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Python interface for MSG #71

Merged
merged 5 commits into from
Feb 11, 2025
Merged

Python interface for MSG #71

merged 5 commits into from
Feb 11, 2025

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lan496
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@lan496 lan496 commented Feb 10, 2025

Closes #33

@lan496 lan496 mentioned this pull request Jan 22, 2025
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codecov-commenter commented Feb 10, 2025

Codecov Report

Attention: Patch coverage is 1.90678% with 463 lines in your changes missing coverage. Please review.

Project coverage is 83.00%. Comparing base (a87f793) to head (287a311).

Files with missing lines Patch % Lines
moyopy/src/dataset/magnetic_space_group.rs 0.00% 158 Missing ⚠️
moyopy/src/base/magnetic_cell.rs 0.00% 154 Missing ⚠️
moyopy/src/dataset/space_group.rs 0.00% 84 Missing ⚠️
moyopy/src/base/operation.rs 0.00% 30 Missing ⚠️
moyopy/src/data/magnetic_space_group_type.rs 0.00% 30 Missing ⚠️
moyopy/src/lib.rs 0.00% 7 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main      #71      +/-   ##
==========================================
- Coverage   88.36%   83.00%   -5.36%     
==========================================
  Files          45       49       +4     
  Lines        5869     6250     +381     
==========================================
+ Hits         5186     5188       +2     
- Misses        683     1062     +379     

☔ View full report in Codecov by Sentry.
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@lan496 lan496 added the enhancement New feature or request label Feb 11, 2025
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lan496 commented Feb 11, 2025

I've checked this PR with MAGNDATA entries. symprec=1e-4 works in almost all cases except 2 mcifs that require large symprec~1e-2.
For larger symprec like 1e-3, some mcifs are failed in primitive magnetic symmetry search, which possibly comes from lack of significant digits in mcifs.

@lan496 lan496 marked this pull request as ready for review February 11, 2025 12:41
@lan496 lan496 merged commit 4fc015a into main Feb 11, 2025
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@lan496 lan496 deleted the moyopy-msg branch February 11, 2025 12:41
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Support magnetic space group
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