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Bug #3144

Task #2045: API design and language bindings

Task #2893: Integrate gmxapi Python package

gmxapi.mdrun does not clearly expose the output trajectory.

Added by Eric Irrgang about 1 month ago. Updated 26 days ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
gmxapi
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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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

Related to GROMACS - Feature #3149: Python user interface for obtaining simulation artifacts as files.New

Associated revisions

Revision 17175faa (diff)
Added by Eric Irrgang 28 days ago

Add trajectory output to mdrun operation.

Fixes #3144

Change-Id: Ic9e1eb988bc9c934eb8e9cd6009008e6e60d8342

History

#1 Updated by Eric Irrgang about 1 month ago

  • Private changed from Yes to No

#2 Updated by Eric Irrgang about 1 month ago

  • Related to Feature #3149: Python user interface for obtaining simulation artifacts as files. added

#3 Updated by Eric Irrgang 28 days ago

  • Status changed from New to Resolved

#4 Updated by Paul Bauer 26 days ago

  • Status changed from Resolved to Closed

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