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                                            Atul C Thakur

[Bug]: Inconsistent Return Types in RelaxCalc

### Email (Optional) _No response_ ### Version v0.3.2 ### Which OS(es) are you using? - [x] MacOS - [ ] Windows - [ ] Linux ### What happened? `RelaxCalc` currently...

bug

relax

[WIP] Add `GBCalc` class for Grain Boundary Energy Calculation

## Summary ### Description This PR introduces the `GBCalc` class, which provides a high-level interface for calculating grain boundary energies of crystalline materials using `PESCalculator` and Pymatgen structures. It supports:...