.gitignore
.pre-commit-config.yaml
Dockerfile-strain-relief
LICENSE
MANIFEST.in
README.md
ci.yml
env.yml
pyproject.toml
uv.lock
.vscode/launch.json
assets/strain_relief_logo.png
assets/strain_relief_protocol.png
data/example_ligboundconf.sdf
data/example_ligboundconf_input.parquet
examples/example_script.sh
examples/examples.sh
examples/mace_training_script.sh
examples/tutorial.ipynb
models/MACE_SPICE2_NEUTRAL.model
src/strain_relief/__init__.py
src/strain_relief/compute_strain.py
src/strain_relief/calculators/__init__.py
src/strain_relief/calculators/_mmff94.py
src/strain_relief/calculators/_nnp.py
src/strain_relief/cmdline/__init__.py
src/strain_relief/cmdline/_strain_relief.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/energy_eval/__init__.py
src/strain_relief/energy_eval/_energy_eval.py
src/strain_relief/energy_eval/_mmff94.py
src/strain_relief/energy_eval/_nnp.py
src/strain_relief/hydra_config/__init__.py
src/strain_relief/hydra_config/default.yaml
src/strain_relief/hydra_config/conformers/default.yaml
src/strain_relief/hydra_config/energy_eval/default.yaml
src/strain_relief/hydra_config/energy_eval/fairchem.yaml
src/strain_relief/hydra_config/energy_eval/mace.yaml
src/strain_relief/hydra_config/energy_eval/mmff94.yaml
src/strain_relief/hydra_config/energy_eval/mmff94s.yaml
src/strain_relief/hydra_config/experiment/fairchem.yaml
src/strain_relief/hydra_config/experiment/mace.yaml
src/strain_relief/hydra_config/experiment/mmff94s.yaml
src/strain_relief/hydra_config/io/default.yaml
src/strain_relief/hydra_config/minimisation/fairchem.yaml
src/strain_relief/hydra_config/minimisation/mace.yaml
src/strain_relief/hydra_config/minimisation/mmff94.yaml
src/strain_relief/hydra_config/minimisation/mmff94s.yaml
src/strain_relief/hydra_config/model/fairchem.yaml
src/strain_relief/hydra_config/model/mace.yaml
src/strain_relief/io/__init__.py
src/strain_relief/io/_io.py
src/strain_relief/io/utils_mol_format.py
src/strain_relief/io/utils_s3.py
src/strain_relief/minimisation/__init__.py
src/strain_relief/minimisation/_minimisation.py
src/strain_relief/minimisation/_mmff94.py
src/strain_relief/minimisation/_nnp.py
src/strain_relief/minimisation/utils_bfgs.py
src/strain_relief/minimisation/utils_minimisation.py
src/strain_relief/types/__init__.py
src/strain_relief/types/_types.py
tests/__init__.py
tests/conftest.py
tests/test_compute_strain.py
tests/test_init.py
tests/calculators/__init__.py
tests/calculators/test_mmff94.py
tests/cmdline/__init__.py
tests/cmdline/test_strain_relief.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/data/water.xyz
tests/energy_eval/__init__.py
tests/energy_eval/test_energy_eval.py
tests/energy_eval/test_mmff94.py
tests/energy_eval/test_nnp.py
tests/io/__init__.py
tests/io/test_io.py
tests/io/test_utils_mol_format.py
tests/minimisation/_init__.py
tests/minimisation/test_minimisation.py
tests/minimisation/test_mmff94.py
tests/minimisation/test_nnp.py
tests/minimisation/test_utils_bfgs.py
tests/minimisation/test_utils_minimisation.py
tests/models/MACE.model