diff --git a/.gitignore b/.gitignore index 8455b645a..a1edc96b3 100644 --- a/.gitignore +++ b/.gitignore @@ -15,7 +15,7 @@ benchmark_xyz *.pyc *checkpoint* *.pt -/runs +/tests/runs /quicktest.py /*.ipt /*.params @@ -39,3 +39,5 @@ dist Untitled.ipynb /nnp_training.py /test*.py +.coverage +htmlcov/ diff --git a/tests/test_data.py b/tests/test_data.py index 0d5a875d4..a59dbb83c 100644 --- a/tests/test_data.py +++ b/tests/test_data.py @@ -7,7 +7,6 @@ dataset_path = os.path.join(path, '../dataset/ani-1x/sample.h5') batch_size = 256 ani1x = torchani.models.ANI1x() -consts = ani1x.consts sae_dict = ani1x.sae_dict aev_computer = ani1x.aev_computer diff --git a/tests/test_neurochem.py b/tests/test_neurochem.py index 381b45142..0930c74a2 100644 --- a/tests/test_neurochem.py +++ b/tests/test_neurochem.py @@ -13,7 +13,7 @@ class TestNeuroChem(unittest.TestCase): def testNeuroChemTrainer(self): d = torch.device('cpu') - trainer = torchani.neurochem.Trainer(iptpath, d, True, 'runs') + trainer = torchani.neurochem.Trainer(iptpath, d, True, os.path.join(path, 'runs')) # test if loader construct correct model self.assertEqual(trainer.aev_computer.aev_length, 384) diff --git a/tests/test_vibrational.py b/tests/test_vibrational.py index 08e78e98b..c0f7f28a5 100644 --- a/tests/test_vibrational.py +++ b/tests/test_vibrational.py @@ -34,6 +34,7 @@ def testVibrationalWavenumbers(self): modes = [] for j in range(6, 6 + len(freq)): modes.append(vib.get_mode(j)) + vib.clean() modes = torch.tensor(modes) # compute vibrational by torchani species = model.species_to_tensor(molecule.get_chemical_symbols()).unsqueeze(0)