diff --git a/guardowl/tests/data/physics-ml/mace/model_artefacts/module_checkpoint.ckpt b/guardowl/tests/data/physics-ml/mace/model_artefacts/module_checkpoint.ckpt new file mode 100644 index 0000000..7442ff3 Binary files /dev/null and b/guardowl/tests/data/physics-ml/mace/model_artefacts/module_checkpoint.ckpt differ diff --git a/scripts/test_config.yaml b/scripts/test_config.yaml index 43e0d0a..7323c60 100644 --- a/scripts/test_config.yaml +++ b/scripts/test_config.yaml @@ -5,7 +5,7 @@ potentials: precision: "64" position_scaling: 10.0 output_scaling: 2623.368 # 4.184 * 627 - model_path: "/guardowl/tests/data/physics-ml/mace" + model_path: "../guardowl/tests/data/physics-ml/mace" device: "cuda" - provider: "openmm-ml" @@ -44,7 +44,7 @@ tests: temperature: 300 - protocol: "waterbox_test" - edge_length: 25 + edge_length: 15 ensemble: "npt" annealing: false nr_of_simulation_steps: 50