.gitignore
README.md
conftest.py
mkdocs.yml
setup.cfg
setup.py
.github/workflows/python-app.yml
docs/index.md
docs/reference/atoms.md
docs/reference/mofun.md
mofun/__init__.py
mofun/atomic_masses.py
mofun/atoms.py
mofun/helpers.py
mofun/mofun.py
mofun/raspa_output.py
mofun/rough_uff.py
mofun/uff4mof.py
mofun.egg-info/PKG-INFO
mofun.egg-info/SOURCES.txt
mofun.egg-info/dependency_links.txt
mofun.egg-info/entry_points.txt
mofun.egg-info/requires.txt
mofun.egg-info/top_level.txt
mofun/cli/__init__.py
mofun/cli/mofun_cli.py
perf/hkustperf.py
perf/uio-66-67-perf/perf-plot.py
perf/uio-66-67-perf/uio66-67-perf.py
perf/uio-66-67-perf/uio66-linker.cml
perf/uio-66-67-perf/uio66.cif
perf/uio-66-67-perf/uio67-linker.cml
perf/uio-66-67-perf/uio67.cif
tests/__init__.py
tests/fixtures.py
tests/test_atoms.py
tests/test_atoms_load_save.py
tests/test_helpers.py
tests/test_mofun.py
tests/test_quaternions.py
tests/test_rough_uff.py
tests/hkust-1/hkust-1-3x3x3.cif
tests/hkust-1/hkust-1-3x3x3.xyz
tests/hkust-1/hkust-1-with-bonds.cif
tests/molecules/benzene.xyz
tests/molecules/octane.xyz
tests/test_atoms_load_save/atomic-masses-no-comments.lmpdat
tests/test_atoms_load_save/atomic-masses.lmpdat
tests/test_atoms_load_save/nonatomic-masses-no-comments.lmpdat
tests/test_atoms_load_save/nonatomic-masses.lmpdat
tests/uio66/uio66-linker-arb-terms.lmpdat
tests/uio66/uio66-linker-fluorinated.cif
tests/uio66/uio66-linker-no-bonds.lmpdat
tests/uio66/uio66-linker.cif
tests/uio66/uio66-linker.cml
tests/uio66/uio66-linker.lmpdat
tests/uio66/uio66.cif