gmxapi.mdrun does not clearly expose the output trajectory. - Redmine #3144
Differences in the filesystem management of gmxapi 0.1 and <=0.0.7,
it is not clear how to get the output trajectories from mdrun or to use
them in dependent operations. This is handled in the example scripts
with a trajectory
output member, but such a member was not present in
the first gmxapi 0.1 beta release.
(from redmine: issue id 3144, created on 2019-10-14 by eirrgang, closed on 2019-10-23)
- Relations:
- relates #3149 (closed)
- parent #2893 (closed)
- Changesets:
- Revision 17175faa by Eric Irrgang on 2019-10-21T07:25:02Z:
Add trajectory output to mdrun operation.
Fixes #3144
Change-Id: Ic9e1eb988bc9c934eb8e9cd6009008e6e60d8342