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Fix test
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ajfriedman22 committed Oct 24, 2024
1 parent 8075aa0 commit ba5d975
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion ensemble_md/tests/test_replica_exchange_EE.py
Original file line number Diff line number Diff line change
Expand Up @@ -882,7 +882,7 @@ def test_combine_weights(self, params_dict):
[0.0, 0.26761, 0.12656, 1.28994, 2.58161, 3.40522, 5.14597, 5.1271, 4.71232],
[0.0, -0.24036, -0.21415, 0.90212, 1.88597, 3.5445, 4.62079, 4.48149, 4.84671]]
w_3, g_vec_3 = REXEE.combine_weights(weights)
assert np.allclose(list(g_vec_3), [0.0, 0.03813, 0.08744, 0.58124, 1.424376, 1.86745, 3.24031, 3.09609, 3.5702, 0.0, 0.26761, 0.12656, 1.28994, 2.58161, 3.40522, 5.14597, 5.1271, 4.71232, 0.0, -0.24036, -0.21415, 0.90212, 1.88597, 3.5445, 4.62079, 4.48149, 4.84671]) # noqa: E501
assert np.allclose(list(g_vec_3), [0.0, 0.03813, 0.08744, 0.58124, 1.42376, 1.86745, 3.24031, 3.09609, 3.5702, 0.0, 0.26761, 0.12656, 1.28994, 2.58161, 3.40522, 5.14597, 5.1271, 4.71232, 0.0, -0.24036, -0.21415, 0.90212, 1.88597, 3.5445, 4.62079, 4.48149, 4.84671]) # noqa: E501

def test_histogram_correction(self, params_dict):
REXEE = get_REXEE_instance(params_dict)
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