doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.
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Temporarily cut 3 failing warnings tests (pymatgen yet to release latest version; https://github.com/materialsproject/pymatgen/pull/4521)
af19807View on GitHubUpdate `per_charge` handling for `FermiSolver` methods (pt.2) and fix `delta_gap` handling for `py-sc-fermi` backend, and expand tests
44d0bc3View on GitHubUpdate `per_charge` handling for `FermiSolver` methods
512bacaView on GitHub2.4k
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