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fix: stop PySCF runs before using unconverged states
…2.3.2 vs 2.4.0), filename of gradient behaviour
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- fixes for CP2K 2026.2 changes relating to xTB
- bugfix for nonperiodic calculations
- Support for Skala implementation via GauXC (not tested)
- fix for wrong behaviour of pointcharge gradient (thanks allenjbTX)
- initial support for PBCs (not tested)