12))
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- Many output schema fixes.
121144
- Better support for FireWorks.
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- Support writing additional files in VASP jobs.
@@ -135,3 +158,14 @@ v0.0.1
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------
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Initial release.
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[nwinner]: https://github.com/nwinner
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[jageo]: https://github.com/JaGeo
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[zhuoying]: https://github.com/Zhuoying
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[jmmshn]: https://github.com/jmmshn
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[mkhorton]: https://github.com/mkhorton
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[QuantumChemist]: https://github.com/QuantumChemist
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[janosh]: https://github.com/janosh
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[mjwen]: https://github.com/mjwen
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[arosen]: https://github.com/arosen93
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[rkingsbury]: https://github.com/rkingsbury

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