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MAINT: Add test for `ase.io.castep.read_bands` 3 of 3 checklist items completed!3349
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Draft: Cp2k shell timeout 0 of 4 checklist items completed!3348
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Draft: More flexible command handling 0 of 4 checklist items completed!3343 3.23.0
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non collinear magmom and magmoms for vasp outcar 2 of 4 checklist items completed!3342
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!3340
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Implement arbitrary k-points for espresso calculator 4 of 4 checklist items completed!3339
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BUG: avoid parsing unsupported singlepoint properties 2 of 4 checklist items completed!3338
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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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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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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
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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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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