Create physics_ml_exs.yaml

Exscientia · Jun 17, 2024 · 71f8a52 · 71f8a52
1 parent be538dc
commit 71f8a52
Showing 1 changed file with 27 additions and 0 deletions.
diff --git a/scripts/physics_ml_exs.yaml b/scripts/physics_ml_exs.yaml
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+# config.yaml
+potentials:
+  - provider: "physics-ml"
+    model_name: "ANI"
+    precision: "32"
+    position_scaling: 10.0
+    output_scaling: 4.184 # 4.184 * 627
+    rev: "8a18da7"
+    model_path_in_repo : 'pipelines/model_training/model'
+    repo_url: '[email protected]:exscientia/qmml-experiments.git'
+    device: "cuda"
+
+tests:
+
+  - protocol: "waterbox_test"
+    edge_length: 25
+    ensemble: "nvt"
+    annealing: false
+    nr_of_simulation_steps: 100000
+    temperature: 300
+
+  - protocol: "waterbox_test"
+    edge_length: 25
+    ensemble: "npt"
+    annealing: false
+    nr_of_simulation_steps: 100000
+    temperature: 500