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Cleanup tests #487

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merged 5 commits into from
Jun 17, 2020
Merged

Cleanup tests #487

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58c6179
cleanup after test_vibrational to avoid .pckl files everywhere
IgnacioJPickering Jun 17, 2020
38fff36
only dump test_neurochem's runs into torchani/tests
IgnacioJPickering Jun 17, 2020
7bf6309
avoid runs inside tests/
IgnacioJPickering Jun 17, 2020
7d112ec
Add coverage to gitignore
IgnacioJPickering Jun 17, 2020
2e9e864
consts is unnecessary here
IgnacioJPickering Jun 17, 2020
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4 changes: 3 additions & 1 deletion .gitignore
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Original file line number Diff line number Diff line change
Expand Up @@ -15,7 +15,7 @@ benchmark_xyz
*.pyc
*checkpoint*
*.pt
/runs
/tests/runs
/quicktest.py
/*.ipt
/*.params
Expand All @@ -39,3 +39,5 @@ dist
Untitled.ipynb
/nnp_training.py
/test*.py
.coverage
htmlcov/
1 change: 0 additions & 1 deletion tests/test_data.py
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Expand Up @@ -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

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2 changes: 1 addition & 1 deletion tests/test_neurochem.py
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Expand Up @@ -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)
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1 change: 1 addition & 0 deletions tests/test_vibrational.py
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Expand Up @@ -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)
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