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qmlcode
qmllib
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Feature/release workflow
- #28
#28
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andersx
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Feature/release workflow
#28
andersx
wants to merge 27 commits into
qmlcode:main
qmlcode/qmllib:main
from
andersx:feature/release-workflow
andersx/qmllib:feature/release-workflow
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Commits on Feb 16, 2026
Fix CMake build system and remove legacy build files
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Add pybind11 bindings for Fortran solver functions
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Refactor fsolvers.f90 to eliminate code duplication
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Add pybind11 bindings for representations and utils modules
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Add input validation back to representation functions
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Add comprehensive input validation to all representation functions
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Remove example kernel files and build configuration
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Restore compiler optimization flags for all modules
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Merge pull request #1 from andersx/fix/cmake-build-system
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Add pybind11 bindings for kernels
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Convert gradient kernels from f2py to pybind11 (#3)
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Convert SLATM to pybind11 and remove ARAD representation (#4)
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WIP: Migrate FCHL representations from f2py to pybind11 (#5)
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Commits on Feb 17, 2026
Complete FCHL migration from f2py to pybind11 (#6)
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Feature/fix gradient kernels (#7)
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Commits on Feb 18, 2026
Fix/fchl openmp race conditions (#8)
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Fix local kernel functions to handle arbitrary representation sizes (#9)
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Fix test_gdml_derivative and add diagnostics to remaining xfail tests (#10)
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Convert README from RST to Markdown
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Remove README.rst in favor of README.md (#11)
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Add strict ruff and mypy linting (#12)
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Migrate from mypy to ty for type checking (#13)
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Migrate fqrlq_solve, fcond, and fcond_ge from f2py to pybind11 (#14)
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Commits on Feb 19, 2026
Separate integration tests from unit tests for faster CI (#15)
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Optimize FCHL kernel tests with symmetry
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WAdded ci build for macos (#17)
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Commits on Feb 20, 2026
Add release workflow for PyPI wheel publishing
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