Bug #3144
Task #2045: API design and language bindings
Task #2893: Integrate gmxapi Python package
gmxapi.mdrun does not clearly expose the output trajectory.
Description
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.
Related issues
Associated revisions
History
#1 Updated by Eric Irrgang over 1 year ago
- Private changed from Yes to No
#2 Updated by Eric Irrgang over 1 year ago
- Related to Feature #3149: Python user interface for obtaining simulation artifacts as files. added
#3 Updated by Eric Irrgang over 1 year ago
- Status changed from New to Resolved
Applied in changeset 17175faa49085a0890db2ec10f6a3f8484d42d32.
#4 Updated by Paul Bauer over 1 year ago
- Status changed from Resolved to Closed
Add trajectory output to mdrun operation.
Fixes #3144
Change-Id: Ic9e1eb988bc9c934eb8e9cd6009008e6e60d8342