.gitignore
.pre-commit-config.yaml
LICENSE
README.md
pyproject.toml
uv.lock
.github/workflows/ci.yml
.github/workflows/pypi.yml
notebooks/tutorial.ipynb
src/neural_optimiser/__init__.py
src/neural_optimiser.egg-info/PKG-INFO
src/neural_optimiser.egg-info/SOURCES.txt
src/neural_optimiser.egg-info/dependency_links.txt
src/neural_optimiser.egg-info/requires.txt
src/neural_optimiser.egg-info/top_level.txt
src/neural_optimiser/calculators/__init__.py
src/neural_optimiser/calculators/_fairchem.py
src/neural_optimiser/calculators/_mace.py
src/neural_optimiser/calculators/_mmff94.py
src/neural_optimiser/calculators/_rand.py
src/neural_optimiser/calculators/base.py
src/neural_optimiser/conformers/__init__.py
src/neural_optimiser/conformers/_conformer.py
src/neural_optimiser/conformers/_conformer_batch.py
src/neural_optimiser/datasets/base.py
src/neural_optimiser/optimisers/__init__.py
src/neural_optimiser/optimisers/_bfgs.py
src/neural_optimiser/optimisers/base.py
tests/conftest.py
tests/calculators/test_fairchem.py
tests/calculators/test_mace.py
tests/calculators/test_mmff94.py
tests/calculators/test_rand.py
tests/conformers/test_conformer.py
tests/conformers/test_conformer_batch.py
tests/models/MACE_SPICE2_NEUTRAL.model
tests/optimisers/test_base.py
tests/optimisers/test_bfgs.py