.gitignore
.readthedocs.yaml
LICENSE
justfile
pyproject.toml
readme.rst
.github/pull_request_template.md
.github/workflows/publish_release.yml
.github/workflows/tests.yml
docs/Makefile
docs/source/conf.py
docs/source/index.rst
docs/source/modules.rst
docs/source/spd.rst
docs/source/_autosummary/spindry.Atom.rst
docs/source/_autosummary/spindry.Bond.rst
docs/source/_autosummary/spindry.Molecule.rst
docs/source/_autosummary/spindry.Potential.rst
docs/source/_autosummary/spindry.SpdPotential.rst
docs/source/_autosummary/spindry.Spinner.rst
docs/source/_autosummary/spindry.SupraMolecule.rst
docs/source/_autosummary/spindry.VaryingEpsilonPotential.rst
docs/source/_autosummary/spindry.calculate_centroid_distance.rst
docs/source/_autosummary/spindry.calculate_min_atom_distance.rst
docs/source/_autosummary/spindry.get_atom_distance.rst
docs/source/_autosummary/spindry.rst
docs/source/_templates/class.rst
docs/source/_templates/module.rst
examples/comp_new_guest.mol
examples/comp_new_host.mol
examples/component_example.py
examples/custom_pot_fn_out.mol
examples/custom_potential_example.py
examples/host_guest.mol
examples/host_guest_out.mol
examples/host_multi_guest.mol
examples/host_multi_guest_out.mol
examples/minimum_example.py
examples/multi_guest_example.py
examples/poc.mol
examples/min_example_output/conf_0.xyz
examples/min_example_output/conf_1.xyz
examples/min_example_output/conf_10.xyz
examples/min_example_output/conf_2.xyz
examples/min_example_output/conf_3.xyz
examples/min_example_output/conf_4.xyz
examples/min_example_output/conf_5.xyz
examples/min_example_output/conf_6.xyz
examples/min_example_output/conf_7.xyz
examples/min_example_output/conf_8.xyz
examples/min_example_output/conf_9.xyz
src/SpinDry.egg-info/PKG-INFO
src/SpinDry.egg-info/SOURCES.txt
src/SpinDry.egg-info/dependency_links.txt
src/SpinDry.egg-info/requires.txt
src/SpinDry.egg-info/top_level.txt
src/spindry/__init__.py
src/spindry/_version.py
src/spindry/_internal/__init__.py
src/spindry/_internal/potential.py
src/spindry/_internal/spinner.py
src/spindry/_internal/supramolecule.py
src/spindry/_internal/utilities.py
tests/__init__.py
tests/conftest.py
tests/test_utilities.py
tests/utilities.py
tests/potential/__init__.py
tests/potential/test_potential.py
tests/spinner/__init__.py
tests/spinner/test_spinner.py
tests/stk_reproduction/__init__.py
tests/stk_reproduction/make_known.py
tests/stk_reproduction/spinner.mol
tests/stk_reproduction/test_stk.py
tests/supramolecule/__init__.py
tests/supramolecule/test_supramolecule.py