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MAINT: Decouple `save_calc_results` from `write_extxyz` (optional) 1 of 1 checklist item completed!3367
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Add `atoms.get_kinetic_stress()` and `atoms.get_kinetic_stresses()` 1 of 1 checklist item completed!3362
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Draft: Rewrite of the LAMMPS text reader to fix poor performance (especially when indexing) 3 of 3 checklist items completed!3354
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Bussi thermostat implementation 0 of 4 checklist items completed!3350
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Draft: Cp2k shell timeout 0 of 4 checklist items completed!3348
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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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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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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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Draft: MAINT: Add `write_castep_geom` and `write_castep_md` etc. 3 of 3 checklist items completed!3229
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ENH Phonons: New class method to save results & new class to enable future analysis 3 of 3 checklist items completed!3215