LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
src/AcAuto3D.egg-info/PKG-INFO
src/AcAuto3D.egg-info/SOURCES.txt
src/AcAuto3D.egg-info/dependency_links.txt
src/AcAuto3D.egg-info/requires.txt
src/AcAuto3D.egg-info/top_level.txt
src/Auto3D/.gitignore
src/Auto3D/SPE.py
src/Auto3D/__init__.py
src/Auto3D/auto3D.py
src/Auto3D/isomer_engine.py
src/Auto3D/ranking.py
src/Auto3D/tautomer.py
src/Auto3D/utils.py
src/Auto3D/utils_file.py
src/Auto3D/ASE/__init__.py
src/Auto3D/ASE/geometry.py
src/Auto3D/ASE/thermo.py
src/Auto3D/batch_opt/ANI2xt_no_rep.py
src/Auto3D/batch_opt/ANI2xt_rep.py
src/Auto3D/batch_opt/__init__.py
src/Auto3D/batch_opt/batchopt.py
src/Auto3D/models/__init__.py
src/Auto3D/models/aimnet2_wb97m-d3_0.jpt
src/Auto3D/models/aimnet2_wb97m_ens_f.jpt
src/Auto3D/models/ani2xt_no_repulsion.pt
tests/test_SPE.py
tests/test_auto3D.py
tests/test_isomer_engine.py
tests/test_tauto.py
tests/test_thermo.py
tests/test_utils.py