.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/mch.rst
docs/source/modules.rst
docs/source/_autosummary/mchammer.Atom.rst
docs/source/_autosummary/mchammer.Bond.rst
docs/source/_autosummary/mchammer.Collapser.rst
docs/source/_autosummary/mchammer.MCStepResult.rst
docs/source/_autosummary/mchammer.Molecule.rst
docs/source/_autosummary/mchammer.Optimizer.rst
docs/source/_autosummary/mchammer.Result.rst
docs/source/_autosummary/mchammer.StepResult.rst
docs/source/_autosummary/mchammer.get_atom_distance.rst
docs/source/_autosummary/mchammer.get_bond_vector.rst
docs/source/_autosummary/mchammer.get_radius.rst
docs/source/_autosummary/mchammer.rotate_molecule_by_angle.rst
docs/source/_autosummary/mchammer.rotation_matrix_arbitrary_axis.rst
docs/source/_autosummary/mchammer.rst
docs/source/_autosummary/mchammer.test_move.rst
docs/source/_autosummary/mchammer.translate_atoms_along_vector.rst
docs/source/_autosummary/mchammer.translate_molecule_along_vector.rst
docs/source/_static/workflow.png
docs/source/_templates/class.rst
docs/source/_templates/module.rst
examples/benzene.mol
examples/benzene_maxd_vs_step.pdf
examples/benzene_opt.mol
examples/benzene_opt.out
examples/benzene_pot_vs_step.pdf
examples/coll_opt.out
examples/coll_poc_opt.mol
examples/coll_res_poc_opt.mol
examples/collapser_example.py
examples/collapser_result_example.py
examples/minimum_example.py
examples/poc.mol
examples/poc_opt.mol
examples/poc_opt_nci.mol
examples/some_complex.mol
examples/stk_example.py
src/MCHammer.egg-info/PKG-INFO
src/MCHammer.egg-info/SOURCES.txt
src/MCHammer.egg-info/dependency_links.txt
src/MCHammer.egg-info/requires.txt
src/MCHammer.egg-info/top_level.txt
src/mchammer/__init__.py
src/mchammer/_version.py
src/mchammer/_internal/__init__.py
src/mchammer/_internal/atom.py
src/mchammer/_internal/bond.py
src/mchammer/_internal/collapser.py
src/mchammer/_internal/mc_operations.py
src/mchammer/_internal/molecule.py
src/mchammer/_internal/optimizer.py
src/mchammer/_internal/radii.py
src/mchammer/_internal/results.py
src/mchammer/_internal/utilities.py
tests/__init__.py
tests/conftest.py
tests/atom/__init__.py
tests/atom/test_atom.py
tests/bond/__init__.py
tests/bond/test_bond.py
tests/collapser/__init__.py
tests/collapser/test_collapser.py
tests/molecule/__init__.py
tests/molecule/test_molecule.py
tests/optimizer/__init__.py
tests/optimizer/test_optimizer.py
tests/stk_reproduction/__init__.py
tests/stk_reproduction/collapser.mol
tests/stk_reproduction/make_known.py
tests/stk_reproduction/mchammer.mol
tests/stk_reproduction/test_stk.py
tests/stk_reproduction/utilities.py
tests/utilities/__init__.py
tests/utilities/test_utilities.py