- Add
fastchempot heatmap plotting for arbitrary dimension systems; see https://doped.readthedocs.io/en/latest/chemical_potentials_tutorial.html#analysing-and-visualising-the-chemical-potential-limits - Modularise
DefectsParserin preparation for additional code support (Quantum Espresso; #133) - Automatically identify dimer bonds in defect supercells and inform user of potential spin polarisation
- Detect cases of matching kpoint grids but mismatching shifts
- Update defect clustering naming behaviour (https://doped.readthedocs.io/en/latest/doped.thermodynamics.html#doped.thermodynamics.name_defect_cluster)
- Updates to be fully compatible with latest
pymatgen(#144) numpyv2 (and v1) compatibility- Various robustness updates and improvements.