Niggli reduction before finding hall number from symmetry operations#589
Niggli reduction before finding hall number from symmetry operations#589atztogo merged 4 commits intospglib:developfrom
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Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## develop #589 +/- ##
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+ Coverage 74.33% 74.46% +0.13%
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Files 26 26
Lines 7878 7887 +9
Branches 1633 1637 +4
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+ Hits 5856 5873 +17
+ Misses 1541 1532 -9
- Partials 481 482 +1
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Wrote a test in C. I suppose this is covered by CI. Am I correct, @LecrisUT? |
LecrisUT
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You can also put the tests in the python side. Eventually we will have to consolidate them, but until then I don't mind where they are.
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I found a critical bug in python interface. spglib/python/spglib/spglib.py Line 1158 in 36a3938 This spglib/python/spglib/spglib.py Line 1252 in 36a3938 Should I be better to make another PR for this fix? |
I did find some inconsistencies, where the transpose is done on the Cpp side. Don't remember which ones these are, but I will try to consolidate them in #579 and do them all in the cpp side. Edit: Checked the cpp side. It's not transposed there either :/ |
Co-authored-by: Cristian Le <[email protected]>
spglib/python/spglib/spglib.py Line 2054 in 36a3938 In python, crystal structure is given in this format, but for |
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How about making another PR for the fix of the python interface? If this way, we can first merge this PR after approval, then I will make the fix and its PR. |
Of course. Do you think you can find a test where it breaks? Usually I make the test commit first and run the CI to confirm it actually breaks/covers the thing we are fixing (in this case I confirmed locally by reverting the commit). |
I will try in this way. |
@atztogo I think it is better to separate PR |
Possibly, |
Fix #584