.gitignore
.python-version
LICENSE
README.md
pyproject.toml
uv.lock
.github/workflows/pytest.yml
.github/workflows/wheel.yml
pygfnxtb/__init__.py
pygfnxtb.egg-info/PKG-INFO
pygfnxtb.egg-info/SOURCES.txt
pygfnxtb.egg-info/dependency_links.txt
pygfnxtb.egg-info/entry_points.txt
pygfnxtb.egg-info/requires.txt
pygfnxtb.egg-info/top_level.txt
pygfnxtb/ase/__init__.py
pygfnxtb/ase/_base.py
pygfnxtb/cli/__init__.py
pygfnxtb/exe/__init__.py
pygfnxtb/exe/help.txt
pygfnxtb/exe/xcontrol.adoc
pygfnxtb/exe/0_params/.param_gfnff.xtb
pygfnxtb/exe/0_params/param_gfn0-xtb.txt
pygfnxtb/exe/0_params/param_gfn1-si-xtb.txt
pygfnxtb/exe/0_params/param_gfn1-xtb.txt
pygfnxtb/exe/0_params/param_gfn2-xtb.txt
pygfnxtb/exe/0_params/param_ipea-xtb.txt
pygfnxtb/exe/darwin_arm64/check_dylib.sh
pygfnxtb/exe/darwin_arm64/libblas.3.dylib
pygfnxtb/exe/darwin_arm64/libdftd4.3.dylib
pygfnxtb/exe/darwin_arm64/libgcc_s.1.1.dylib
pygfnxtb/exe/darwin_arm64/libgfortran.5.dylib
pygfnxtb/exe/darwin_arm64/liblapack.3.dylib
pygfnxtb/exe/darwin_arm64/libmctc-lib.0.dylib
pygfnxtb/exe/darwin_arm64/libmulticharge.0.dylib
pygfnxtb/exe/darwin_arm64/libomp.dylib
pygfnxtb/exe/darwin_arm64/libopenblas.0.dylib
pygfnxtb/exe/darwin_arm64/libquadmath.0.dylib
pygfnxtb/exe/darwin_arm64/libs-dftd3.1.dylib
pygfnxtb/exe/darwin_arm64/libtblite.0.dylib
pygfnxtb/exe/darwin_arm64/libtoml-f.0.dylib
pygfnxtb/exe/darwin_arm64/xtb.exe
pygfnxtb/exe/linux_x86_64/xtb.exe
pygfnxtb/exe/windows_amd64/libiomp5md.dll
pygfnxtb/exe/windows_amd64/xtb.exe
tests/test_ase_basic.py
tests/test_ase_motion.py
tests/test_ase_solvent.py
tests/test_available.py