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Related to MSG, I think @lan496 may be easier to see the reason of failures, but otherwise I will have a look. |
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Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## develop #576 +/- ##
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+ Coverage 74.09% 74.33% +0.23%
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Files 25 26 +1
Lines 8049 7878 -171
Branches 1682 1630 -52
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- Hits 5964 5856 -108
+ Misses 1577 1541 -36
+ Partials 508 481 -27
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Found my typo |
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Pull Request Overview
This PR migrates the Python API to use pybind11 for generating bindings. Key changes include the update of type annotations in the Python stub file, the addition of new pybind11 function bindings in the C++ headers and implementation, and related updates to the build configuration and changelog.
Reviewed Changes
Copilot reviewed 7 out of 8 changed files in this pull request and generated no comments.
Show a summary per file
| File | Description |
|---|---|
| python/spglib/_spglib.pyi | Updated type annotations and added deprecation decorator |
| python/py_bindings.h | Added function bindings using pybind11 |
| python/_spglib.cpp | Implemented the pybind11 module for the Spglib binding |
| pyproject.toml | Updated build requirements to include pybind11 |
| ChangeLog.md | Documented the migration to pybind11 for the Python API |
Files not reviewed (1)
- python/CMakeLists.txt: Language not supported
Comments suppressed due to low confidence (2)
python/spglib/_spglib.pyi:105
- Confirm that tests are updated to cover the new 'atom_types' parameter in the symmetry_with_collinear_spin function.
atom_types: np.ndarray,
python/spglib/_spglib.pyi:98
- Ensure that the 'deprecated' decorator is imported or defined in this module to avoid a NameError at runtime.
@deprecated("Not used")
Signed-off-by: Cristian Le <[email protected]>
Signed-off-by: Cristian Le <[email protected]>
For now we make the dict from the python side directly. A further simplification would be to move the class inside as a C++ class or making it a thin wrapper of one. That I will probably postpone until we get enough familiarity with the tools. Depends-on: #576
Took a while to convert these, but I got the basic structure there.
However, there are some test failures that I would need help pinning down.