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Fix `Atoms.__delitem__` to reset `calc.results` 4 of 4 checklist items completed!3307
- Merged
- 5
updated -
Add additional dipole-moment parser from `l601.exe` in `read_gaussian_out` 3 of 3 checklist items completed!3306
- Merged
- 4
- 1
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Additional binary keys for espresso 0 of 4 checklist items completed!3305
- Merged
- 1
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Multiple maintenance fixes 0 of 4 checklist items completed!3304updated
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Use np.ptp(a) instead of a.ptp() 0 of 4 checklist items completed!3303
- Merged
- 10
- 1
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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
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- 3
updated -
- Closed
- 1
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Make `Siesta` work with `DOS` 4 of 4 checklist items completed!3295
- Merged
- 1
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Draft: Wannier bands 4 of 4 checklist items completed!3294
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Update npt.py 0 of 3 checklist items completed!3293
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Update npt.py. 0 of 3 checklist items completed!3292
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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
updated