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DOC: Expand docs for atoms.ratttle to explain seed. 2 of 2 checklist items completed!3334
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Parse atomic charges in `read_gaussian_out` 4 of 4 checklist items completed!3332
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Add PWmat module (io, calculator) 2 of 4 checklist items completed!3312
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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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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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Use np.ptp(a) instead of a.ptp() 0 of 4 checklist items completed!3303
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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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Move `FixSymmetry` to constraints module and fix the `.todict()` method 4 of 4 checklist items completed!3288
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BUG: fix DFTB+ 24.1 compatibility #1438 1 of 4 checklist items completed!3282
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!3280
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Draft: make npt to work with both upper and lower triangular matrices 0 of 4 checklist items completed!3277
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Update TURBOMOLE calculator 2 of 4 checklist items completed!3268
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ENH: Espresso: improved documentation 0 of 4 checklist items completed!3265
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Proposal: change the .center() function such that it always respect the axis parameter 3 of 3 checklist items completed!3248
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BUG: add a to_dict in genfileio to avoid crash when .write to db 0 of 4 checklist items completed!3240
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ENH: add an optional timeout argument to Profile.run() 2 of 2 checklist items completed!3237
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Draft: Fix bug in aims `write_control` function 2 of 3 checklist items completed!3236
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MAINT: Add `write_castep_geom` and `write_castep_md` etc. 3 of 3 checklist items completed!3229