Fix the CI

Author: Raimondas Galvelis

.github/workflows/CI.yml

@@ -28,7 +28,7 @@ jobs:
         key: ${{ runner.os }}-${{ env.CACHE_NUMBER }}-${{ hashFiles('environment.yml') }}
       env:
         # Increase this value to reset cache if environment.yml has not changed
-        CACHE_NUMBER: 0
+        CACHE_NUMBER: 1
 
     - name: Create a conda environment
       uses: conda-incubator/setup-miniconda@v2
@@ -51,4 +51,4 @@ jobs:
         flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
 
     - name: Run tests
-      run: pytest
+      run: pytest -v

tests/test_cfconv.py

@@ -1,3 +1,4 @@
+import pytest
 from pytest import mark
 import torch as pt
 from torchmdnet.models.torchmd_gn import CFConv as RefCFConv
@@ -11,6 +12,9 @@
 @mark.parametrize('cutoff_upper', [5.0, 10.0])
 def test_cfconv(device, num_atoms, num_filters, num_rbfs, cutoff_upper):
 
+    if not pt.cuda.is_available() and device == 'cuda':
+        pytest.skip('No GPU')
+
     device = pt.device(device)
 
     # Generate random inputs

tests/test_optimize.py

@@ -1,3 +1,4 @@
+import pytest
 from pytest import mark
 import torch as pt
 from torchmdnet.models.model import create_model
@@ -7,6 +8,9 @@
 @mark.parametrize('num_atoms', [10, 100])
 def test_gn(device, num_atoms):
 
+    if not pt.cuda.is_available() and device == 'cuda':
+        pytest.skip('No GPU')
+
     device = pt.device(device)
 
     # Generate random inputs