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Implement spg_get_spacegroup_type_from_symmetry #176

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Merged
merged 9 commits into from
Aug 7, 2022
Merged

Implement spg_get_spacegroup_type_from_symmetry #176

merged 9 commits into from
Aug 7, 2022

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atztogo
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@atztogo atztogo commented Aug 6, 2022 •
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spg_get_spacegroup_type_from_symmetry is implemented to replace spg_get_hall_number_from_symmetry that is deprecated at v2.0.

  • C-API
  • test.c
  • Python-API
  • pytest

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codecov-commenter commented Aug 6, 2022 •
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Codecov Report

Merging #176 (008a290) into develop (9df1894) will increase coverage by 0.55%.
The diff coverage is n/a.

@@             Coverage Diff             @@
##           develop     #176      +/-   ##
===========================================
+ Coverage    84.63%   85.19%   +0.55%     
===========================================
  Files           14       16       +2     
  Lines         1204     1317     +113     
===========================================
+ Hits          1019     1122     +103     
- Misses         185      195      +10
Impacted Files Coverage Δ
spglib/__init__.py 100.00% <0.00%> (ø)
test/conftest.py 85.52% <0.00%> (ø)
test/test_spacegrouop_type_from_symmetry.py 100.00% <0.00%> (ø)
spglib/spglib.py 80.60% <0.00%> (+0.72%) ⬆️
test/test_hall_number_from_symmetry.py 100.00% <0.00%> (+6.06%) ⬆️

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atztogo
atztogo commented Aug 6, 2022
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atztogo commented Aug 6, 2022

@lan496

  • Added conftest.py, please have a look at test_spacegrouop_type_from_symmetry.py.
  • python/_spglib.c was formatted and many lines were modified, but real change is only addition of py_get_spacegroup_type_from_symmetry.
  • Docstrings of spglib.py were updated, and that for get_magnetic_symmetry_dataset was slightly modified to use a similar manner (numpy like).

lan496
lan496 reviewed Aug 7, 2022
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lan496
lan496 reviewed Aug 7, 2022
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LGTM! I left a tiny comment.

Yesterday, I learned unittest2pytest, which seems to help migrate bulit-in unittest to pytest.

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atztogo commented Aug 7, 2022

Yesterday, I learned unittest2pytest, which seems to help migrate bulit-in unittest to pytest.

For me, manual migration is easy because I wrote the current tests. But I agree, in general, it is a good idea to use those convenient tools.

@atztogo atztogo changed the title (WIP) Implement spg_get_spacegroup_type_from_symmetry Implement spg_get_spacegroup_type_from_symmetry Aug 7, 2022
@atztogo atztogo merged commit b2662f7 into develop Aug 7, 2022
@atztogo atztogo deleted the get-spgtype-from-sym branch August 7, 2022 03:27
@Liozou Liozou mentioned this pull request Apr 23, 2024
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