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ruff FBT003 fixes 0 of 4 checklist items completed!3317updated
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Ruff C4 fix 0 of 4 checklist items completed!3316updated
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Minimal ruff fixes 0 of 4 checklist items completed!3315updated
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Allow for the user to override the templates in GenericFileIOCalculators 1 of 3 checklist items completed!3313
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Add PWmat module (io, calculator) 2 of 4 checklist items completed!3312
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Add additional dipole-moment parser from `l601.exe` in `read_gaussian_out` (issue reported in !3306 fixed) 2 of 2 checklist items completed!3311
- Merged
- 1
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[Draft] ENH: Proper restarting during optimisations/MDs 4 of 9 checklist items completed!3310
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MAINT: Move `CastepParam` and `CastepCell` into the `io` directory 1 of 1 checklist item completed!3309
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- 1
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Add `custom_per_atom_properties` and `custom_per_config_properties` options to `write_extxyz` 4 of 4 checklist items completed!3308
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Fix `Atoms.__delitem__` to reset `calc.results` 4 of 4 checklist items completed!3307
- Merged
- 5
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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
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✨ 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
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- 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
updated