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Develop #83

Merged
merged 16 commits into from
Jun 20, 2024
Merged

Develop #83

merged 16 commits into from
Jun 20, 2024

Commits on Jun 15, 2024

  1. Refactor bulk_band_gap_path to bulk_band_gap_vr

    @kavanase
    kavanase committed Jun 15, 2024
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  2. Update fermi_dos handling to allow it to be None when already par… 

    …sed, and avoid re-parsing
    @kavanase
    kavanase committed Jun 15, 2024
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  3. Update get_e_h_concs to be more robust (materialsproject/pymatgen#3879 

    )
    @kavanase
    kavanase committed Jun 15, 2024
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  4. Update docstrings to reiterate that bulk supercell VBM is used by def… 

    …ault
    @kavanase
    kavanase committed Jun 15, 2024
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Commits on Jun 18, 2024

  1. Ensure correct defect folder name shown in any parsing warnings, when… 

    … no subfolder used
    @kavanase
    kavanase committed Jun 18, 2024
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  2. Refactor bulk_dos_vr to bulk_dos in Fermi level solving functions… 

    …, to reflect preferred usage as DOS object for expedited analysis. Also update docstrings, add `get_fermi_dos`, add some utility options to simplify workflow etc
    @kavanase
    kavanase committed Jun 18, 2024
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  3. Update thermodynamics tutorial

    @kavanase
    kavanase committed Jun 18, 2024
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  4. Update tests

    @kavanase
    kavanase committed Jun 18, 2024
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  5. Update test plots

    @kavanase
    kavanase committed Jun 18, 2024
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Commits on Jun 19, 2024

  1. Make reverse-supercell-matrix determination for `generate_supercell=F… 

    …alse` more robust, and add test for this
    @kavanase
    kavanase committed Jun 19, 2024
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  2. Ensure errors thrown for unrecognised kwargs in DefectsGenerator an… 

    …d add tests
    @kavanase
    kavanase committed Jun 19, 2024
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  3. Add get_doping function with updated code (from materialsproject/py… 

    …matgen#3879) so `pymatgen` version constraint not required
    @kavanase
    kavanase committed Jun 19, 2024
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  4. Remove unused function

    @kavanase
    kavanase committed Jun 19, 2024
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  5. Bump changelog and version number for release

    @kavanase
    kavanase committed Jun 19, 2024
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  6. Update supercell_gen_kwargs test

    @kavanase
    kavanase committed Jun 19, 2024
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  7. Formatting updates

    @kavanase
    kavanase committed Jun 19, 2024
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