.gitignore
.pre-commit-config.yaml
LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.sh
uv.lock
.vscode/launch.json
assets/strain_relief_plus_logo.png
assets/strain_relief_protocol.png
data/example_ligboundconf.sdf
data/example_ligboundconf_input.parquet
examples/example_config.yaml
examples/example_scripts.sh
examples/mace_training_script.sh
examples/tutorial.ipynb
hydra_config/default.yaml
hydra_config/calculator/fairchem.yaml
hydra_config/calculator/mace.yaml
hydra_config/calculator/mmff94.yaml
hydra_config/conformers/default.yaml
hydra_config/experiment/fairchem.yaml
hydra_config/experiment/mace.yaml
hydra_config/experiment/mmff94.yaml
hydra_config/experiment/pytest.yaml
hydra_config/io/default.yaml
hydra_config/optimiser/bfgs.yaml
models/MACE_SPICE2_NEUTRAL.model
src/strain_relief/__init__.py
src/strain_relief/compute_strain.py
src/strain_relief/calculators/.gitkeep
src/strain_relief/cmdline/__init__.py
src/strain_relief/cmdline/_strain_relief.py
src/strain_relief/configs/__init__.py
src/strain_relief/configs/_configs.py
src/strain_relief/conformers/__init__.py
src/strain_relief/conformers/_rdkit_generation.py
src/strain_relief/constants/__init__.py
src/strain_relief/constants/_str.py
src/strain_relief/constants/_units.py
src/strain_relief/data_types/__init__.py
src/strain_relief/data_types/_types.py
src/strain_relief/io/__init__.py
src/strain_relief/io/_input.py
src/strain_relief/io/_output.py
src/strain_relief/io/utils_s3.py
src/strain_relief/optimisation/__init__.py
src/strain_relief/optimisation/_optimisation.py
tests/__init__.py
tests/conftest.py
tests/test_compute_strain.py
tests/test_init.py
tests/cmdline/__init__.py
tests/cmdline/test_strain_relief.py
tests/configs/__init__.py
tests/configs/test_configs.py
tests/conformers/__init__.py
tests/conformers/test_rdkit_generation.py
tests/constants/__init__.py
tests/constants/test_str.py
tests/constants/test_units.py
tests/data/all_charged.parquet
tests/data/ligboundconf.parquet
tests/data/target.parquet
tests/io/__init__.py
tests/io/test_input.py
tests/io/test_output.py
tests/models/MACE.model
tests/optimisation/__init__.py
tests/optimisation/test_optimisation.py