Add pretrained MACE (#34)

* adding mace checkpoint * update path --------- Co-authored-by: wiederm <marcus.wieder@univie.ac.at>
Exscientia · Jun 7, 2024 · 31f18ad · 31f18ad
1 parent 652a5bd
commit 31f18ad
Show file tree

Hide file tree

Showing 2 changed files with 2 additions and 2 deletions.
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
diff --git 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