Add united test for trainer.test and description in the example (#165)

materialsvirtuallab · Sep 13, 2023 · c55cf17 · c55cf17
1 parent 9c79457
commit c55cf17
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Showing 2 changed files with 6 additions and 4 deletions.
diff --git a/examples/Training a M3GNet Potential with PyTorch Lightning.ipynb b/examples/Training a M3GNet Potential with PyTorch Lightning.ipynb
@@ -268,7 +268,8 @@
    "source": [
     "# If you wish to disable GPU or MPS (M1 mac) training, use the accelerator=\"cpu\" kwarg.\n",
     "logger = CSVLogger(\"logs\", name=\"M3GNet_training\")\n",
-    "trainer = pl.Trainer(max_epochs=1, accelerator=\"cpu\", logger=logger)\n",
+    "# Inference mode = False is required for calculating forces, stress in test mode and prediction mode\n",
+    "trainer = pl.Trainer(max_epochs=1, accelerator=\"cpu\", logger=logger, inference_mode=False)\n",
     "trainer.fit(model=lit_module, train_dataloaders=train_loader, val_dataloaders=val_loader)"
    ]
   },
@@ -405,7 +406,7 @@
    "source": [
     "# If you wish to disable GPU or MPS (M1 mac) training, use the accelerator=\"cpu\" kwarg.\n",
     "logger = CSVLogger(\"logs\", name=\"M3GNet_finetuning\")\n",
-    "trainer = pl.Trainer(max_epochs=1, accelerator=\"cpu\", logger=logger)\n",
+    "trainer = pl.Trainer(max_epochs=1, accelerator=\"cpu\", logger=logger, inference_mode=False)\n",
     "trainer.fit(model=lit_module_finetune, train_dataloaders=train_loader, val_dataloaders=val_loader)"
    ]
   },
@@ -467,7 +468,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.10.4"
+   "version": "3.10.9"
   }
  },
  "nbformat": 4,

diff --git a/tests/utils/test_training.py b/tests/utils/test_training.py
@@ -113,9 +113,10 @@ def test_m3gnet_training(self, LiFePO4, BaNiO3):
         model = M3GNet(element_types=element_types, is_intensive=False)
         lit_model = PotentialLightningModule(model=model, stress_weight=0.0001)
         # We will use CPU if MPS is available since there is a serious bug.
-        trainer = pl.Trainer(max_epochs=5, accelerator=device)
+        trainer = pl.Trainer(max_epochs=5, accelerator=device, inference_mode=False)
 
         trainer.fit(model=lit_model, train_dataloaders=train_loader, val_dataloaders=val_loader)
+        trainer.test(lit_model, dataloaders=test_loader)
 
         pred_LFP_energy = model.predict_structure(LiFePO4)
         pred_BNO_energy = model.predict_structure(BaNiO3)