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Defect generation updates #133
Defect generation updates #133
Commits on Jun 19, 2023
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Pass
VoronoiInterstitialGenerator
parameters through to `Topography……Analyzer` (bugfix)
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Pass
min_dist
fromVoronoiInterstitialGenerator
initialisation th……rough to `InterstitialGenerator` superclass (bugfix)
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Refactor
filter_colliding
to return coords _and_ index, for correct…… multiplicities (bugfix)
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Add
equivalent_sites
parameter toDefect
objects and `target_frac……_coords` parameter to `get_supercell_structure` to allow choice of generated defect site in supercell
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Commits on Jun 22, 2023
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Commits on Jun 25, 2023
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Automatically bump
max_cell_range
to 2 inTopographyAnalyzer
if `……num_atoms < 5`, for accurate/complete Voronoi tessellation (small unit cells anyway so negligible cost!)
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Use
oxi_state
of substituting specie in the host structure if prese……nt (when guessing oxi state of substitution defect) – i.e. antisite defects!
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Commits on Jul 14, 2023
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Merge remote-tracking branch 'origin/main'
# Conflicts: # pymatgen/analysis/defects/generators.py
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Add
target_frac_coords
andreturn_site
toDefectComplex
`get_su……percell_structure` to make compatible with supertype `Defect`
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Commits on Jul 30, 2023
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Commits on Aug 5, 2023
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Commits on Aug 8, 2023
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Merge remote-tracking branch 'origin/defect_generation_updates' into …
…defect_generation_updates
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Make Defect.equivalent_sites match element symbol for Defect.site (ra…
…ther than Defect.defect_site) with `Substitution` defects
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Commits on Aug 12, 2023
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Remove oxidation states from defect supercell sites (as well as overa…
…ll returned structure)
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Add tests for
target_frac_coords
withget_supercell_structure
for…… `Interstitial` and `Substitution`
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