LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
src/Auto3D/.gitignore
src/Auto3D/SPE.py
src/Auto3D/__init__.py
src/Auto3D/auto3D.py
src/Auto3D/auto3Dcli.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.egg-info/PKG-INFO
src/Auto3D.egg-info/SOURCES.txt
src/Auto3D.egg-info/dependency_links.txt
src/Auto3D.egg-info/entry_points.txt
src/Auto3D.egg-info/requires.txt
src/Auto3D.egg-info/top_level.txt
src/Auto3D/ASE/__init__.py
src/Auto3D/ASE/geometry.py
src/Auto3D/ASE/thermo.py
src/Auto3D/ASE/__pycache__/__init__.cpython-39.pyc
src/Auto3D/ASE/__pycache__/geometry.cpython-39.pyc
src/Auto3D/ASE/__pycache__/thermo.cpython-39.pyc
src/Auto3D/__pycache__/SPE.cpython-39.pyc
src/Auto3D/__pycache__/__init__.cpython-39.pyc
src/Auto3D/__pycache__/auto3D.cpython-39.pyc
src/Auto3D/__pycache__/auto3Dcli.cpython-39.pyc
src/Auto3D/__pycache__/isomer_engine.cpython-39.pyc
src/Auto3D/__pycache__/ranking.cpython-39.pyc
src/Auto3D/__pycache__/tautomer.cpython-39.pyc
src/Auto3D/__pycache__/utils.cpython-39.pyc
src/Auto3D/__pycache__/utils_file.cpython-39.pyc
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/batch_opt/__pycache__/ANI2xt_no_rep.cpython-39.pyc
src/Auto3D/batch_opt/__pycache__/__init__.cpython-39.pyc
src/Auto3D/batch_opt/__pycache__/batchopt.cpython-39.pyc
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