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coarse-graining / cgnet

learning coarse-grained force fields
BSD 3-Clause "New" or "Revised" License
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fixed GeometryStatistics instancing bug in test_gpu.py #125

Closed nec4 closed 5 years ago

nec4 commented 5 years ago

Development:

There was a bug in generate_model() in test_gpu.py, which was throwing an error during the instancing of the GeometryStatistics object because the features were not specified. This change in the default features for GeometryStatistics was changed recently with the merging of SchNet utilities to the master branch, but we likely never encountered this bug because it requires a local GPU. Hence, it was encountered when I ran nosetests -v on a GPU-armed machined. I set all backbone feature kwargs to True and now the all tests (including the GPU ones) run fine. Let me know if you see anything else that needs to be changed.

brookehus commented 5 years ago

LGTM as long as it passes on a GPU, so I leave this to @Dom1L to test/merge. Thanks for finding this!