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BUG: Set the correct ParserVersion in DFTB+ 2 of 4 checklist items completed!3302
- Merged
- 3
updated -
✨ ENH: add functionality repeat and transform to bz_plot in ase.dft.bz 1 of 1 checklist item completed!3301
- Merged
- 27
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Remove `prefix` from `OldShellProfile` to rather rely on `calc.prefix` on-the-fly 2 of 2 checklist items completed!3300
- Merged
- 1
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Make `Gaussian` calculator tests pass again 3 of 3 checklist items completed!3299
- Merged
- 1
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Fix tests for Python 3.12 1 of 1 checklist item completed!3298
- Merged
- 3
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Make `Siesta` work with `DOS` 4 of 4 checklist items completed!3295
- Merged
- 1
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DOC: Fixed formatting for ``allow_shared_calculator`` 1 of 1 checklist item completed!3291
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- 1
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Ensure the GULP calculator respects `directory` 3 of 4 checklist items completed!3290updated
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Removed unnecessary else statement in the read_ion function 2 of 4 checklist items completed!3289
- Merged
- 4
- Approved
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Move `FixSymmetry` to constraints module and fix the `.todict()` method 4 of 4 checklist items completed!3288
- Merged
- 3
- 1
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Remove hardcoded worlds and world.barriers from optimize 4 of 4 checklist items completed!3287
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- 17
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Add the missing `todict()` method on `FixSymmetry` 4 of 4 checklist items completed!3286updated
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raise ValueError if one tries to write 'True' or 'False' in a kvp to a db 2 of 4 checklist items completed!3285
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- 1
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Implementation of FIRE2.0 and ABCFIRE 3 of 4 checklist items completed!3284
- Merged
- 19
- 1
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Make atoms-wrapper for counting steps optimizable 0 of 4 checklist items completed!3283
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- 1
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attempt to fix windows failure 0 of 4 checklist items completed!3281updated
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Further Siesta refactoring steps 0 of 3 checklist items completed!3279
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- 7
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Extract most of siesta fdf processing as standalone features 1 of 4 checklist items completed!3278
- Merged
- 1
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Siesta output reader 0 of 4 checklist items completed!3276
- Merged
- 1
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CIF: Fix handling of spacegroups with quotation marks 2 of 4 checklist items completed!3275
- Merged
- 3
updated