.gitignore
.pre-commit-config.yaml
.python-version
Cargo.toml
JustFile
MANIFEST.in
README.md
pyproject.toml
pytest.ini
ruff.toml
rustfmt.toml
.github/workflows/pre-commit.yaml
.github/workflows/release.yaml
.github/workflows/tests.yaml
src/ase_extension/__init__.py
src/ase_extension/_ext.pyi
src/ase_extension.egg-info/PKG-INFO
src/ase_extension.egg-info/SOURCES.txt
src/ase_extension.egg-info/dependency_links.txt
src/ase_extension.egg-info/requires.txt
src/ase_extension.egg-info/top_level.txt
src/ase_extension/calculators/__init__.py
src/ase_extension/calculators/xtb.py
src/ase_extension/constraints/__init__.py
src/ase_extension/constraints/bias.py
src/ase_extension/constraints/confine.py
src/ase_extension/constraints/fix.py
src/ase_extension/geometry/__init__.py
src/ase_extension/geometry/chemical_bonding.py
src/ase_extension/geometry/molecule.py
src/ase_extension/geometry/rmsd.py
src/ase_extension/tools/__init__.py
src/ase_extension/tools/packmol.py
src/ext/lib.rs
src/ext/constraints/mod.rs
src/ext/constraints/shake.rs
src/ext/constraints/wall_potential.rs
src/ext/geometry/mod.rs
src/ext/geometry/rmsd.rs
tests/.gitkeep
tests/integration_test.rs
tests/python/conftest.py
tests/python/calculators/__init__.py
tests/python/constraints/__init__.py
tests/python/constraints/test_fix.py
tests/python/geometry/__init__.py
tests/python/geometry/test_rmsd.py
tests/python/tools/__init__.py
tests/python/tools/test_packmol.py