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Signed-off-by: Jinzhe Zeng <[email protected]>
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njzjz committed Jan 25, 2024
1 parent 60d6566 commit 1cdca9e
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1 change: 1 addition & 0 deletions tests/test_force_grad.py
Original file line number Diff line number Diff line change
Expand Up @@ -95,6 +95,7 @@ def get_dataset(self, system_index=0, batch_index=0):

def test_force_grad(self, threshold=1e-3, delta0=1e-6, seed=20):
result0 = self.model(**get_data(self.origin_batch))
np.random.default_rng().seed(seed)
errors = np.zeros((self.dpdatasystem._natoms, 3))
for atom_index in range(self.dpdatasystem._natoms):
for axis_index in range(3):
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