Converted AMOEBA code to work with OpenMM 7.6#1201
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swails
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Oct 5, 2021
| @@ -1713,12 +1713,12 @@ class TestAmoebaParm(TestCaseRelative): | |||
| def test_amoeba_forces(self): | |||
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Can you remove the @pytest.mark.xfail line above the TestAmoebaParm class? That line makes failed tests in this test class non-fatal (in the test report, it marks tests that fail with an x but still reports a successful run, or with a capital X if the test actually passed).
https://docs.pytest.org/en/latest/how-to/skipping.html#xfail-mark-test-functions-as-expected-to-fail
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Thanks! |
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I copied the implementations of the forces from ForceField and verified that the test cases pass.