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[WIP] 0.24.0 release and testing #1149

Merged
merged 2 commits into from
Feb 26, 2019
Merged

[WIP] 0.24.0 release and testing #1149

merged 2 commits into from
Feb 26, 2019

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jchodera
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@andrrizzi : I'm currently running all the tests on this proposed release.

@jchodera
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Only one test failure on lilac, and this seems to be due to a problematic failure criterion:

======================================================================
FAIL: Test that the harmonic restraint simulated free energy equals the standard state correction
----------------------------------------------------------------------
Traceback (most recent call last):
  File "/home/chodera/miniconda/lib/python3.6/site-packages/nose/case.py", line 197, in runTest
    self.test(*self.arg)
  File "/lila/home/chodera/github/choderalab/yank/Yank/tests/test_restraints.py", line 229, in test_flat_bottom_free_energy
    general_restraint_run(options)
  File "/lila/home/chodera/github/choderalab/yank/Yank/tests/test_restraints.py", line 209, in general_restraint_run
    assert np.allclose(DeltaF_restraints, DeltaF_simulated, rtol=2*dDeltaF_simulated), 'Standard state correction is inaccurate.\n' + msg
AssertionError: Standard state correction is inaccurate.
Computed:     0.000          kT
Actual:       0.000 +-    0.000 kT
ERROR:        0.000 +-    0.000 kT


----------------------------------------------------------------------
Ran 511 tests in 1745.561s

FAILED (SKIP=1, failures=1)

@andrrizzi : If this looks good to you, can you merge this and cut a new release with these release notes? If you have time, you can cut a new conda release to as described in #1146

@jchodera jchodera requested a review from andrrizzi February 26, 2019 05:58
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On it!

@andrrizzi andrrizzi merged commit 4dfcc8e into master Feb 26, 2019
@andrrizzi andrrizzi deleted the 0.24.0 branch February 26, 2019 09:20
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2 participants