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The build() function that instantiates the potential and publishes it to the MD subscriber did not check whether there was an actual subscriber object to publish to. A
pybind11::object
is initialized with a nullptr member rather than None or a reference-counted Python object, so this sort of access causes a segmentation fault instead of a Python error. We could consider initializingpy::object
members toNone
, but a simple check suffices for now. In the longer run, we are reworking this protocol and one goal should be to avoid holding Python references at all.I also checked the kassonlab/gmxapi sources and don't see any similarly unsafe uses of
py::object
, so I think this PR resolves kassonlab/gmxapi#226