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Use get_refined_structure with symprec and angle_tolerance during decoding #86

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merged 2 commits into from
Jun 11, 2022
Merged

Use get_refined_structure with symprec and angle_tolerance during decoding #86

merged 2 commits into from
Jun 11, 2022

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@sgbaird sgbaird commented Jun 11, 2022

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@sgbaird sgbaird merged commit 96e7dbb into main Jun 11, 2022
@sgbaird sgbaird deleted the symprec branch June 11, 2022 06:19
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sgbaird commented Jun 14, 2022

Since I messed up the changes by doing cherry picking of commits or similar:

xtal2png/src/xtal2png/core.py

Lines 645 to 648 in d9ee96a

spa = SpacegroupAnalyzer(
structure, symprec=self.symprec, angle_tolerance=self.angle_tolerance
)
structure = spa.get_refined_structure()

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sgbaird commented Jun 14, 2022

get_primitive_standard_structure is probably better. See #94

@sgbaird sgbaird restored the symprec branch June 14, 2022 17:48
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