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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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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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!3340
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!1583
- Closed
- 28
- 1
updated -
WIP: New DFTB+ calculator with a cleaner interface 0 of 4 checklist items completed!1727
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Add calc.write for DFTD3 3 of 4 checklist items completed!3328
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Apply ruff "SIM" fix 0 of 4 checklist items completed!3323
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Apply "UP" ruff fixes 0 of 4 checklist items completed!3324
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Fix ValueError while writing atoms with stress tensor to extxyz 4 of 4 checklist items completed!3261
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WIP: New PySCF Calculator 2 of 4 checklist items completed!1362
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Update npt.py. 0 of 3 checklist items completed!3292
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Explicit symmetrize 1 of 3 checklist items completed!3192
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- Closed
- 1
updated -
Draft: ENH: Surface termination 1 of 3 checklist items completed!3191
- Closed
- 2
updated -
Update TURBOMOLE calculator 3 of 4 checklist items completed!3267
- Closed
updated -
Use f-strings for VASP `CalculationFailed` message 2 of 4 checklist items completed!3266
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