doped.io - #154
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….parsing``) to ``doped.core``
…propriate name now
…s & spin degeneracy
…mes & potential loaders
…d-driven discovery & warnings)
…utputs` with any calculator)
…alculationOutputs`)
…ation base class)
…e_projected_eigen`
…develop merge) Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
# Conflicts: # doped/analysis.py # doped/core.py # doped/utils/parsing.py # doped/vasp.py # examples/GGA_workflow_tutorial.ipynb # examples/Se/F_i_C2_-1_20Å_Stenciled_POSCAR # examples/Se/F_i_C2_1_20Å_Stenciled_POSCAR # examples/Se/H_Se_-1_20Å_Stenciled_POSCAR # examples/Se/H_Se_0_20Å_Stenciled_POSCAR # examples/Se/Se_20Å_Supercell_POSCAR # examples/Se/Se_i_C2_-1_20Å_Stenciled_POSCAR # examples/Se/Se_i_C2_-2_20Å_Stenciled_POSCAR # examples/Se/Se_i_C2_0_20Å_Stenciled_POSCAR # examples/Se/v_Se_-1_20Å_Stenciled_POSCAR # examples/Se/v_Se_-2_20Å_Stenciled_POSCAR # examples/Se/v_Se_0_20Å_Stenciled_POSCAR # examples/chemical_potentials_tutorial.ipynb
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This PR implements a refactoring of calculation I/O in
doped, moving all calculator-specific (e.g. VASP) code to adoped.iosubpackage, where each calculator then has its own subpackage asdoped.io.<calculator>withinputs,outputsand optionallyutilssub-modules (e.g.doped.io.vasp.outputs). A unified interface is then used for calculation inputs and outputs, streamlining the addition of new calculators (Quantum Espresso, GPAW, FHI-aims, ...) todoped.