CHANGELOG.md
LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.py
docs/conf.py
docs/examples.rst
docs/index.rst
docs/installation.rst
docs/introduction.rst
docs/license.rst
docs/operators_keywords.rst
docs/requirements.txt
docs/usage.rst
firecode/TEST_NOTEBOOK.ipynb
firecode/__init__.py
firecode/__main__.py
firecode/_gaussian.py
firecode/algebra.py
firecode/ase_manipulations.py
firecode/atropisomer_module.py
firecode/automep.py
firecode/concurrent_test.py
firecode/embedder.py
firecode/embedder_options.py
firecode/embeds.py
firecode/errors.py
firecode/firecode_debug.log
firecode/graph_manipulations.py
firecode/hypermolecule_class.py
firecode/mep_relaxer.py
firecode/modify_settings.py
firecode/mprof.py
firecode/multiembed.py
firecode/nci.py
firecode/numba_functions.py
firecode/operators.py
firecode/optimization_methods.py
firecode/parameters.py
firecode/pka.py
firecode/profiler.py
firecode/pruning.py
firecode/pt.py
firecode/quotes.json
firecode/quotes.py
firecode/reactive_atoms_classes.py
firecode/references.py
firecode/rmsd.py
firecode/settings.py
firecode/solvents.py
firecode/tests.py
firecode/torsion_module.py
firecode/utils.py
firecode.egg-info/PKG-INFO
firecode.egg-info/SOURCES.txt
firecode.egg-info/dependency_links.txt
firecode.egg-info/requires.txt
firecode.egg-info/top_level.txt
firecode/calculators/__init__.py
firecode/calculators/_gaussian.py
firecode/calculators/_mopac.py
firecode/calculators/_openbabel.py
firecode/calculators/_orca.py
firecode/calculators/_xtb.py
firecode/tests/C2F2H4.xyz
firecode/tests/C2H4.xyz
firecode/tests/CH3Cl.xyz
firecode/tests/HCOOH.xyz
firecode/tests/HCOOOH.xyz
firecode/tests/chelotropic.txt
firecode/tests/cyclical.txt
firecode/tests/dihedral.txt
firecode/tests/string.txt
firecode/tests/trimolecular.txt