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Implement arbitrary k-points for espresso calculator 4 of 4 checklist items completed!3339
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MAINT: Add `write_castep_geom` and `write_castep_md` etc. 3 of 3 checklist items completed!3229
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non collinear magmom and magmoms for vasp outcar 1 of 4 checklist items completed!3342
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Draft: Add ability to send positions to CP2K via file 2 of 6 checklist items completed!3341
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!3340
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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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BUG: avoid parsing unsupported singlepoint properties 2 of 4 checklist items completed!3338
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[Draft] ENH: Proper restarting during optimisations/MDs 4 of 9 checklist items completed!3310
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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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Add PWmat module (io, calculator) 2 of 4 checklist items completed!3312
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Draft: Adding ruff support for ASE 2 of 4 checklist items completed!3103
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!3280
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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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BUG: fix DFTB+ 24.1 compatibility #1438 1 of 4 checklist items completed!3282