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Add test cases for multistate equilibration and run
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wiederm committed Jan 2, 2024
1 parent 7046330 commit c610b94
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13 changes: 13 additions & 0 deletions chiron/tests/test_multistate.py
Original file line number Diff line number Diff line change
Expand Up @@ -128,9 +128,22 @@ def test_multistate_equilibration(ho_multistate_sampler):
),
)

a = 7


def test_multistate_run(ho_multistate_sampler):
import numpy as np

ho_multistate_sampler.equilibrate(10)
assert np.allclose(
ho_multistate_sampler._energy_thermodynamic_states,
np.array(
[
[4.81132936, 3.84872651, 3.10585403],
[6.54490519, 5.0176239, 3.85019779],
[9.48260307, 7.07196712, 5.21255827],
]
),
)
ho_multistate_sampler.run(10)

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