Python API #5
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Python API #5
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- add interface class wrapping the CDLL - sanity check for ndarrays (type, size) - rework ASE Calculator to be independent of the ctypes interface - add unit test for the three Hamiltonians - add mypy, pytest and pylint to meson.build - ignore __pycache__ in the working directory - moved old xtb.py to scripts - flake8 test in meson.build - additional test for the library interface - added GBSA Python API - GFN1 return now charges, dipole moments and bond orders - unified interface for molecular and periodic GFN0 - updated setup.py and corresponding README - allows passing number of unpaired electrons to the API - fix test with unpaired electrons - added stress tensor as property to GFN0 Calculator - updated description for Python package - added a sanity check for multiplicities and electron number - adjusted optimization script for new setup
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Jun 6, 2024
- better inline docstrings for classes - add readthedocs badge
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This will bring the
xtbPython API on the same level as thedftd4Python API. Suggestion on what to support are welcome.setup.pyforxtbpytestand enforce it inmeson.buildmypyand enforce it inmeson.buildctypes.util.find_libraryandnumpy.ctypeslibpylintandflake8checks inmeson.buildor error on wrong input)This pull request is breaking API compatibility.