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Allow build_unit_cell to return atom site labels #38

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Merged
janbridley merged 19 commits into from
Mar 12, 2025
Merged

Allow build_unit_cell to return atom site labels #38

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09e90f4
Return additional data with unit cell
janbridley Mar 11, 2025
e64efb3
Clean up build_unit_cell
janbridley Mar 11, 2025
3c09e61
Test structured array
janbridley Mar 11, 2025
706225e
Swap back to multi-array return
janbridley Mar 11, 2025
3a53b21
Reset default for additional_columns
janbridley Mar 11, 2025
c88799b
Re-enable realspace duplicate check
janbridley Mar 11, 2025
172ab00
Fix format error
janbridley Mar 11, 2025
686b831
Remove unnecessary TODO
janbridley Mar 11, 2025
2c7c902
Fix type hinting in read_cell_params
janbridley Mar 12, 2025
c2a926b
Document additional_columns
janbridley Mar 12, 2025
8c09004
Clean up comments
janbridley Mar 12, 2025
5f1fe42
Clean up docstrings
janbridley Mar 12, 2025
40603a6
Add tests for new functionality
janbridley Mar 12, 2025
937ad1f
Fix None formatting in docstrings
janbridley Mar 12, 2025
2c863a8
Clean up other docstrings
janbridley Mar 12, 2025
67cb678
Clean up examples and verbose logging
janbridley Mar 12, 2025
bc2c1b3
Fix for python 3.7
janbridley Mar 12, 2025
793a43b
Re-enable parameterized rounding
janbridley Mar 12, 2025
953a8d6
Update ChangeLog
janbridley Mar 12, 2025
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Fix type hinting in read_cell_params
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@janbridley
janbridley committed Mar 12, 2025
commit 2c7c9025ee4b07db96e0d2c8fabefe484a679a0c
8 changes: 4 additions & 4 deletions parsnip/parsnip.py
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Expand Up @@ -410,11 +410,11 @@ def read_cell_params(self, degrees: bool = True, normalize: bool = False):
Parameters
----------
degrees : bool, optional
When True, angles are returned in degrees (as per the CIF spec). When
False, angles are converted to radians. Default value = ``True``
normalize: (bool, optional)
When ``True``, angles are returned in degrees (as in the CIF spec). When
``False``, angles are converted to radians. Default value = ``True``
normalize: bool, optional
Whether to scale the unit cell such that the smallest lattice parameter
is `1.0`.
is ``1.0``.
Default value = ``False``

Returns
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