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eirrgang
added
task
Task in support of a larger issue
gmxapi
pertains to this repository and the Python module support
labels
Dec 6, 2018
eirrgang
changed the title
Make operation inputs and outputs are compatible with simulation operation inputs and outputs.
Make operation inputs and outputs compatible with simulation operation
Dec 7, 2018
I think I had more notes on this, but I think they got lost in a browser crash. :-\ I think they were notes about broadcast, scatter, gather, reduce, and map concepts, but that is relevant to other issues, too...
Note: We know that gmx.commandline_operation inputs are ultimately passed as file names, so we can define default file types for gmxapi operations that can be used in such a context. E.g. md.output.trajectory is implicitly converted to a trr file when used in such a context.
subtask of #190
depends #203
Allow simulation operation inputs and outputs to interoperate with
gmx.InputFile
andgmx.OutputFile
from #203Example: Concatenate trajectories produced by an ensemble of simulations
The text was updated successfully, but these errors were encountered: