Closed badisa closed 2 months ago
@mcwitt @maxentile I noticed that after https://github.com/proteneer/timemachine/pull/1290 we had changed test_nonbonded.py
to test cutoff=1.2
but that setup_dhfr
uses cutoff=1.0
which meant that for any tests that don't override the cutoff could use the wrong cutoff.
Changed to set the cutoff to 1.2 in https://github.com/proteneer/timemachine/pull/1322/commits/f46d0e8d51582daf27bf8ddffcb1d83248ad6d11
pytest.mark.parameterize
test both to better align with our common way of writing tests as well as make it easier to tell which set of parameters triggered the OOMs.