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openmm / openmm-plumed

OpenMM plugin to interface with PLUMED
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Add a unit test for the Python wrapper #47

Closed raimis closed 3 years ago

raimis commented 3 years ago

Solves #46

jaimergp commented 3 years ago

LGTM. Let me run it locally first!

jaimergp commented 3 years ago

All good!

 $ ~/devel/py/jaimergp/openmm-plumed/python/tests: pytest -v Test*

=========================================================================================== test session starts ===========================================================================================
platform linux -- Python 3.9.1, pytest-6.2.2, py-1.10.0, pluggy-0.13.1 -- /home/jaime/.conda/envs/openmm-plumed-test/bin/python
cachedir: .pytest_cache
rootdir: /home/jaime/devel/py/jaimergp/openmm-plumed/python
collected 1 item                                                                                                                                                                                          

TestPlumedForce.py::TestTorchForce::testForce PASSED                                                                                                                                                [100%]

============================================================================================ 1 passed in 0.47s ============================================================================================
PLUMED:                                               Cycles        Total      Average      Minimum      Maximum
PLUMED:                                                    1     0.002026     0.002026     0.002026     0.002026
PLUMED: 1 Prepare dependencies                             1     0.000002     0.000002     0.000002     0.000002
PLUMED: 2 Sharing data                                     1     0.000016     0.000016     0.000016     0.000016
PLUMED: 3 Waiting for data                                 1     0.000050     0.000050     0.000050     0.000050
PLUMED: 4 Calculating (forward loop)                       1     0.000006     0.000006     0.000006     0.000006
PLUMED: 5 Applying (backward loop)                         1     0.000004     0.000004     0.000004     0.000004
raimis commented 3 years ago

@jaimergp just approve it and I'll merge.