gmxapi.mdrun has not guaranteed "trajectory" output
The output.trajectory
attribute of gmxapi.mdrun
references was hard-coded to look for traj.trr
in the resolution to #3144 (closed).
However, this file is not guaranteed to exist.
The proposed fix is to
- map the
trajectory
output to the value of the-o
mdrun argument. - guarantee the presence of a
-o
mdrun argument (with a default value oftraj.trr
.
This issue will be resolved as part of #4284 (closed).